Merge branch 'develop' into collected-small-changes
This commit is contained in:
Axel Kohlmeyer
@ -266,6 +266,7 @@ set(STANDARD_PACKAGES
|
|||||||
ML-QUIP
|
ML-QUIP
|
||||||
ML-RANN
|
ML-RANN
|
||||||
ML-SNAP
|
ML-SNAP
|
||||||
|
ML-POD
|
||||||
MOFFF
|
MOFFF
|
||||||
MOLECULE
|
MOLECULE
|
||||||
MOLFILE
|
MOLFILE
|
||||||
@ -432,7 +433,7 @@ if(BUILD_OMP)
|
|||||||
target_link_libraries(lmp PRIVATE OpenMP::OpenMP_CXX)
|
target_link_libraries(lmp PRIVATE OpenMP::OpenMP_CXX)
|
||||||
endif()
|
endif()
|
||||||
|
|
||||||
if(PKG_MSCG OR PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_LATTE OR PKG_ELECTRODE)
|
if(PKG_MSCG OR PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_LATTE OR PKG_ELECTRODE)
|
||||||
enable_language(C)
|
enable_language(C)
|
||||||
if (NOT USE_INTERNAL_LINALG)
|
if (NOT USE_INTERNAL_LINALG)
|
||||||
find_package(LAPACK)
|
find_package(LAPACK)
|
||||||
@ -638,7 +639,7 @@ foreach(PKG_LIB POEMS ATC AWPMD H5MD MESONT)
|
|||||||
endif()
|
endif()
|
||||||
endforeach()
|
endforeach()
|
||||||
|
|
||||||
if(PKG_ELECTRODE)
|
if(PKG_ELECTRODE OR PKG_ML-POD)
|
||||||
target_link_libraries(lammps PRIVATE ${LAPACK_LIBRARIES})
|
target_link_libraries(lammps PRIVATE ${LAPACK_LIBRARIES})
|
||||||
endif()
|
endif()
|
||||||
|
|
||||||
|
|||||||
@ -56,6 +56,7 @@ set(ALL_PACKAGES
|
|||||||
ML-HDNNP
|
ML-HDNNP
|
||||||
ML-IAP
|
ML-IAP
|
||||||
ML-PACE
|
ML-PACE
|
||||||
|
ML-POD
|
||||||
ML-QUIP
|
ML-QUIP
|
||||||
ML-RANN
|
ML-RANN
|
||||||
ML-SNAP
|
ML-SNAP
|
||||||
|
|||||||
@ -58,6 +58,7 @@ set(ALL_PACKAGES
|
|||||||
ML-HDNNP
|
ML-HDNNP
|
||||||
ML-IAP
|
ML-IAP
|
||||||
ML-PACE
|
ML-PACE
|
||||||
|
ML-POD
|
||||||
ML-QUIP
|
ML-QUIP
|
||||||
ML-RANN
|
ML-RANN
|
||||||
ML-SNAP
|
ML-SNAP
|
||||||
|
|||||||
@ -47,6 +47,7 @@ set(WIN_PACKAGES
|
|||||||
MISC
|
MISC
|
||||||
ML-HDNNP
|
ML-HDNNP
|
||||||
ML-IAP
|
ML-IAP
|
||||||
|
ML-POD
|
||||||
ML-RANN
|
ML-RANN
|
||||||
ML-SNAP
|
ML-SNAP
|
||||||
MOFFF
|
MOFFF
|
||||||
|
|||||||
@ -41,6 +41,7 @@ set(ALL_PACKAGES
|
|||||||
MEAM
|
MEAM
|
||||||
MISC
|
MISC
|
||||||
ML-IAP
|
ML-IAP
|
||||||
|
ML-POD
|
||||||
ML-SNAP
|
ML-SNAP
|
||||||
MOFFF
|
MOFFF
|
||||||
MOLECULE
|
MOLECULE
|
||||||
|
|||||||
@ -48,6 +48,7 @@ This is the list of packages that may require additional steps.
|
|||||||
* :ref:`ML-HDNNP <ml-hdnnp>`
|
* :ref:`ML-HDNNP <ml-hdnnp>`
|
||||||
* :ref:`ML-IAP <mliap>`
|
* :ref:`ML-IAP <mliap>`
|
||||||
* :ref:`ML-PACE <ml-pace>`
|
* :ref:`ML-PACE <ml-pace>`
|
||||||
|
* :ref:`ML-POD <ml-pod>`
|
||||||
* :ref:`ML-QUIP <ml-quip>`
|
* :ref:`ML-QUIP <ml-quip>`
|
||||||
* :ref:`MOLFILE <molfile>`
|
* :ref:`MOLFILE <molfile>`
|
||||||
* :ref:`MSCG <mscg>`
|
* :ref:`MSCG <mscg>`
|
||||||
@ -1411,6 +1412,49 @@ at: `https://github.com/ICAMS/lammps-user-pace/ <https://github.com/ICAMS/lammps
|
|||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
|
.. _ml-pod:
|
||||||
|
|
||||||
|
ML-POD package
|
||||||
|
-----------------------------
|
||||||
|
|
||||||
|
.. tabs::
|
||||||
|
|
||||||
|
.. tab:: CMake build
|
||||||
|
|
||||||
|
No additional settings are needed besides ``-D PKG_ML-POD=yes``.
|
||||||
|
|
||||||
|
.. tab:: Traditional make
|
||||||
|
|
||||||
|
Before building LAMMPS, you must configure the ML-POD support
|
||||||
|
settings in ``lib/mlpod``. You can do this manually, if you
|
||||||
|
prefer, or do it in one step from the ``lammps/src`` dir, using a
|
||||||
|
command like the following, which simply invoke the
|
||||||
|
``lib/mlpod/Install.py`` script with the specified args:
|
||||||
|
|
||||||
|
.. code-block:: bash
|
||||||
|
|
||||||
|
$ make lib-mlpod # print help message
|
||||||
|
$ make lib-mlpod args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial")
|
||||||
|
$ make lib-mlpod args="-m mpi" # build with default MPI compiler (settings as with "make mpi")
|
||||||
|
$ make lib-mlpod args="-m mpi -e linalg" # same as above but use the bundled linalg lib
|
||||||
|
|
||||||
|
Note that the ``Makefile.lammps`` file has settings to use the BLAS
|
||||||
|
and LAPACK linear algebra libraries. These can either exist on
|
||||||
|
your system, or you can use the files provided in ``lib/linalg``.
|
||||||
|
In the latter case you also need to build the library in
|
||||||
|
``lib/linalg`` with a command like these:
|
||||||
|
|
||||||
|
.. code-block:: bash
|
||||||
|
|
||||||
|
$ make lib-linalg # print help message
|
||||||
|
$ make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial")
|
||||||
|
$ make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi")
|
||||||
|
$ make lib-linalg args="-m gfortran" # build with GNU Fortran compiler
|
||||||
|
|
||||||
|
The package itself is activated with ``make yes-ML-POD``.
|
||||||
|
|
||||||
|
----------
|
||||||
|
|
||||||
.. _plumed:
|
.. _plumed:
|
||||||
|
|
||||||
PLUMED package
|
PLUMED package
|
||||||
|
|||||||
@ -125,6 +125,7 @@ additional letter in parenthesis: k = KOKKOS.
|
|||||||
* :doc:`group2ndx <group2ndx>`
|
* :doc:`group2ndx <group2ndx>`
|
||||||
* :doc:`hyper <hyper>`
|
* :doc:`hyper <hyper>`
|
||||||
* :doc:`kim <kim_commands>`
|
* :doc:`kim <kim_commands>`
|
||||||
|
* :doc:`fitpod <fitpod_command>`
|
||||||
* :doc:`mdi <mdi>`
|
* :doc:`mdi <mdi>`
|
||||||
* :doc:`ndx2group <group2ndx>`
|
* :doc:`ndx2group <group2ndx>`
|
||||||
* :doc:`neb <neb>`
|
* :doc:`neb <neb>`
|
||||||
|
|||||||
@ -237,6 +237,7 @@ OPT.
|
|||||||
* :doc:`oxrna2/coaxstk <pair_oxrna2>`
|
* :doc:`oxrna2/coaxstk <pair_oxrna2>`
|
||||||
* :doc:`pace (k) <pair_pace>`
|
* :doc:`pace (k) <pair_pace>`
|
||||||
* :doc:`pace/extrapolation <pair_pace>`
|
* :doc:`pace/extrapolation <pair_pace>`
|
||||||
|
* :doc:`pod <pair_pod>`
|
||||||
* :doc:`peri/eps <pair_peri>`
|
* :doc:`peri/eps <pair_peri>`
|
||||||
* :doc:`peri/lps (o) <pair_peri>`
|
* :doc:`peri/lps (o) <pair_peri>`
|
||||||
* :doc:`peri/pmb (o) <pair_peri>`
|
* :doc:`peri/pmb (o) <pair_peri>`
|
||||||
|
|||||||
@ -80,6 +80,7 @@ page gives those details.
|
|||||||
* :ref:`ML-HDNNP <PKG-ML-HDNNP>`
|
* :ref:`ML-HDNNP <PKG-ML-HDNNP>`
|
||||||
* :ref:`ML-IAP <PKG-ML-IAP>`
|
* :ref:`ML-IAP <PKG-ML-IAP>`
|
||||||
* :ref:`ML-PACE <PKG-ML-PACE>`
|
* :ref:`ML-PACE <PKG-ML-PACE>`
|
||||||
|
* :ref:`ML-POD <PKG-ML-POD>`
|
||||||
* :ref:`ML-QUIP <PKG-ML-QUIP>`
|
* :ref:`ML-QUIP <PKG-ML-QUIP>`
|
||||||
* :ref:`ML-RANN <PKG-ML-RANN>`
|
* :ref:`ML-RANN <PKG-ML-RANN>`
|
||||||
* :ref:`ML-SNAP <PKG-ML-SNAP>`
|
* :ref:`ML-SNAP <PKG-ML-SNAP>`
|
||||||
@ -1796,6 +1797,39 @@ This package has :ref:`specific installation instructions <ml-pace>` on the
|
|||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
|
.. _PKG-ML-POD:
|
||||||
|
|
||||||
|
ML-POD package
|
||||||
|
-------------------
|
||||||
|
|
||||||
|
**Contents:**
|
||||||
|
|
||||||
|
A pair style and fitpod style for Proper Orthogonal Descriptors
|
||||||
|
(POD). POD is a methodology for deriving descriptors based on the proper
|
||||||
|
orthogonal decomposition. The ML-POD package provides an efficient
|
||||||
|
implementation for running simulations with POD potentials, along with
|
||||||
|
fitting the potentials natively in LAMMPS.
|
||||||
|
|
||||||
|
**Authors:**
|
||||||
|
|
||||||
|
Ngoc Cuong Nguyen (MIT), Andrew Rohskopf (Sandia)
|
||||||
|
|
||||||
|
.. versionadded:: TBD
|
||||||
|
|
||||||
|
**Install:**
|
||||||
|
|
||||||
|
This package has :ref:`specific installation instructions <ml-pod>` on the
|
||||||
|
:doc:`Build extras <Build_extras>` page.
|
||||||
|
|
||||||
|
**Supporting info:**
|
||||||
|
|
||||||
|
* src/ML-POD: filenames -> commands
|
||||||
|
* :doc:`pair_style pod <pair_pod>`
|
||||||
|
* :doc:`command_style fitpod <fitpod_command>`
|
||||||
|
* examples/PACKAGES/pod
|
||||||
|
|
||||||
|
----------
|
||||||
|
|
||||||
.. _PKG-ML-QUIP:
|
.. _PKG-ML-QUIP:
|
||||||
|
|
||||||
ML-QUIP package
|
ML-QUIP package
|
||||||
|
|||||||
@ -298,6 +298,11 @@ whether an extra library is needed to build and use the package:
|
|||||||
- :doc:`pair pace <pair_pace>`
|
- :doc:`pair pace <pair_pace>`
|
||||||
- PACKAGES/pace
|
- PACKAGES/pace
|
||||||
- ext
|
- ext
|
||||||
|
* - :ref:`ML-POD <PKG-ML-POD>`
|
||||||
|
- Proper orthogonal decomposition potentials
|
||||||
|
- :doc:`pair pod <pair_pod>`
|
||||||
|
- pod
|
||||||
|
- ext
|
||||||
* - :ref:`ML-QUIP <PKG-ML-QUIP>`
|
* - :ref:`ML-QUIP <PKG-ML-QUIP>`
|
||||||
- QUIP/libatoms interface
|
- QUIP/libatoms interface
|
||||||
- :doc:`pair_style quip <pair_quip>`
|
- :doc:`pair_style quip <pair_quip>`
|
||||||
|
|||||||
@ -42,6 +42,7 @@ Commands
|
|||||||
echo
|
echo
|
||||||
fix
|
fix
|
||||||
fix_modify
|
fix_modify
|
||||||
|
fitpod_command
|
||||||
group
|
group
|
||||||
group2ndx
|
group2ndx
|
||||||
hyper
|
hyper
|
||||||
|
|||||||
745
doc/src/fitpod_command.rst
Normal file
745
doc/src/fitpod_command.rst
Normal file
@ -0,0 +1,745 @@
|
|||||||
|
.. index:: fitpod
|
||||||
|
|
||||||
|
fitpod command
|
||||||
|
======================
|
||||||
|
|
||||||
|
Syntax
|
||||||
|
""""""
|
||||||
|
|
||||||
|
.. parsed-literal::
|
||||||
|
|
||||||
|
fitpod Ta_param.pod Ta_data.pod
|
||||||
|
|
||||||
|
* fitpod = style name of this command
|
||||||
|
* Ta_param.pod = an input file that describes proper orthogonal descriptors (PODs)
|
||||||
|
* Ta_data.pod = an input file that specifies DFT data used to fit a POD potential
|
||||||
|
|
||||||
|
Examples
|
||||||
|
""""""""
|
||||||
|
|
||||||
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
|
fitpod Ta_param.pod Ta_data.pod
|
||||||
|
|
||||||
|
Description
|
||||||
|
"""""""""""
|
||||||
|
.. versionadded:: TBD
|
||||||
|
|
||||||
|
Fit a machine-learning interatomic potential (ML-IAP) based on proper
|
||||||
|
orthogonal descriptors (POD). Two input files are required for this
|
||||||
|
command. The first input file describes a POD potential parameter
|
||||||
|
settings, while the second input file specifies the DFT data used for
|
||||||
|
the fitting procedure.
|
||||||
|
|
||||||
|
The table below has one-line descriptions of all the keywords that can
|
||||||
|
be used in the first input file (i.e. ``Ta_param.pod`` in the example
|
||||||
|
above):
|
||||||
|
|
||||||
|
.. list-table::
|
||||||
|
:header-rows: 1
|
||||||
|
:widths: auto
|
||||||
|
|
||||||
|
* - Keyword
|
||||||
|
- Default
|
||||||
|
- Type
|
||||||
|
- Description
|
||||||
|
* - species
|
||||||
|
- (none)
|
||||||
|
- STRING
|
||||||
|
- Chemical symbols for all elements in the system and have to match XYZ training files.
|
||||||
|
* - pbc
|
||||||
|
- 1 1 1
|
||||||
|
- INT
|
||||||
|
- three integer constants specify boundary conditions
|
||||||
|
* - rin
|
||||||
|
- 1.0
|
||||||
|
- REAL
|
||||||
|
- a real number specifies the inner cut-off radius
|
||||||
|
* - rcut
|
||||||
|
- 5.0
|
||||||
|
- REAL
|
||||||
|
- a real number specifies the outer cut-off radius
|
||||||
|
* - bessel_polynomial_degree
|
||||||
|
- 3
|
||||||
|
- INT
|
||||||
|
- the maximum degree of Bessel polynomials
|
||||||
|
* - inverse_polynomial_degree
|
||||||
|
- 6
|
||||||
|
- INT
|
||||||
|
- the maximum degree of inverse radial basis functions
|
||||||
|
* - onebody
|
||||||
|
- 1
|
||||||
|
- BOOL
|
||||||
|
- turns on/off one-body potential
|
||||||
|
* - twobody_number_radial_basis_functions
|
||||||
|
- 6
|
||||||
|
- INT
|
||||||
|
- number of radial basis functions for two-body potential
|
||||||
|
* - threebody_number_radial_basis_functions
|
||||||
|
- 5
|
||||||
|
- INT
|
||||||
|
- number of radial basis functions for three-body potential
|
||||||
|
* - threebody_number_angular_basis_functions
|
||||||
|
- 5
|
||||||
|
- INT
|
||||||
|
- number of angular basis functions for three-body potential
|
||||||
|
* - fourbody_snap_twojmax
|
||||||
|
- 0
|
||||||
|
- INT
|
||||||
|
- band limit for SNAP bispectrum components (0,2,4,6,8... allowed)
|
||||||
|
* - fourbody_snap_chemflag
|
||||||
|
- 0
|
||||||
|
- BOOL
|
||||||
|
- turns on/off the explicit multi-element variant of the SNAP bispectrum components
|
||||||
|
* - quadratic_pod_potential
|
||||||
|
- 0
|
||||||
|
- BOOL
|
||||||
|
- turns on/off quadratic POD potential
|
||||||
|
|
||||||
|
All keywords except *species* have default values. If a keyword is not
|
||||||
|
set in the input file, its default value is used. The next table
|
||||||
|
describes all keywords that can be used in the second input file
|
||||||
|
(i.e. ``Ta_data.pod`` in the example above):
|
||||||
|
|
||||||
|
.. list-table::
|
||||||
|
:header-rows: 1
|
||||||
|
:widths: auto
|
||||||
|
|
||||||
|
* - Keyword
|
||||||
|
- Default
|
||||||
|
- Type
|
||||||
|
- Description
|
||||||
|
* - file_format
|
||||||
|
- extxyz
|
||||||
|
- STRING
|
||||||
|
- only the extended xyz format (extxyz) is currently supported
|
||||||
|
* - file_extension
|
||||||
|
- xyz
|
||||||
|
- STRING
|
||||||
|
- extension of the data files
|
||||||
|
* - path_to_training_data_set
|
||||||
|
- (none)
|
||||||
|
- STRING
|
||||||
|
- specifies the path to training data files in double quotes
|
||||||
|
* - path_to_test_data_set
|
||||||
|
- ""
|
||||||
|
- STRING
|
||||||
|
- specifies the path to test data files in double quotes
|
||||||
|
* - fraction_training_data_set
|
||||||
|
- 1.0
|
||||||
|
- REAL
|
||||||
|
- a real number (<= 1.0) specifies the fraction of the training set used to fit POD
|
||||||
|
* - randomize_training_data_set
|
||||||
|
- 0
|
||||||
|
- BOOL
|
||||||
|
- turns on/off randomization of the training set
|
||||||
|
* - fitting_weight_energy
|
||||||
|
- 100.0
|
||||||
|
- REAL
|
||||||
|
- a real constant specifies the weight for energy in the least-squares fit
|
||||||
|
* - fitting_weight_force
|
||||||
|
- 1.0
|
||||||
|
- REAL
|
||||||
|
- a real constant specifies the weight for force in the least-squares fit
|
||||||
|
* - fitting_regularization_parameter
|
||||||
|
- 1.0e-10
|
||||||
|
- REAL
|
||||||
|
- a real constant specifies the regularization parameter in the least-squares fit
|
||||||
|
* - error_analysis_for_training_data_set
|
||||||
|
- 0
|
||||||
|
- BOOL
|
||||||
|
- turns on/off error analysis for the training data set
|
||||||
|
* - error_analysis_for_test_data_set
|
||||||
|
- 0
|
||||||
|
- BOOL
|
||||||
|
- turns on/off error analysis for the test data set
|
||||||
|
* - basename_for_output_files
|
||||||
|
- pod
|
||||||
|
- STRING
|
||||||
|
- a basename string added to the output files
|
||||||
|
* - precision_for_pod_coefficients
|
||||||
|
- 8
|
||||||
|
- INT
|
||||||
|
- number of digits after the decimal points for numbers in the coefficient file
|
||||||
|
|
||||||
|
All keywords except *path_to_training_data_set* have default values. If
|
||||||
|
a keyword is not set in the input file, its default value is used. After
|
||||||
|
successful training, a number of output files are produced, if enabled:
|
||||||
|
|
||||||
|
* ``<basename>_training_errors.pod`` reports the errors in energy and forces for the training data set
|
||||||
|
* ``<basename>_training_analysis.pod`` reports detailed errors for all training configurations
|
||||||
|
* ``<basename>_test_errors.pod`` reports errors for the test data set
|
||||||
|
* ``<basename>_test_analysis.pod`` reports detailed errors for all test configurations
|
||||||
|
* ``<basename>_coefficients.pod`` contains the coefficients of the POD potential
|
||||||
|
|
||||||
|
After training the POD potential, ``Ta_param.pod`` and ``<basename>_coefficients.pod``
|
||||||
|
are the two files needed to use the POD potential in LAMMPS. See
|
||||||
|
:doc:`pair_style pod <pair_pod>` for using the POD potential. Examples
|
||||||
|
about training and using POD potentials are found in the directory
|
||||||
|
lammps/examples/PACKAGES/pod.
|
||||||
|
|
||||||
|
Parameterized Potential Energy Surface
|
||||||
|
""""""""""""""""""""""""""""""""""""""
|
||||||
|
|
||||||
|
We consider a multi-element system of *N* atoms with :math:`N_{\rm e}`
|
||||||
|
unique elements. We denote by :math:`\boldsymbol r_n` and :math:`Z_n`
|
||||||
|
position vector and type of an atom *n* in the system,
|
||||||
|
respectively. Note that we have :math:`Z_n \in \{1, \ldots, N_{\rm e}
|
||||||
|
\}`, :math:`\boldsymbol R = (\boldsymbol r_1, \boldsymbol r_2, \ldots,
|
||||||
|
\boldsymbol r_N) \in \mathbb{R}^{3N}`, and :math:`\boldsymbol Z = (Z_1,
|
||||||
|
Z_2, \ldots, Z_N) \in \mathbb{N}^{N}`. The potential energy surface
|
||||||
|
(PES) of the system can be expressed as a many-body expansion of the
|
||||||
|
form
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
E(\boldsymbol R, \boldsymbol Z, \boldsymbol{\eta}, \boldsymbol{\mu}) \ = \ & \sum_{i} V^{(1)}(\boldsymbol r_i, Z_i, \boldsymbol \mu^{(1)} ) + \frac12 \sum_{i,j} V^{(2)}(\boldsymbol r_i, \boldsymbol r_j, Z_i, Z_j, \boldsymbol \eta, \boldsymbol \mu^{(2)}) \\
|
||||||
|
& + \frac16 \sum_{i,j,k} V^{(3)}(\boldsymbol r_i, \boldsymbol r_j, \boldsymbol r_k, Z_i, Z_j, Z_k, \boldsymbol \eta, \boldsymbol \mu^{(3)}) + \ldots
|
||||||
|
|
||||||
|
where :math:`V^{(1)}` is the one-body potential often used for
|
||||||
|
representing external field or energy of isolated elements, and the
|
||||||
|
higher-body potentials :math:`V^{(2)}, V^{(3)}, \ldots` are symmetric,
|
||||||
|
uniquely defined, and zero if two or more indices take identical values.
|
||||||
|
The superscript on each potential denotes its body order. Each *q*-body
|
||||||
|
potential :math:`V^{(q)}` depends on :math:`\boldsymbol \mu^{(q)}` which
|
||||||
|
are sets of parameters to fit the PES. Note that :math:`\boldsymbol \mu`
|
||||||
|
is a collection of all potential parameters :math:`\boldsymbol
|
||||||
|
\mu^{(1)}`, :math:`\boldsymbol \mu^{(2)}`, :math:`\boldsymbol
|
||||||
|
\mu^{(3)}`, etc, and that :math:`\boldsymbol \eta` is a set of
|
||||||
|
hyper-parameters such as inner cut-off radius :math:`r_{\rm in}` and
|
||||||
|
outer cut-off radius :math:`r_{\rm cut}`.
|
||||||
|
|
||||||
|
Interatomic potentials rely on parameters to learn relationship between
|
||||||
|
atomic environments and interactions. Since interatomic potentials are
|
||||||
|
approximations by nature, their parameters need to be set to some
|
||||||
|
reference values or fitted against data by necessity. Typically,
|
||||||
|
potential fitting finds optimal parameters, :math:`\boldsymbol \mu^*`,
|
||||||
|
to minimize a certain loss function of the predicted quantities and
|
||||||
|
data. Since the fitted potential depends on the data set used to fit it,
|
||||||
|
different data sets will yield different optimal parameters and thus
|
||||||
|
different fitted potentials. When fitting the same functional form on
|
||||||
|
*Q* different data sets, we would obtain *Q* different optimized
|
||||||
|
potentials, :math:`E(\boldsymbol R,\boldsymbol Z, \boldsymbol \eta,
|
||||||
|
\boldsymbol \mu_q^*), 1 \le q \le Q`. Consequently, there exist many
|
||||||
|
different sets of optimized parameters for empirical interatomic
|
||||||
|
potentials.
|
||||||
|
|
||||||
|
Instead of optimizing the potential parameters, inspired by the reduced
|
||||||
|
basis method :ref:`(Grepl) <Grepl20072>` for parameterized partial
|
||||||
|
differential equations, we view the parameterized PES as a parametric
|
||||||
|
manifold of potential energies
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
\mathcal{M} = \{E(\boldsymbol R, \boldsymbol Z, \boldsymbol \eta, \boldsymbol \mu) \ | \ \boldsymbol \mu \in \Omega^{\boldsymbol \mu} \}
|
||||||
|
|
||||||
|
where :math:`\Omega^{\boldsymbol \mu}` is a parameter domain in which
|
||||||
|
:math:`\boldsymbol \mu` resides. The parametric manifold
|
||||||
|
:math:`\mathcal{M}` contains potential energy surfaces for all values of
|
||||||
|
:math:`\boldsymbol \mu \in \Omega^{\boldsymbol \mu}`. Therefore, the
|
||||||
|
parametric manifold yields a much richer and more transferable atomic
|
||||||
|
representation than any particular individual PES :math:`E(\boldsymbol
|
||||||
|
R, \boldsymbol Z, \boldsymbol \eta, \boldsymbol \mu^*)`.
|
||||||
|
|
||||||
|
We propose specific forms of the parameterized potentials for one-body,
|
||||||
|
two-body, and three-body interactions. We apply the Karhunen-Loeve
|
||||||
|
expansion to snapshots of the parameterized potentials to obtain sets of
|
||||||
|
orthogonal basis functions. These basis functions are aggregated
|
||||||
|
according to the chemical elements of atoms, thus leading to
|
||||||
|
multi-element proper orthogonal descriptors.
|
||||||
|
|
||||||
|
Proper Orthogonal Descriptors
|
||||||
|
"""""""""""""""""""""""""""""
|
||||||
|
|
||||||
|
Proper orthogonal descriptors are finger prints characterizing the
|
||||||
|
radial and angular distribution of a system of atoms. The detailed
|
||||||
|
mathematical definition is given in the paper by Nguyen and Rohskopf
|
||||||
|
:ref:`(Nguyen) <Nguyen20222>`.
|
||||||
|
|
||||||
|
The descriptors for the one-body interaction are used to capture energy
|
||||||
|
of isolated elements and defined as follows
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
D_{ip}^{(1)} = \left\{
|
||||||
|
\begin{array}{ll}
|
||||||
|
1, & \mbox{if } Z_i = p \\
|
||||||
|
0, & \mbox{if } Z_i \neq p
|
||||||
|
\end{array}
|
||||||
|
\right.
|
||||||
|
|
||||||
|
for :math:`1 \le i \le N, 1 \le p \le N_{\rm e}`. The number of one-body
|
||||||
|
descriptors per atom is equal to the number of elements. The one-body
|
||||||
|
descriptors are independent of atom positions, but dependent on atom
|
||||||
|
types. The one-body descriptors are active only when the keyword
|
||||||
|
*onebody* is set to 1.
|
||||||
|
|
||||||
|
We adopt the usual assumption that the direct interaction between two
|
||||||
|
atoms vanishes smoothly when their distance is greater than the outer
|
||||||
|
cutoff distance :math:`r_{\rm cut}`. Furthermore, we assume that two
|
||||||
|
atoms can not get closer than the inner cutoff distance :math:`r_{\rm
|
||||||
|
in}` due to the Pauli repulsion principle. Let :math:`r \in (r_{\rm in},
|
||||||
|
r_{\rm cut})`, we introduce the following parameterized radial functions
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
\phi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta) = \frac{\sin (\alpha \pi x) }{r - r_{\rm in}}, \qquad \varphi(r, \gamma) = \frac{1}{r^\gamma} ,
|
||||||
|
|
||||||
|
where the scaled distance function :math:`x` is defined below to enrich the two-body manifold
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
x(r, r_{\rm in}, r_{\rm cut}, \beta) = \frac{e^{-\beta(r - r_{\rm in})/(r_{\rm cut} - r_{\rm in})} - 1}{e^{-\beta} - 1} .
|
||||||
|
|
||||||
|
We introduce the following function as a convex combination of the two functions
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
\psi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta, \gamma, \kappa) = \kappa \phi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta) + (1- \kappa) \varphi(r, \gamma) .
|
||||||
|
|
||||||
|
We see that :math:`\psi` is a function of distance :math:`r`, cut-off
|
||||||
|
distances :math:`r_{\rm in}` and :math:`r_{\rm cut}`, and parameters
|
||||||
|
:math:`\alpha, \beta, \gamma, \kappa`. Together these parameters allow
|
||||||
|
the function :math:`\psi` to characterize a diverse spectrum of two-body
|
||||||
|
interactions within the cut-off interval :math:`(r_{\rm in}, r_{\rm
|
||||||
|
cut})`.
|
||||||
|
|
||||||
|
Next, we introduce the following parameterized potential
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
W^{(2)}(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}) = f_{\rm c}(r_{ij}, \boldsymbol \eta) \psi(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)})
|
||||||
|
|
||||||
|
where :math:`\eta_1 = r_{\rm in}, \eta_2 = r_{\rm cut}, \mu_1^{(2)} =
|
||||||
|
\alpha, \mu_2^{(2)} = \beta, \mu_3^{(2)} = \gamma`, and
|
||||||
|
:math:`\mu_4^{(2)} = \kappa`. Here the cut-off function :math:`f_{\rm
|
||||||
|
c}(r_{ij}, \boldsymbol \eta)` proposed in [refs] is used to ensure the
|
||||||
|
smooth vanishing of the potential and its derivative for :math:`r_{ij}
|
||||||
|
\ge r_{\rm cut}`:
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
f_{\rm c}(r_{ij}, r_{\rm in}, r_{\rm cut}) = \exp \left(1 -\frac{1}{\sqrt{\left(1 - \frac{(r-r_{\rm in})^3}{(r_{\rm cut} - r_{\rm in})^3} \right)^2 + 10^{-6}}} \right)
|
||||||
|
|
||||||
|
Based on the parameterized potential, we form a set of snapshots as
|
||||||
|
follows. We assume that we are given :math:`N_{\rm s}` parameter tuples
|
||||||
|
:math:`\boldsymbol \mu^{(2)}_\ell, 1 \le \ell \le N_{\rm s}`. We
|
||||||
|
introduce the following set of snapshots on :math:`(r_{\rm in}, r_{\rm
|
||||||
|
cut})`:
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
\xi_\ell(r_{ij}, \boldsymbol \eta) = W^{(2)}(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}_\ell), \quad \ell = 1, \ldots, N_{\rm s} .
|
||||||
|
|
||||||
|
To ensure adequate sampling of the PES for different parameters, we
|
||||||
|
choose :math:`N_{\rm s}` parameter points :math:`\boldsymbol
|
||||||
|
\mu^{(2)}_\ell = (\alpha_\ell, \beta_\ell, \gamma_\ell, \kappa_\ell), 1
|
||||||
|
\le \ell \le N_{\rm s}` as follows. The parameters :math:`\alpha \in [1,
|
||||||
|
N_\alpha]` and :math:`\gamma \in [1, N_\gamma]` are integers, where
|
||||||
|
:math:`N_\alpha` and :math:`N_\gamma` are the highest degrees for
|
||||||
|
:math:`\alpha` and :math:`\gamma`, respectively. We next choose
|
||||||
|
:math:`N_\beta` different values of :math:`\beta` in the interval
|
||||||
|
:math:`[\beta_{\min}, \beta_{\max}]`, where :math:`\beta_{\min} = 0` and
|
||||||
|
:math:`\beta_{\max} = 4`. The parameter :math:`\kappa` can be set either
|
||||||
|
0 or 1. Hence, the total number of parameter points is :math:`N_{\rm s}
|
||||||
|
= N_\alpha N_\beta + N_\gamma`. Although :math:`N_\alpha, N_\beta,
|
||||||
|
N_\gamma` can be chosen conservatively large, we find that
|
||||||
|
:math:`N_\alpha = 6, N_\beta = 3, N_\gamma = 8` are adequate for most
|
||||||
|
problems. Note that :math:`N_\alpha` and :math:`N_\gamma` correspond to
|
||||||
|
*bessel_polynomial_degree* and *inverse_polynomial_degree*,
|
||||||
|
respectively.
|
||||||
|
|
||||||
|
We employ the Karhunen-Loeve (KL) expansion to generate an orthogonal
|
||||||
|
basis set which is known to be optimal for representation of the
|
||||||
|
snapshot family :math:`\{\xi_\ell\}_{\ell=1}^{N_{\rm s}}`. The two-body
|
||||||
|
orthogonal basis functions are computed as follows
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
U^{(2)}_m(r_{ij}, \boldsymbol \eta) = \sum_{\ell = 1}^{N_{\rm s}} A_{\ell m}(\boldsymbol \eta) \, \xi_\ell(r_{ij}, \boldsymbol \eta), \qquad m = 1, \ldots, N_{\rm 2b} ,
|
||||||
|
|
||||||
|
where the matrix :math:`\boldsymbol A \in \mathbb{R}^{N_{\rm s} \times
|
||||||
|
N_{\rm s}}` consists of eigenvectors of the eigenvalue problem
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
\boldsymbol C \boldsymbol a = \lambda \boldsymbol a
|
||||||
|
|
||||||
|
with the entries of :math:`\boldsymbol C \in \mathbb{R}^{N_{\rm s} \times N_{\rm s}}` being given by
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
C_{ij} = \frac{1}{N_{\rm s}} \int_{r_{\rm in}}^{r_{\rm cut}} \xi_i(x, \boldsymbol \eta) \xi_j(x, \boldsymbol \eta) dx, \quad 1 \le i, j \le N_{\rm s}
|
||||||
|
|
||||||
|
Note that the eigenvalues :math:`\lambda_\ell, 1 \le \ell \le N_{\rm
|
||||||
|
s}`, are ordered such that :math:`\lambda_1 \ge \lambda_2 \ge \ldots \ge
|
||||||
|
\lambda_{N_{\rm s}}`, and that the matrix :math:`\boldsymbol A` is
|
||||||
|
pe-computed and stored for any given :math:`\boldsymbol \eta`. Owing to
|
||||||
|
the rapid convergence of the KL expansion, only a small number of
|
||||||
|
orthogonal basis functions is needed to obtain accurate
|
||||||
|
approximation. The value of :math:`N_{\rm 2b}` corresponds to
|
||||||
|
*twobody_number_radial_basis_functions*.
|
||||||
|
|
||||||
|
The two-body proper orthogonal descriptors at each atom *i* are computed
|
||||||
|
by summing the orthogonal basis functions over the neighbors of atom *i*
|
||||||
|
and numerating on the atom types as follows
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
D^{(2)}_{im l(p, q) }(\boldsymbol \eta) = \left\{
|
||||||
|
\begin{array}{ll}
|
||||||
|
\displaystyle \sum_{\{j | Z_j = q\}} U^{(2)}_m(r_{ij}, \boldsymbol \eta), & \mbox{if } Z_i = p \\
|
||||||
|
0, & \mbox{if } Z_i \neq p
|
||||||
|
\end{array}
|
||||||
|
\right.
|
||||||
|
|
||||||
|
for :math:`1 \le i \le N, 1 \le m \le N_{\rm 2b}, 1 \le q, p \le N_{\rm
|
||||||
|
e}`. Here :math:`l(p,q)` is a symmetric index mapping such that
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
l(p,q) = \left\{
|
||||||
|
\begin{array}{ll}
|
||||||
|
q + (p-1) N_{\rm e} - p(p-1)/2, & \mbox{if } q \ge p \\
|
||||||
|
p + (q-1) N_{\rm e} - q(q-1)/2, & \mbox{if } q < p .
|
||||||
|
\end{array}
|
||||||
|
\right.
|
||||||
|
|
||||||
|
The number of two-body descriptors per atom is thus :math:`N_{\rm 2b}
|
||||||
|
N_{\rm e}(N_{\rm e}+1)/2`.
|
||||||
|
|
||||||
|
It is important to note that the orthogonal basis functions do not
|
||||||
|
depend on the atomic numbers :math:`Z_i` and :math:`Z_j`. Therefore, the
|
||||||
|
cost of evaluating the basis functions and their derivatives with
|
||||||
|
respect to :math:`r_{ij}` is independent of the number of elements
|
||||||
|
:math:`N_{\rm e}`. Consequently, even though the two-body proper
|
||||||
|
orthogonal descriptors depend on :math:`\boldsymbol Z`, their
|
||||||
|
computational complexity is independent of :math:`N_{\rm e}`.
|
||||||
|
|
||||||
|
In order to provide proper orthogonal descriptors for three-body
|
||||||
|
interactions, we need to introduce a three-body parameterized
|
||||||
|
potential. In particular, the three-body potential is defined as a
|
||||||
|
product of radial and angular functions as follows
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
W^{(3)}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta, \boldsymbol \mu^{(3)}) = \psi(r_{ij}, r_{\rm min}, r_{\rm max}, \alpha, \beta, \gamma, \kappa) f_{\rm c}(r_{ij}, r_{\rm min}, r_{\rm max}) \\
|
||||||
|
\psi(r_{ik}, r_{\rm min}, r_{\rm max}, \alpha, \beta, \gamma, \kappa) f_{\rm c}(r_{ik}, r_{\rm min}, r_{\rm max}) \\
|
||||||
|
\cos (\sigma \theta_{ijk} + \zeta)
|
||||||
|
|
||||||
|
where :math:`\sigma` is the periodic multiplicity, :math:`\zeta` is the
|
||||||
|
equilibrium angle, :math:`\boldsymbol \mu^{(3)} = (\alpha, \beta,
|
||||||
|
\gamma, \kappa, \sigma, \zeta)`. The three-body potential provides an
|
||||||
|
angular fingerprint of the atomic environment through the bond angles
|
||||||
|
:math:`\theta_{ijk}` formed with each pair of neighbors :math:`j` and
|
||||||
|
:math:`k`. Compared to the two-body potential, the three-body potential
|
||||||
|
has two extra parameters :math:`(\sigma, \zeta)` associated with the
|
||||||
|
angular component.
|
||||||
|
|
||||||
|
Let :math:`\boldsymbol \varrho = (\alpha, \beta, \gamma, \kappa)`. We
|
||||||
|
assume that we are given :math:`L_{\rm r}` parameter tuples
|
||||||
|
:math:`\boldsymbol \varrho_\ell, 1 \le \ell \le L_{\rm r}`. We
|
||||||
|
introduce the following set of snapshots on :math:`(r_{\min},
|
||||||
|
r_{\max})`:
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
\zeta_\ell(r_{ij}, r_{\rm min}, r_{\rm max} ) = \psi(r_{ij}, r_{\rm min}, r_{\rm max}, \boldsymbol \varrho_\ell) f_{\rm c}(r_{ij}, r_{\rm min}, r_{\rm max}), \quad 1 \le \ell \le L_{\rm r} .
|
||||||
|
|
||||||
|
We apply the Karhunen-Loeve (KL) expansion to this set of snapshots to
|
||||||
|
obtain orthogonal basis functions as follows
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
U^{r}_m(r_{ij}, r_{\rm min}, r_{\rm max} ) = \sum_{\ell = 1}^{L_{\rm r}} A_{\ell m} \, \zeta_\ell(r_{ij}, r_{\rm min}, r_{\rm max} ), \qquad m = 1, \ldots, N_{\rm r} ,
|
||||||
|
|
||||||
|
where the matrix :math:`\boldsymbol A \in \mathbb{R}^{L_{\rm r} \times L_{\rm r}}` consists
|
||||||
|
of eigenvectors of the eigenvalue problem. For the parameterized angular function,
|
||||||
|
we consider angular basis functions
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
U^{a}_n(\theta_{ijk}) = \cos ((n-1) \theta_{ijk}), \qquad n = 1,\ldots, N_{\rm a},
|
||||||
|
|
||||||
|
where :math:`N_{\rm a}` is the number of angular basis functions. The orthogonal
|
||||||
|
basis functions for the parameterized potential are computed as follows
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
U^{(3)}_{mn}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta) = U^{r}_m(r_{ij}, \boldsymbol \eta) U^{r}_m(r_{ik}, \boldsymbol \eta) U^{a}_n(\theta_{ijk}),
|
||||||
|
|
||||||
|
for :math:`1 \le m \le N_{\rm r}, 1 \le n \le N_{\rm a}`. The number of three-body
|
||||||
|
orthogonal basis functions is equal to :math:`N_{\rm 3b} = N_{\rm r} N_{\rm a}` and
|
||||||
|
independent of the number of elements. The value of :math:`N_{\rm r}` corresponds to
|
||||||
|
*threebody_number_radial_basis_functions*, while that of :math:`N_{\rm a}` to
|
||||||
|
*threebody_number_angular_basis_functions*.
|
||||||
|
|
||||||
|
The three-body proper orthogonal descriptors at each atom *i*
|
||||||
|
are obtained by summing over the neighbors *j* and *k* of atom *i* as
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
D^{(3)}_{imn \ell(p, q, s)}(\boldsymbol \eta) = \left\{
|
||||||
|
\begin{array}{ll}
|
||||||
|
\displaystyle \sum_{\{j | Z_j = q\}} \sum_{\{k | Z_k = s\}} U^{(3)}_{mn}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta), & \mbox{if } Z_i = p \\
|
||||||
|
0, & \mbox{if } Z_i \neq p
|
||||||
|
\end{array}
|
||||||
|
\right.
|
||||||
|
|
||||||
|
for :math:`1 \le i \le N, 1 \le m \le N_{\rm r}, 1 \le n \le N_{\rm a}, 1 \le q, p, s \le N_{\rm e}`,
|
||||||
|
where
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
\ell(p,q,s) = \left\{
|
||||||
|
\begin{array}{ll}
|
||||||
|
s + (q-1) N_{\rm e} - q(q-1)/2 + (p-1)N_{\rm e}(1+N_{\rm e})/2 , & \mbox{if } s \ge q \\
|
||||||
|
q + (s-1) N_{\rm e} - s(s-1)/2 + (p-1)N_{\rm e}(1+N_{\rm e})/2, & \mbox{if } s < q .
|
||||||
|
\end{array}
|
||||||
|
\right.
|
||||||
|
|
||||||
|
The number of three-body descriptors per atom is thus :math:`N_{\rm 3b} N_{\rm e}^2(N_{\rm e}+1)/2`.
|
||||||
|
While the number of three-body PODs is cubic function of the number of elements,
|
||||||
|
the computational complexity of the three-body PODs is independent of the number of elements.
|
||||||
|
|
||||||
|
Four-Body SNAP Descriptors
|
||||||
|
""""""""""""""""""""""""""
|
||||||
|
|
||||||
|
In addition to the proper orthogonal descriptors described above, we also employ
|
||||||
|
the spectral neighbor analysis potential (SNAP) descriptors. SNAP uses bispectrum components
|
||||||
|
to characterize the local neighborhood of each atom in a very general way. The mathematical definition
|
||||||
|
of the bispectrum calculation and its derivatives w.r.t. atom positions is described in
|
||||||
|
:doc:`compute snap <compute_sna_atom>`. In SNAP, the
|
||||||
|
total energy is decomposed into a sum over atom energies. The energy of
|
||||||
|
atom *i* is expressed as a weighted sum over bispectrum components.
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
E_i^{\rm SNAP} = \sum_{k=1}^{N_{\rm 4b}} \sum_{p=1}^{N_{\rm e}} c_{kp}^{(4)} D_{ikp}^{(4)}
|
||||||
|
|
||||||
|
|
||||||
|
where the SNAP descriptors are related to the bispectrum components by
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
D^{(4)}_{ikp} = \left\{
|
||||||
|
\begin{array}{ll}
|
||||||
|
\displaystyle B_{ik}, & \mbox{if } Z_i = p \\
|
||||||
|
0, & \mbox{if } Z_i \neq p
|
||||||
|
\end{array}
|
||||||
|
\right.
|
||||||
|
|
||||||
|
Here :math:`B_{ik}` is the *k*\ -th bispectrum component of atom *i*. The number of
|
||||||
|
bispectrum components :math:`N_{\rm 4b}` depends on the value of *fourbody_snap_twojmax* :math:`= 2 J_{\rm max}`
|
||||||
|
and *fourbody_snap_chemflag*. If *fourbody_snap_chemflag* = 0
|
||||||
|
then :math:`N_{\rm 4b} = (J_{\rm max}+1)(J_{\rm max}+2)(J_{\rm max}+1.5)/3`.
|
||||||
|
If *fourbody_snap_chemflag* = 1 then :math:`N_{\rm 4b} = N_{\rm e}^3 (J_{\rm max}+1)(J_{\rm max}+2)(J_{\rm max}+1.5)/3`.
|
||||||
|
The bispectrum calculation is described in more detail in :doc:`compute sna/atom <compute_sna_atom>`.
|
||||||
|
|
||||||
|
Linear Proper Orthogonal Descriptor Potentials
|
||||||
|
""""""""""""""""""""""""""""""""""""""""""""""
|
||||||
|
|
||||||
|
The proper orthogonal descriptors and SNAP descriptors are used to define the atomic energies
|
||||||
|
in the following expansion
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
E_{i}(\boldsymbol \eta) = \sum_{p=1}^{N_{\rm e}} c^{(1)}_p D^{(1)}_{ip} + \sum_{m=1}^{N_{\rm 2b}} \sum_{l=1}^{N_{\rm e}(N_{\rm e}+1)/2} c^{(2)}_{ml} D^{(2)}_{iml}(\boldsymbol \eta) + \sum_{m=1}^{N_{\rm r}} \sum_{n=1}^{N_{\rm a}} \sum_{\ell=1}^{N_{\rm e}^2(N_{\rm e}+1)/2} c^{(3)}_{mn\ell} D^{(3)}_{imn\ell}(\boldsymbol \eta) + \sum_{k=1}^{N_{\rm 4b}} \sum_{p=1}^{N_{\rm e}} c_{kp}^{(4)} D_{ikp}^{(4)}(\boldsymbol \eta),
|
||||||
|
|
||||||
|
where :math:`D^{(1)}_{ip}, D^{(2)}_{iml}, D^{(3)}_{imn\ell}, D^{(4)}_{ikp}` are the one-body, two-body, three-body, four-body descriptors,
|
||||||
|
respectively, and :math:`c^{(1)}_p, c^{(2)}_{ml}, c^{(3)}_{mn\ell}, c^{(4)}_{kp}` are their respective expansion
|
||||||
|
coefficients. In a more compact notation that implies summation over descriptor indices
|
||||||
|
the atomic energies can be written as
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
E_i(\boldsymbol \eta) = \sum_{m=1}^{N_{\rm e}} c^{(1)}_m D^{(1)}_{im} + \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_k D^{(2)}_{im} + \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m D^{(3)}_{im} + \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m D^{(4)}_{im}
|
||||||
|
|
||||||
|
where :math:`N_{\rm d}^{(2)} = N_{\rm 2b} N_{\rm e} (N_{\rm e}+1)/2`,
|
||||||
|
:math:`N_{\rm d}^{(3)} = N_{\rm 3b} N_{\rm e}^2 (N_{\rm e}+1)/2`, and
|
||||||
|
:math:`N_{\rm d}^{(4)} = N_{\rm 4b} N_{\rm e}` are
|
||||||
|
the number of two-body, three-body, and four-body descriptors, respectively.
|
||||||
|
|
||||||
|
The potential energy is then obtained by summing local atomic energies :math:`E_i`
|
||||||
|
for all atoms :math:`i` in the system
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
E(\boldsymbol \eta) = \sum_{i}^N E_{i}(\boldsymbol \eta)
|
||||||
|
|
||||||
|
Because the descriptors are one-body, two-body, and three-body terms,
|
||||||
|
the resulting POD potential is a three-body PES. We can express the potential
|
||||||
|
energy as a linear combination of the global descriptors as follows
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
E(\boldsymbol \eta) = \sum_{m=1}^{N_{\rm e}} c^{(1)}_m d^{(1)}_{m} + \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_m d^{(2)}_{m} + \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m d^{(3)}_{m} + \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m d^{(4)}_{m}
|
||||||
|
|
||||||
|
where the global descriptors are given by
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
d_{m}^{(1)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(1)}(\boldsymbol \eta), \quad d_{m}^{(2)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(2)}(\boldsymbol \eta), \quad d_{m}^{(3)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(3)}(\boldsymbol \eta), \quad d_{m}^{(4)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(4)}(\boldsymbol \eta)
|
||||||
|
|
||||||
|
Hence, we obtain the atomic forces as
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
\boldsymbol F = -\nabla E(\boldsymbol \eta) = - \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_m \nabla d_m^{(2)} - \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m \nabla d_m^{(3)} - \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m \nabla d_m^{(4)}
|
||||||
|
|
||||||
|
where :math:`\nabla d_m^{(2)}`, :math:`\nabla d_m^{(3)}` and :math:`\nabla d_m^{(4)}` are derivatives of the two-body
|
||||||
|
three-body, and four-body global descriptors with respect to atom positions, respectively.
|
||||||
|
Note that since the first-body global descriptors are constant, their derivatives are zero.
|
||||||
|
|
||||||
|
Quadratic Proper Orthogonal Descriptor Potentials
|
||||||
|
"""""""""""""""""""""""""""""""""""""""""""""""""
|
||||||
|
|
||||||
|
We recall two-body PODs :math:`D^{(2)}_{ik}, 1 \le k \le N_{\rm d}^{(2)}`,
|
||||||
|
and three-body PODs :math:`D^{(3)}_{im}, 1 \le m \le N_{\rm d}^{(3)}`,
|
||||||
|
with :math:`N_{\rm d}^{(2)} = N_{\rm 2b} N_{\rm e} (N_{\rm e}+1)/2` and
|
||||||
|
:math:`N_{\rm d}^{(3)} = N_{\rm 3b} N_{\rm e}^2 (N_{\rm e}+1)/2` being
|
||||||
|
the number of descriptors per atom for the two-body PODs and three-body PODs,
|
||||||
|
respectively. We employ them to define a new set of atomic descriptors as follows
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
D^{(2*3)}_{ikm} = \frac{1}{2N}\left( D^{(2)}_{ik} \sum_{j=1}^N D^{(3)}_{jm} + D^{(3)}_{im} \sum_{j=1}^N D^{(2)}_{jk} \right)
|
||||||
|
|
||||||
|
for :math:`1 \le i \le N, 1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)}`.
|
||||||
|
The new descriptors are four-body because they involve central atom :math:`i` together
|
||||||
|
with three neighbors :math:`j, k` and :math:`l`. The total number of new descriptors per atom is equal to
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
N_{\rm d}^{(2*3)} = N_{\rm d}^{(2)} * N_{\rm d}^{(3)} = N_{\rm 2b} N_{\rm 3b} N_{\rm e}^3 (N_{\rm e}+1)^2/4 .
|
||||||
|
|
||||||
|
The new global descriptors are calculated as
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
d^{(2*3)}_{km} = \sum_{i=1}^N D^{(2*3)}_{ikm} = \left( \sum_{i=1}^N D^{(2)}_{ik} \right) \left( \sum_{i=1}^N D^{(3)}_{im} \right) = d^{(2)}_{k} d^{(3)}_m,
|
||||||
|
|
||||||
|
for :math:`1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)}`. Hence, the gradient
|
||||||
|
of the new global descriptors with respect to atom positions is calculated as
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
\nabla d^{(2*3)}_{km} = d^{(3)}_m \nabla d^{(2)}_{k} + d^{(2)}_{k} \nabla d^{(3)}_m, \quad 1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)} .
|
||||||
|
|
||||||
|
The quadratic POD potential is defined as a linear combination of the
|
||||||
|
original and new global descriptors as follows
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
E^{(2*3)} = \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d^{(2*3)}_{km} .
|
||||||
|
|
||||||
|
It thus follows that
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
E^{(2*3)} = 0.5 \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \left( \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d_m^{(3)} \right) d_k^{(2)} + 0.5 \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} \left( \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} c^{(2*3)}_{km} d_k^{(2)} \right) d_m^{(3)} ,
|
||||||
|
|
||||||
|
which is simplified to
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
E^{(2*3)} = 0.5 \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} b_k^{(2)} d_k^{(2)} + 0.5 \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} b_m^{(3)} d_m^{(3)}
|
||||||
|
|
||||||
|
where
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
b_k^{(2)} & = \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d_m^{(3)}, \quad k = 1,\ldots, N_{\rm 2d}^{(2*3)}, \\
|
||||||
|
b_m^{(3)} & = \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} c^{(2*3)}_{km} d_k^{(2)}, \quad m = 1,\ldots, N_{\rm 3d}^{(2*3)} .
|
||||||
|
|
||||||
|
The quadratic POD potential results in the following atomic forces
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
\boldsymbol F^{(2*3)} = - \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} \nabla d^{(2*3)}_{km} .
|
||||||
|
|
||||||
|
It can be shown that
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
\boldsymbol F^{(2*3)} = - \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} b^{(2)}_k \nabla d_k^{(2)} - \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} b^{(3)}_m \nabla d_m^{(3)} .
|
||||||
|
|
||||||
|
The calculation of the atomic forces for the quadratic POD potential
|
||||||
|
only requires the extra calculation of :math:`b_k^{(2)}` and :math:`b_m^{(3)}` which can be negligible.
|
||||||
|
As a result, the quadratic POD potential does not increase the computational complexity.
|
||||||
|
|
||||||
|
|
||||||
|
Training
|
||||||
|
""""""""
|
||||||
|
|
||||||
|
POD potentials are trained using the least-squares regression against
|
||||||
|
density functional theory (DFT) data. Let :math:`J` be the number of
|
||||||
|
training configurations, with :math:`N_j` being the number of atoms in
|
||||||
|
the j-th configuration. Let :math:`\{E^{\star}_j\}_{j=1}^{J}` and
|
||||||
|
:math:`\{\boldsymbol F^{\star}_j\}_{j=1}^{J}` be the DFT energies and
|
||||||
|
forces for :math:`J` configurations. Next, we calculate the global
|
||||||
|
descriptors and their derivatives for all training configurations. Let
|
||||||
|
:math:`d_{jm}, 1 \le m \le M`, be the global descriptors associated with
|
||||||
|
the j-th configuration, where :math:`M` is the number of global
|
||||||
|
descriptors. We then form a matrix :math:`\boldsymbol A \in
|
||||||
|
\mathbb{R}^{J \times M}` with entries :math:`A_{jm} = d_{jm}/ N_j` for
|
||||||
|
:math:`j=1,\ldots,J` and :math:`m=1,\ldots,M`. Moreover, we form a
|
||||||
|
matrix :math:`\boldsymbol B \in \mathbb{R}^{\mathcal{N} \times M}` by
|
||||||
|
stacking the derivatives of the global descriptors for all training
|
||||||
|
configurations from top to bottom, where :math:`\mathcal{N} =
|
||||||
|
3\sum_{j=1}^{J} N_j`.
|
||||||
|
|
||||||
|
The coefficient vector :math:`\boldsymbol c` of the POD potential is
|
||||||
|
found by solving the following least-squares problem
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
{\min}_{\boldsymbol c \in \mathbb{R}^{M}} \ w_E \|\boldsymbol A(\boldsymbol \eta) \boldsymbol c - \bar{\boldsymbol E}^{\star} \|^2 + w_F \|\boldsymbol B(\boldsymbol \eta) \boldsymbol c + \boldsymbol F^{\star} \|^2 + w_R \|\boldsymbol c \|^2,
|
||||||
|
|
||||||
|
where :math:`w_E` and :math:`w_F` are weights for the energy
|
||||||
|
(*fitting_weight_energy*) and force (*fitting_weight_force*),
|
||||||
|
respectively; and :math:`w_R` is the regularization parameter (*fitting_regularization_parameter*). Here :math:`\bar{\boldsymbol E}^{\star} \in
|
||||||
|
\mathbb{R}^{J}` is a vector of with entries :math:`\bar{E}^{\star}_j =
|
||||||
|
E^{\star}_j/N_j` and :math:`\boldsymbol F^{\star}` is a vector of
|
||||||
|
:math:`\mathcal{N}` entries obtained by stacking :math:`\{\boldsymbol
|
||||||
|
F^{\star}_j\}_{j=1}^{J}` from top to bottom.
|
||||||
|
|
||||||
|
The training procedure is the same for both the linear and quadratic POD
|
||||||
|
potentials. However, since the quadratic POD potential has a
|
||||||
|
significantly larger number of the global descriptors, it is more
|
||||||
|
expensive to train the linear POD potential. This is because the
|
||||||
|
training of the quadratic POD potential still requires us to calculate
|
||||||
|
and store the quadratic global descriptors and their
|
||||||
|
gradient. Furthermore, the quadratic POD potential may require more
|
||||||
|
training data in order to prevent over-fitting. In order to reduce the
|
||||||
|
computational cost of fitting the quadratic POD potential and avoid
|
||||||
|
over-fitting, we can use subsets of two-body and three-body PODs for
|
||||||
|
constructing the new descriptors.
|
||||||
|
|
||||||
|
|
||||||
|
Restrictions
|
||||||
|
""""""""""""
|
||||||
|
|
||||||
|
This command is part of the ML-POD package. It is only enabled if
|
||||||
|
LAMMPS was built with that package. See the :doc:`Build package
|
||||||
|
<Build_package>` page for more info.
|
||||||
|
|
||||||
|
Related commands
|
||||||
|
""""""""""""""""
|
||||||
|
|
||||||
|
:doc:`pair_style pod <pair_pod>`
|
||||||
|
|
||||||
|
Default
|
||||||
|
"""""""
|
||||||
|
|
||||||
|
The keyword defaults are also given in the description of the input files.
|
||||||
|
|
||||||
|
----------
|
||||||
|
|
||||||
|
.. _Grepl20072:
|
||||||
|
|
||||||
|
**(Grepl)** Grepl, Maday, Nguyen, and Patera, ESAIM: Mathematical Modelling and Numerical Analysis 41(3), 575-605, (2007).
|
||||||
|
|
||||||
|
.. _Nguyen20222:
|
||||||
|
|
||||||
|
**(Nguyen)** Nguyen and Rohskopf, arXiv preprint arXiv:2209.02362 (2022).
|
||||||
97
doc/src/pair_pod.rst
Normal file
97
doc/src/pair_pod.rst
Normal file
@ -0,0 +1,97 @@
|
|||||||
|
.. index:: pair_style pod
|
||||||
|
|
||||||
|
pair_style pod command
|
||||||
|
========================
|
||||||
|
|
||||||
|
Syntax
|
||||||
|
""""""
|
||||||
|
|
||||||
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
|
pair_style pod
|
||||||
|
|
||||||
|
Examples
|
||||||
|
""""""""
|
||||||
|
|
||||||
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
|
pair_style pod
|
||||||
|
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
|
||||||
|
|
||||||
|
Description
|
||||||
|
"""""""""""
|
||||||
|
|
||||||
|
.. versionadded:: TBD
|
||||||
|
|
||||||
|
Pair style *pod* defines the proper orthogonal descriptor (POD)
|
||||||
|
potential :ref:`(Nguyen) <Nguyen20221>`. The mathematical definition of
|
||||||
|
the POD potential is described from :doc:`fitpod <fitpod_command>`, which is
|
||||||
|
used to fit the POD potential to *ab initio* energy and force data.
|
||||||
|
|
||||||
|
Only a single pair_coeff command is used with the *pod* style which
|
||||||
|
specifies a POD parameter file followed by a coefficient file.
|
||||||
|
|
||||||
|
The coefficient file (``Ta_coefficients.pod``) contains coefficients for the
|
||||||
|
POD potential. The top of the coefficient file can contain any number of
|
||||||
|
blank and comment lines (start with #), but follows a strict format
|
||||||
|
after that. The first non-blank non-comment line must contain:
|
||||||
|
|
||||||
|
* POD_coefficients: *ncoeff*
|
||||||
|
|
||||||
|
This is followed by *ncoeff* coefficients, one per line. The coefficient
|
||||||
|
file is generated after training the POD potential using :doc:`fitpod
|
||||||
|
<fitpod_command>`.
|
||||||
|
|
||||||
|
The POD parameter file (``Ta_param.pod``) can contain blank and comment lines
|
||||||
|
(start with #) anywhere. Each non-blank non-comment line must contain
|
||||||
|
one keyword/value pair. See :doc:`fitpod <fitpod_command>` for the description
|
||||||
|
of all the keywords that can be assigned in the parameter file.
|
||||||
|
|
||||||
|
As an example, if a LAMMPS indium phosphide simulation has 4 atoms
|
||||||
|
types, with the first two being indium and the third and fourth being
|
||||||
|
phophorous, the pair_coeff command would look like this:
|
||||||
|
|
||||||
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
|
pair_coeff * * pod InP_param.pod InP_coefficients.pod In In P P
|
||||||
|
|
||||||
|
The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
|
||||||
|
The two filenames are for the parameter and coefficient files, respectively.
|
||||||
|
The two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the
|
||||||
|
POD 'In' element. The two trailing 'P' arguments map LAMMPS atom types
|
||||||
|
3 and 4 to the POD 'P' element.
|
||||||
|
|
||||||
|
If a POD mapping value is specified as NULL, the mapping is not
|
||||||
|
performed. This can be used when a *pod* potential is used as part of
|
||||||
|
the *hybrid* pair style. The NULL values are placeholders for atom
|
||||||
|
types that will be used with other potentials.
|
||||||
|
|
||||||
|
Examples about training and using POD potentials are found in the
|
||||||
|
directory lammps/examples/PACKAGES/pod.
|
||||||
|
|
||||||
|
----------
|
||||||
|
|
||||||
|
Restrictions
|
||||||
|
""""""""""""
|
||||||
|
|
||||||
|
This style is part of the ML-POD package. It is only enabled if LAMMPS
|
||||||
|
was built with that package. See the :doc:`Build package
|
||||||
|
<Build_package>` page for more info.
|
||||||
|
|
||||||
|
This pair style does not compute per-atom energies and per-atom stresses.
|
||||||
|
|
||||||
|
Related commands
|
||||||
|
""""""""""""""""
|
||||||
|
|
||||||
|
:doc:`fitpod <fitpod_command>`,
|
||||||
|
|
||||||
|
Default
|
||||||
|
"""""""
|
||||||
|
|
||||||
|
none
|
||||||
|
|
||||||
|
----------
|
||||||
|
|
||||||
|
.. _Nguyen20221:
|
||||||
|
|
||||||
|
**(Nguyen)** Nguyen and Rohskopf, arXiv preprint arXiv:2209.02362 (2022).
|
||||||
@ -314,6 +314,7 @@ accelerated styles exist.
|
|||||||
* :doc:`oxrna2/xstk <pair_oxrna2>` -
|
* :doc:`oxrna2/xstk <pair_oxrna2>` -
|
||||||
* :doc:`pace <pair_pace>` - Atomic Cluster Expansion (ACE) machine-learning potential
|
* :doc:`pace <pair_pace>` - Atomic Cluster Expansion (ACE) machine-learning potential
|
||||||
* :doc:`pace/extrapolation <pair_pace>` - Atomic Cluster Expansion (ACE) machine-learning potential with extrapolation grades
|
* :doc:`pace/extrapolation <pair_pace>` - Atomic Cluster Expansion (ACE) machine-learning potential with extrapolation grades
|
||||||
|
* :doc:`pod <pair_pod>` - Proper orthogonal decomposition (POD) machine-learning potential
|
||||||
* :doc:`peri/eps <pair_peri>` - peridynamic EPS potential
|
* :doc:`peri/eps <pair_peri>` - peridynamic EPS potential
|
||||||
* :doc:`peri/lps <pair_peri>` - peridynamic LPS potential
|
* :doc:`peri/lps <pair_peri>` - peridynamic LPS potential
|
||||||
* :doc:`peri/pmb <pair_peri>` - peridynamic PMB potential
|
* :doc:`peri/pmb <pair_peri>` - peridynamic PMB potential
|
||||||
|
|||||||
0
doc/utils/check-packages.py
Executable file → Normal file
0
doc/utils/check-packages.py
Executable file → Normal file
0
doc/utils/check-styles.py
Executable file → Normal file
0
doc/utils/check-styles.py
Executable file → Normal file
0
doc/utils/converters/lammpsdoc/doc_anchor_check.py
Executable file → Normal file
0
doc/utils/converters/lammpsdoc/doc_anchor_check.py
Executable file → Normal file
0
doc/utils/converters/lammpsdoc/rst_anchor_check.py
Executable file → Normal file
0
doc/utils/converters/lammpsdoc/rst_anchor_check.py
Executable file → Normal file
0
doc/utils/converters/lammpsdoc/txt2html.py
Executable file → Normal file
0
doc/utils/converters/lammpsdoc/txt2html.py
Executable file → Normal file
0
doc/utils/converters/lammpsdoc/txt2rst.py
Executable file → Normal file
0
doc/utils/converters/lammpsdoc/txt2rst.py
Executable file → Normal file
0
doc/utils/fixup_headers.py
Executable file → Normal file
0
doc/utils/fixup_headers.py
Executable file → Normal file
@ -228,6 +228,7 @@ Bartels
|
|||||||
Bartelt
|
Bartelt
|
||||||
barycenter
|
barycenter
|
||||||
barye
|
barye
|
||||||
|
basename
|
||||||
Bashford
|
Bashford
|
||||||
bashrc
|
bashrc
|
||||||
Baskes
|
Baskes
|
||||||
@ -256,6 +257,7 @@ berlin
|
|||||||
Berne
|
Berne
|
||||||
Bertotti
|
Bertotti
|
||||||
Bessarab
|
Bessarab
|
||||||
|
bessel
|
||||||
Beutler
|
Beutler
|
||||||
Bext
|
Bext
|
||||||
Bfrac
|
Bfrac
|
||||||
@ -447,6 +449,7 @@ checkbox
|
|||||||
checkmark
|
checkmark
|
||||||
checkqeq
|
checkqeq
|
||||||
checksum
|
checksum
|
||||||
|
chemflag
|
||||||
chemistries
|
chemistries
|
||||||
Chemnitz
|
Chemnitz
|
||||||
Cheng
|
Cheng
|
||||||
@ -1031,6 +1034,7 @@ exe
|
|||||||
executables
|
executables
|
||||||
extep
|
extep
|
||||||
extrema
|
extrema
|
||||||
|
extxyz
|
||||||
exy
|
exy
|
||||||
ey
|
ey
|
||||||
ez
|
ez
|
||||||
@ -1099,6 +1103,7 @@ fingerprintconstants
|
|||||||
fingerprintsperelement
|
fingerprintsperelement
|
||||||
Finnis
|
Finnis
|
||||||
Fiorin
|
Fiorin
|
||||||
|
fitpod
|
||||||
fixID
|
fixID
|
||||||
fj
|
fj
|
||||||
Fji
|
Fji
|
||||||
@ -1141,6 +1146,7 @@ Forschungszentrum
|
|||||||
fortran
|
fortran
|
||||||
Fortran
|
Fortran
|
||||||
Fosado
|
Fosado
|
||||||
|
fourbody
|
||||||
fourier
|
fourier
|
||||||
fp
|
fp
|
||||||
fphi
|
fphi
|
||||||
@ -1274,6 +1280,7 @@ greenyellow
|
|||||||
Greffet
|
Greffet
|
||||||
grem
|
grem
|
||||||
gREM
|
gREM
|
||||||
|
Grepl
|
||||||
Grest
|
Grest
|
||||||
Grigera
|
Grigera
|
||||||
Grimme
|
Grimme
|
||||||
@ -1635,6 +1642,7 @@ Kalia
|
|||||||
Kamberaj
|
Kamberaj
|
||||||
Kantorovich
|
Kantorovich
|
||||||
Kapfer
|
Kapfer
|
||||||
|
Karhunen
|
||||||
Karls
|
Karls
|
||||||
Karlsruhe
|
Karlsruhe
|
||||||
Karniadakis
|
Karniadakis
|
||||||
@ -1889,6 +1897,7 @@ ln
|
|||||||
localhost
|
localhost
|
||||||
localTemp
|
localTemp
|
||||||
localvectors
|
localvectors
|
||||||
|
Loeve
|
||||||
Loewen
|
Loewen
|
||||||
logfile
|
logfile
|
||||||
logfreq
|
logfreq
|
||||||
@ -1940,6 +1949,7 @@ Mackrodt
|
|||||||
MacOS
|
MacOS
|
||||||
Macromolecules
|
Macromolecules
|
||||||
macroparticle
|
macroparticle
|
||||||
|
Maday
|
||||||
Madura
|
Madura
|
||||||
Magda
|
Magda
|
||||||
Magdeburg
|
Magdeburg
|
||||||
@ -2559,6 +2569,7 @@ Omelyan
|
|||||||
omp
|
omp
|
||||||
OMP
|
OMP
|
||||||
oneAPI
|
oneAPI
|
||||||
|
onebody
|
||||||
onelevel
|
onelevel
|
||||||
oneway
|
oneway
|
||||||
onlysalt
|
onlysalt
|
||||||
@ -2640,6 +2651,7 @@ Pastewka
|
|||||||
pathangle
|
pathangle
|
||||||
pathname
|
pathname
|
||||||
pathnames
|
pathnames
|
||||||
|
Patera
|
||||||
Patomtrans
|
Patomtrans
|
||||||
Pattnaik
|
Pattnaik
|
||||||
Pavese
|
Pavese
|
||||||
@ -2935,6 +2947,7 @@ Rcmx
|
|||||||
Rcmy
|
Rcmy
|
||||||
Rco
|
Rco
|
||||||
Rcut
|
Rcut
|
||||||
|
rcut
|
||||||
rcutfac
|
rcutfac
|
||||||
rdc
|
rdc
|
||||||
rdf
|
rdf
|
||||||
@ -3027,6 +3040,7 @@ Rij
|
|||||||
RIj
|
RIj
|
||||||
Rik
|
Rik
|
||||||
Rin
|
Rin
|
||||||
|
rin
|
||||||
Rinaldi
|
Rinaldi
|
||||||
Rino
|
Rino
|
||||||
RiRj
|
RiRj
|
||||||
|
|||||||
21
examples/PACKAGES/pod/README.md
Normal file
21
examples/PACKAGES/pod/README.md
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
### Compile LAMMPS/POD
|
||||||
|
|
||||||
|
Go to `lammps` directory and build with the POD package:
|
||||||
|
|
||||||
|
cd path/to/lammps
|
||||||
|
mkdir build-pod
|
||||||
|
cd build-pod
|
||||||
|
cmake -C ../cmake/presets/basic.cmake -D PKG_ML-POD=on ../cmake
|
||||||
|
cmake --build .
|
||||||
|
|
||||||
|
### Fit a POD potential for tantalum
|
||||||
|
|
||||||
|
Go to `lammps/examples/PACKAGES/pod/Ta` directory and run
|
||||||
|
|
||||||
|
lmp -in in.podfit
|
||||||
|
|
||||||
|
See the README in `lammps/examples/PACKAGES/pod/Ta` for instructions on how to run MD with the potential.
|
||||||
|
|
||||||
|
### Examples for other materials
|
||||||
|
|
||||||
|
See [https://github.com/cesmix-mit/pod-examples](https://github.com/cesmix-mit/pod-examples)
|
||||||
15
examples/PACKAGES/pod/Ta/README.md
Normal file
15
examples/PACKAGES/pod/Ta/README.md
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
### POD example for Ta
|
||||||
|
|
||||||
|
We will fit a potential to the `Ta` training data in the `XYZ` directory, which houses `.xyz` files
|
||||||
|
of the training data taken from [the FitSNAP repo](https://github.com/FitSNAP/FitSNAP/tree/master/examples/Ta_XYZ/XYZ)
|
||||||
|
|
||||||
|
Fit POD with
|
||||||
|
|
||||||
|
lmp -in in.fitpod
|
||||||
|
|
||||||
|
This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with
|
||||||
|
|
||||||
|
lmp -in in.pod
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
1
examples/PACKAGES/pod/Ta/Ta_coeff.pod
Symbolic link
1
examples/PACKAGES/pod/Ta/Ta_coeff.pod
Symbolic link
@ -0,0 +1 @@
|
|||||||
|
../../../../potentials/Ta_coeff.pod
|
||||||
33
examples/PACKAGES/pod/Ta/Ta_coefficients.pod
Normal file
33
examples/PACKAGES/pod/Ta/Ta_coefficients.pod
Normal file
@ -0,0 +1,33 @@
|
|||||||
|
POD_coefficients: 32
|
||||||
|
-4.44242
|
||||||
|
4.10219
|
||||||
|
-2.36987
|
||||||
|
-3.92184
|
||||||
|
0.83796
|
||||||
|
-0.79457
|
||||||
|
0.26230
|
||||||
|
-21.24294
|
||||||
|
-15.38460
|
||||||
|
-38.44056
|
||||||
|
8.29872
|
||||||
|
-42.54514
|
||||||
|
2.79976
|
||||||
|
3.76109
|
||||||
|
5.23499
|
||||||
|
0.04878
|
||||||
|
2.96006
|
||||||
|
0.09101
|
||||||
|
-0.19257
|
||||||
|
-0.24326
|
||||||
|
-0.16735
|
||||||
|
0.53738
|
||||||
|
0.02236
|
||||||
|
-0.00154
|
||||||
|
0.02488
|
||||||
|
-0.00565
|
||||||
|
0.07672
|
||||||
|
-0.05894
|
||||||
|
-0.05604
|
||||||
|
-0.12664
|
||||||
|
0.11723
|
||||||
|
0.00262
|
||||||
20
examples/PACKAGES/pod/Ta/Ta_data.pod
Normal file
20
examples/PACKAGES/pod/Ta/Ta_data.pod
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
file_format extxyz
|
||||||
|
file_extension xyz
|
||||||
|
|
||||||
|
path_to_training_data_set "XYZ"
|
||||||
|
path_to_test_data_set "XYZ"
|
||||||
|
|
||||||
|
fitting_weight_energy 100.0
|
||||||
|
fitting_weight_force 1.0
|
||||||
|
fitting_regularization_parameter 1e-10
|
||||||
|
|
||||||
|
error_analysis_for_training_data_set 1
|
||||||
|
error_analysis_for_test_data_set 0
|
||||||
|
|
||||||
|
# Add the following basename to the name of output files
|
||||||
|
basename_for_output_files Ta
|
||||||
|
|
||||||
|
# number of digits after the decimal point for pod coefficients
|
||||||
|
precision_for_pod_coefficients 5
|
||||||
|
|
||||||
|
|
||||||
32
examples/PACKAGES/pod/Ta/Ta_param.pod
Normal file
32
examples/PACKAGES/pod/Ta/Ta_param.pod
Normal file
@ -0,0 +1,32 @@
|
|||||||
|
# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362
|
||||||
|
# chemical element symbols
|
||||||
|
species Ta
|
||||||
|
|
||||||
|
# periodic boundary conditions
|
||||||
|
pbc 1 1 1
|
||||||
|
|
||||||
|
# inner cut-off radius
|
||||||
|
rin 1.0
|
||||||
|
|
||||||
|
# outer cut-off radius
|
||||||
|
rcut 5.0
|
||||||
|
|
||||||
|
# polynomial degrees for radial basis functions
|
||||||
|
bessel_polynomial_degree 3
|
||||||
|
inverse_polynomial_degree 6
|
||||||
|
|
||||||
|
# one-body potential
|
||||||
|
onebody 1
|
||||||
|
|
||||||
|
# two-body linear POD potential
|
||||||
|
twobody_number_radial_basis_functions 6
|
||||||
|
|
||||||
|
# three-body linear POD potential
|
||||||
|
threebody_number_radial_basis_functions 5
|
||||||
|
threebody_number_angular_basis_functions 5
|
||||||
|
|
||||||
|
# four-body linear SNAP potential
|
||||||
|
fourbody_snap_twojmax 0
|
||||||
|
|
||||||
|
# quadratic POD potential
|
||||||
|
quadratic_pod_potential 0
|
||||||
387
examples/PACKAGES/pod/Ta/Ta_training_analysis.pod
Normal file
387
examples/PACKAGES/pod/Ta/Ta_training_analysis.pod
Normal file
@ -0,0 +1,387 @@
|
|||||||
|
# Displaced_A15.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
1 64 -753.4412087 -754.220443 0.01217553565 7.734608752 8.398670477 0.1147177501
|
||||||
|
2 64 -752.99206 -753.865255 0.01364367179 8.845831302 9.134430545 0.128875643
|
||||||
|
3 64 -753.3230789 -754.0221 0.01092220404 8.320493902 9.017261102 0.1155421197
|
||||||
|
4 64 -753.5972757 -754.279613 0.01066151964 7.709417685 8.381725092 0.1058659753
|
||||||
|
5 64 -753.0554721 -753.777209 0.01127713895 8.89827564 9.478314477 0.1191609049
|
||||||
|
6 64 -753.3515905 -754.048643 0.01089144564 7.808950564 8.465317938 0.1128142237
|
||||||
|
7 64 -753.6515992 -754.317603 0.01040630929 7.441773668 8.127690491 0.1024025645
|
||||||
|
8 64 -753.3305668 -753.969161 0.009978033993 8.524333384 9.425464952 0.1066300011
|
||||||
|
9 64 -753.3982699 -754.141988 0.01162059587 8.165654685 8.821346913 0.1141641875
|
||||||
|
# Displaced_BCC.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
10 54 -631.72742 -631.019667 0.01310653789 15.42892812 16.625876 0.264811012
|
||||||
|
11 54 -632.2725892 -631.719595 0.01024063328 14.51788198 15.58666626 0.2236637006
|
||||||
|
12 54 -631.9431698 -631.386255 0.01031323642 15.21539049 15.92378883 0.2259171686
|
||||||
|
13 54 -633.0728554 -632.575826 0.009204247811 13.38472946 14.55977162 0.2050161952
|
||||||
|
14 54 -630.8933737 -630.450212 0.008206698429 16.5539163 16.96340726 0.2366453149
|
||||||
|
15 54 -632.0739208 -631.669379 0.007491515673 15.23887638 16.05757315 0.2280333831
|
||||||
|
16 54 -632.8030856 -632.431277 0.006885343815 14.21127984 14.69810718 0.2026063598
|
||||||
|
17 54 -631.6814096 -630.960068 0.01335817778 14.70924474 15.99073148 0.2283605143
|
||||||
|
18 54 -625.0410285 -623.378198 0.03079315656 23.39224423 24.67640432 0.3504654115
|
||||||
|
# Displaced_FCC.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
19 48 -555.9696753 -555.899463 0.001462755232 6.079460735 6.084617063 0.07083484607
|
||||||
|
20 48 -555.9506355 -555.922478 0.0005866147697 6.28112122 6.297071211 0.09285822038
|
||||||
|
21 48 -555.8344979 -555.800269 0.0007131011841 6.153574445 6.021098636 0.08137696888
|
||||||
|
22 48 -556.2639568 -556.196151 0.001412620461 5.066504178 5.127955094 0.08649299664
|
||||||
|
23 48 -555.6269121 -555.488929 0.002874647697 6.848109842 7.050223459 0.08116202322
|
||||||
|
24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916327
|
||||||
|
25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196866
|
||||||
|
26 48 -556.0083267 -556.047132 0.0008084440258 5.752828608 5.544452585 0.08224848502
|
||||||
|
27 48 -555.82441 -555.747848 0.001595040721 6.367423657 6.47892568 0.09497869851
|
||||||
|
# Elastic_BCC.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
28 2 -23.68353253 -23.689367 0.002917237243 0.0006486347527 0.0006222748589 7.696560647e-06
|
||||||
|
29 2 -23.68281295 -23.689888 0.003537526523 0.0006442481331 0.0006166052222 7.353613433e-06
|
||||||
|
30 2 -23.68293438 -23.689996 0.00353080996 0.0009115876426 0.0008810425642 1.183334558e-05
|
||||||
|
31 2 -23.68108003 -23.690957 0.004938485589 1.044193546e-06 0 4.166083011e-07
|
||||||
|
32 2 -23.67919793 -23.690521 0.005661535829 0.0006261455712 0.0005982273815 7.573309962e-06
|
||||||
|
33 2 -23.67785535 -23.69038 0.006262326378 0.0006219476538 0.0005925723585 8.098703345e-06
|
||||||
|
34 2 -23.68415292 -23.689202 0.00252453823 0.0006520193214 0.0006279363025 7.128171198e-06
|
||||||
|
35 2 -23.68169552 -23.690482 0.004393238412 0.0009021557258 0.0008640138888 1.329061297e-05
|
||||||
|
36 2 -23.68301023 -23.689902 0.003445886213 0.0006432418939 0.0006152154094 8.589463686e-06
|
||||||
|
37 2 -23.68063814 -23.690563 0.004962429905 0.0006318669831 0.0006038725031 7.463726891e-06
|
||||||
|
38 2 -23.68337588 -23.690207 0.003415557958 0.001118071502 0.00107369735 1.811741272e-05
|
||||||
|
39 2 -23.68369233 -23.689285 0.00279633424 0.0009215683923 0.000890013483 1.127366011e-05
|
||||||
|
40 2 -23.68344234 -23.689768 0.003162828655 0.001120158205 0.001080249045 1.630224161e-05
|
||||||
|
41 2 -23.68224173 -23.68968 0.003719136062 0.0009070521506 0.0008680034562 1.339908745e-05
|
||||||
|
42 2 -23.68259685 -23.690074 0.003738573623 0.00143649564 0.001373818765 2.432187597e-05
|
||||||
|
43 2 -23.68469428 -23.688108 0.001706858485 0.0006587619148 0.0006336134468 7.932733886e-06
|
||||||
|
44 2 -23.68405177 -23.689241 0.002594615211 0.0009223784492 0.0008880101351 1.189350098e-05
|
||||||
|
45 2 -23.68384626 -23.68952 0.002836868987 0.0009181252225 0.0008860011287 1.116431522e-05
|
||||||
|
46 2 -23.68524763 -23.686278 0.0005151850612 0.0006668258323 0.0006406777661 8.585622872e-06
|
||||||
|
47 2 -23.67629396 -23.690097 0.006901518594 0.0008737523828 0.0008410160522 1.125104926e-05
|
||||||
|
48 2 -23.67835169 -23.690811 0.006229654604 0.0008814028122 0.0008500070588 1.103963422e-05
|
||||||
|
49 2 -23.67981574 -23.690266 0.005225130991 0.001091936388 0.001044322747 1.944706281e-05
|
||||||
|
50 2 -23.68209703 -23.690597 0.004249983197 0.001105769275 0.001050833003 2.242828166e-05
|
||||||
|
51 2 -23.68050418 -23.690673 0.005084408246 0.000631172526 0.0006038907186 7.85857762e-06
|
||||||
|
52 2 -23.68185505 -23.690551 0.00434797299 0.0009022813915 0.0008590064028 1.486707593e-05
|
||||||
|
53 2 -23.68191508 -23.690693 0.004388958442 0.0009013677777 0.0008590110593 1.516503239e-05
|
||||||
|
54 2 -23.68097184 -23.69021 0.004619081961 0.0009000307855 0.0008730051546 9.670733045e-06
|
||||||
|
55 2 -23.68426495 -23.688943 0.002339025274 0.0009232115961 0.0008800306813 1.619629586e-05
|
||||||
|
56 2 -23.67842316 -23.690136 0.00585641942 0.0006239138245 0.000593996633 8.394193459e-06
|
||||||
|
57 2 -23.6849427 -23.687444 0.001250651312 0.0009347957747 0.000903059245 1.290489522e-05
|
||||||
|
58 2 -23.6836322 -23.689801 0.003084401813 0.0009160470298 0.0008740011442 1.424271291e-05
|
||||||
|
59 2 -23.6814842 -23.690408 0.00446190038 8.690218922e-07 0 3.245696982e-07
|
||||||
|
60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221837e-06
|
||||||
|
61 2 -23.67229452 -23.688881 0.008293240443 0.0008566684404 0.0008250054545 1.108928728e-05
|
||||||
|
62 2 -23.6791352 -23.690515 0.005689901939 0.001534883496 0.001475779794 2.12469595e-05
|
||||||
|
63 2 -23.67786743 -23.690551 0.006341785918 0.0006228264143 0.0005996599036 7.295416678e-06
|
||||||
|
64 2 -23.68316372 -23.689487 0.003161641446 0.0006469755816 0.0006194384554 7.530154689e-06
|
||||||
|
65 2 -23.6834063 -23.68986 0.003226849907 0.0009142334935 0.0008860124153 1.052672488e-05
|
||||||
|
66 2 -23.68377813 -23.689288 0.002754934411 0.00145229412 0.001396479144 1.7028268e-05
|
||||||
|
67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762894e-06
|
||||||
|
68 2 -23.67552804 -23.689792 0.007131981721 0.0008698720997 0.0008340587509 1.418233126e-05
|
||||||
|
69 2 -23.67583966 -23.690006 0.007083167889 0.0006146073806 0.0005897694465 8.070657469e-06
|
||||||
|
70 2 -23.6777397 -23.690571 0.006415648131 0.0006207500925 0.0005939781141 7.401996527e-06
|
||||||
|
71 2 -23.68270064 -23.690213 0.003756180649 0.001112284016 0.001084315452 1.142137177e-05
|
||||||
|
72 2 -23.67870666 -23.690617 0.005955171449 0.0006250314539 0.0006024682564 6.623275773e-06
|
||||||
|
73 2 -23.68231586 -23.689761 0.00372256923 0.0009095463313 0.0008790688255 1.222939687e-05
|
||||||
|
74 2 -23.67673328 -23.69027 0.006768359835 7.188704984e-07 0 2.129270719e-07
|
||||||
|
75 2 -23.68164707 -23.690599 0.004475963334 0.0006376044826 0.0006137752031 6.574310078e-06
|
||||||
|
76 2 -23.67997815 -23.69061 0.00531592353 9.698202065e-07 0 3.958704534e-07
|
||||||
|
77 2 -23.68008634 -23.690603 0.005258328411 0.0008923489326 0.0008590331775 1.256831367e-05
|
||||||
|
78 2 -23.68488966 -23.687908 0.001509170978 0.0009340324028 0.0009010105438 1.204104822e-05
|
||||||
|
79 2 -23.6795094 -23.690688 0.005589299031 0.0008890828456 0.0008470064935 1.419626566e-05
|
||||||
|
80 2 -23.68316126 -23.689988 0.003413372454 0.0006451612224 0.0006194465272 7.422528504e-06
|
||||||
|
81 2 -23.68321956 -23.689613 0.003196718897 0.000912899593 0.0008740732235 1.539555522e-05
|
||||||
|
82 2 -23.68181374 -23.690678 0.004432127652 0.0006373963006 0.0006123757017 7.454253264e-06
|
||||||
|
83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119735e-06
|
||||||
|
84 2 -23.68483517 -23.687892 0.001528413806 0.001142179928 0.001112070142 1.229243027e-05
|
||||||
|
85 2 -23.68271169 -23.690132 0.003710155487 0.0009085291666 0.000868018433 1.49999647e-05
|
||||||
|
86 2 -23.68018066 -23.690843 0.005331170668 0.0006305009468 0.0006081134763 5.908815719e-06
|
||||||
|
87 2 -23.67957976 -23.690598 0.005509118787 0.001259431767 0.001217674833 1.243374729e-05
|
||||||
|
88 2 -23.67869549 -23.690656 0.005980257091 0.0006251939788 0.0006024765556 7.130239281e-06
|
||||||
|
89 2 -23.67884961 -23.690254 0.005702197143 0.001084797449 0.001043496047 1.68662339e-05
|
||||||
|
90 2 -23.67961701 -23.690694 0.005538492834 0.0006273834422 0.0006010740387 8.134278748e-06
|
||||||
|
91 2 -23.68202458 -23.690097 0.004036211359 0.0009041492449 0.0008730234819 1.169617364e-05
|
||||||
|
92 2 -23.68476212 -23.688402 0.001819942156 0.0006575509652 0.000632180354 7.746949898e-06
|
||||||
|
93 2 -23.68425036 -23.688669 0.002209320265 0.001133553123 0.001092474256 1.677033392e-05
|
||||||
|
94 2 -23.68017683 -23.690538 0.005180583191 0.0008923392716 0.0008610145179 1.053989885e-05
|
||||||
|
95 2 -23.68290142 -23.689722 0.003410287964 0.0006465597037 0.0006251287867 7.275875005e-06
|
||||||
|
96 2 -23.6789537 -23.690581 0.005813649829 7.452601434e-07 0 2.355432866e-07
|
||||||
|
97 2 -23.6840847 -23.688755 0.002335150427 0.0006519723076 0.0006251143895 8.250788079e-06
|
||||||
|
98 2 -23.67367881 -23.689312 0.007816596299 0.0008618264365 0.0008290597083 1.323477647e-05
|
||||||
|
99 2 -23.68489152 -23.687388 0.001248238956 0.001145929445 0.001120237475 1.049029355e-05
|
||||||
|
100 2 -23.68174648 -23.690664 0.004458761579 0.0006367386055 0.0006109402589 6.270984334e-06
|
||||||
|
101 2 -23.67450636 -23.68941 0.007451817634 0.0006119997091 0.0005883553348 7.715800123e-06
|
||||||
|
102 2 -23.68321442 -23.690035 0.003410290658 0.0009128748923 0.0008810062429 1.106310227e-05
|
||||||
|
103 2 -23.67584952 -23.690015 0.007082738579 0.0008706222251 0.0008450195264 9.898495893e-06
|
||||||
|
104 2 -23.67856154 -23.690752 0.006095232174 0.0006245583967 0.0005996415596 7.0338752e-06
|
||||||
|
105 2 -23.68297614 -23.689825 0.00342442945 0.0009134966073 0.0008800215906 1.147892484e-05
|
||||||
|
106 2 -23.67876135 -23.690562 0.00590032283 0.0008849512172 0.0008560011682 1.005528708e-05
|
||||||
|
107 2 -23.67874342 -23.690622 0.005939288687 0.0008835043772 0.0008390017878 1.530603189e-05
|
||||||
|
108 2 -23.6843441 -23.688764 0.002209950671 0.0009250850126 0.0008910185183 1.254407066e-05
|
||||||
|
109 2 -23.68340608 -23.690011 0.003302460748 0.0006464901241 0.0006194287691 7.216590251e-06
|
||||||
|
110 2 -23.68476306 -23.687696 0.001466471271 0.001143422035 0.001087589996 2.279977174e-05
|
||||||
|
111 2 -23.67977853 -23.691019 0.005620235289 0.000888876189 0.0008540035129 1.1779733e-05
|
||||||
|
112 2 -23.68440001 -23.689025 0.002312496017 6.723949117e-07 0 2.64867667e-07
|
||||||
|
113 2 -23.68208689 -23.689952 0.003932553163 7.386834034e-07 0 2.881506548e-07
|
||||||
|
114 2 -23.67935439 -23.69061 0.005627806505 0.0008872685213 0.0008580011655 1.019979918e-05
|
||||||
|
115 2 -23.68099138 -23.690595 0.004801812376 0.0008956193373 0.0008680069124 9.843191999e-06
|
||||||
|
116 2 -23.67743565 -23.690231 0.006397673953 0.0006194343635 0.0005925892338 8.542917156e-06
|
||||||
|
117 2 -23.67809541 -23.690469 0.006186797078 0.0008802359765 0.0008500294113 1.182654414e-05
|
||||||
|
118 2 -23.68279142 -23.690482 0.003845288647 0.0009078436148 0.0008740102974 1.225600095e-05
|
||||||
|
119 2 -23.67443144 -23.689613 0.007590778784 0.0008650318724 0.0008320192305 1.23538989e-05
|
||||||
|
120 2 -23.68501591 -23.687426 0.001205043668 0.001145633567 0.00109577735 2.03694619e-05
|
||||||
|
121 2 -23.68302307 -23.689562 0.003269464306 0.0006474095532 0.0006265237426 6.532536014e-06
|
||||||
|
122 2 -23.68134549 -23.6904 0.004527256823 4.272990719e-07 0 1.732352794e-07
|
||||||
|
123 2 -23.67843015 -23.690561 0.006065426647 0.0006235069318 0.0005982273815 6.816496585e-06
|
||||||
|
124 2 -23.67292129 -23.689107 0.008092853971 0.0008589766346 0.0008180073349 1.439377155e-05
|
||||||
|
125 2 -23.68123551 -23.690145 0.004454742608 0.0009009679944 0.0008740766557 1.132072203e-05
|
||||||
|
126 2 -23.67777646 -23.690482 0.006352769316 0.0006215821083 0.0005939983165 8.362048689e-06
|
||||||
|
127 2 -23.68318209 -23.689864 0.003340952886 0.0009142894487 0.0008860124153 1.044271435e-05
|
||||||
|
# Elastic_FCC.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
128 4 -46.449456 -46.437936 0.002880000611 0.0007088173441 0.001265949446 0.0001573706237
|
||||||
|
129 4 -46.45317307 -46.438504 0.003667267825 0.0007210982328 0.001492549497 0.0002032393675
|
||||||
|
130 4 -46.44686167 -46.436378 0.002620918523 0.0004870837365 0.000810592376 0.0001107544174
|
||||||
|
131 4 -46.45357979 -46.441551 0.003007196305 0.0008634182131 0.001283675193 0.0001231453909
|
||||||
|
132 4 -46.42409677 -46.416957 0.001784942313 0.0007481922079 0.001186145859 0.0001205918882
|
||||||
|
133 4 -46.45078882 -46.440495 0.002573455911 0.0007289008721 0.001212440514 0.0001119490174
|
||||||
|
134 4 -46.4501363 -46.437972 0.003041076136 0.001116532125 0.002358226452 0.0003166808771
|
||||||
|
135 4 -46.46241981 -46.44586 0.004139951293 0.001077737689 0.002033949852 0.0002702964015
|
||||||
|
136 4 -46.44743429 -46.435744 0.002922571394 0.0008383971706 0.001690849491 0.0002711013554
|
||||||
|
137 4 -46.45237555 -46.438209 0.003541637787 0.0007039962535 0.001160049999 0.0001096430557
|
||||||
|
138 4 -46.43645451 -46.42629 0.002541127472 0.0004839683449 0.0005297018029 1.480491546e-05
|
||||||
|
139 4 -46.45466199 -46.443301 0.002840247268 0.0008590849412 0.001818421568 0.0002395191538
|
||||||
|
140 4 -46.4513559 -46.439002 0.003088474484 0.000980675092 0.001416973535 0.0001142710898
|
||||||
|
141 4 -46.44224357 -46.432438 0.00245139227 0.0008958100898 0.001010469198 5.862303988e-05
|
||||||
|
142 4 -46.41846428 -46.412654 0.001452568802 0.001104791425 0.001801959766 0.0001900084105
|
||||||
|
143 4 -46.45594552 -46.443231 0.003178629143 0.0006959928784 0.001691590967 0.0002104366356
|
||||||
|
144 4 -46.44141177 -46.431513 0.00247469212 0.001149659372 0.001680544852 0.0001329997122
|
||||||
|
145 4 -46.44458344 -46.435608 0.00224385943 0.0007110215089 0.0009593039143 5.831382606e-05
|
||||||
|
146 4 -46.45129649 -46.437689 0.003401871689 0.0007271142738 0.001217708504 0.0001414871092
|
||||||
|
147 4 -46.43755262 -46.428447 0.002276404472 0.0008708378565 0.002060081552 0.0003082033743
|
||||||
|
148 4 -46.44295113 -46.432255 0.00267403188 0.0005315813764 0.0006274201144 5.596270268e-05
|
||||||
|
149 4 -46.45482154 -46.442315 0.003126635324 0.0008653689406 0.002424436842 0.0004107290683
|
||||||
|
150 4 -46.44918467 -46.436613 0.003142918309 0.0004839663128 0.0005321240457 3.890880543e-05
|
||||||
|
151 4 -46.44094809 -46.430825 0.002530772174 0.0007559646277 0.001399987143 0.0001669802678
|
||||||
|
152 4 -46.44335614 -46.43312 0.002559035587 0.0004859700309 0.0007272771136 6.315695513e-05
|
||||||
|
153 4 -46.44518607 -46.434347 0.002709767129 0.0007148497795 0.001284451634 0.0001580665901
|
||||||
|
154 4 -46.43969219 -46.430573 0.002279798333 0.00072875179 0.001315746176 0.000142372977
|
||||||
|
155 4 -46.46201856 -46.445665 0.004088390852 0.0008369246217 0.00180789159 0.0002715757049
|
||||||
|
156 4 -46.44738266 -46.435898 0.002871166201 0.0007118215897 0.001869300939 0.0002650888178
|
||||||
|
157 4 -46.45279209 -46.442107 0.00267127163 0.0005099355574 0.0006020930161 3.155335447e-05
|
||||||
|
158 4 -46.44687446 -46.434432 0.003110615714 0.0008364031703 0.001092982159 9.484366005e-05
|
||||||
|
159 4 -46.45033825 -46.436308 0.003507562522 0.000995428139 0.001839150891 0.0002479613631
|
||||||
|
160 4 -46.43248168 -46.423938 0.002135919949 0.0007772193879 0.001463463016 0.0001986681069
|
||||||
|
161 4 -46.43702199 -46.428115 0.002226747981 0.0005418219957 0.0008584497656 9.283863381e-05
|
||||||
|
162 4 -46.43553597 -46.4269 0.002158992752 0.001008467413 0.001845719914 0.00024455962
|
||||||
|
163 4 -46.43191737 -46.421142 0.002693841371 0.0009169914298 0.001309150106 9.335100097e-05
|
||||||
|
164 4 -46.44107961 -46.432233 0.002211651338 0.0006944670911 0.0007253109678 2.446203898e-05
|
||||||
|
165 4 -46.44097784 -46.429408 0.002892459649 0.0007189999753 0.001068327665 9.331287519e-05
|
||||||
|
166 4 -46.45970672 -46.445145 0.003640430606 0.0008323398895 0.001776038288 0.000241778013
|
||||||
|
167 4 -46.44583143 -46.435868 0.002490857628 0.001007239475 0.002376074704 0.0003893124404
|
||||||
|
168 4 -46.4515773 -46.439663 0.002978574612 0.0004764710524 0.001119403413 0.0001156692402
|
||||||
|
169 4 -46.43612447 -46.428287 0.00195936642 0.001036891264 0.001277000392 6.942055774e-05
|
||||||
|
170 4 -46.4323966 -46.424584 0.001953149801 0.0005497544117 0.0008032957114 5.852281957e-05
|
||||||
|
171 4 -46.41884421 -46.413045 0.001449803236 0.0009011718881 0.001248322074 7.333380516e-05
|
||||||
|
172 4 -46.44596985 -46.436994 0.002243961387 0.0008480487041 0.001331939188 0.0001689650386
|
||||||
|
173 4 -46.45736434 -46.443604 0.003440085706 0.0007046835731 0.001177046303 0.000122309487
|
||||||
|
174 4 -46.4531541 -46.439718 0.003359024693 6.718665553e-07 0 1.784212673e-07
|
||||||
|
175 4 -46.44922127 -46.435527 0.003423566396 0.0008698447035 0.0009338393866 5.635428662e-05
|
||||||
|
176 4 -46.44518705 -46.434787 0.002600012526 0.0008890985417 0.00117329195 6.906839261e-05
|
||||||
|
177 4 -46.44789017 -46.434929 0.00324029173 0.001006522874 0.001349491756 8.807224523e-05
|
||||||
|
178 4 -46.43673847 -46.426499 0.002559868692 0.0009134543991 0.001248937949 9.133606536e-05
|
||||||
|
179 4 -46.44932495 -46.437025 0.003074986544 0.0006805240432 0.000938418883 7.446008431e-05
|
||||||
|
180 4 -46.43885209 -46.428937 0.002478772296 0.0009031344997 0.001286352984 0.0001081690229
|
||||||
|
181 4 -46.45413306 -46.442516 0.002904263993 0.000506604563 0.00094855469 0.0001414866709
|
||||||
|
182 4 -46.44060244 -46.428736 0.002966609134 0.0007579010233 0.001424321593 0.0001681832084
|
||||||
|
183 4 -46.44430426 -46.433359 0.002736316202 0.0008950557387 0.001276381604 0.0001027241271
|
||||||
|
184 4 -46.45260002 -46.438799 0.00345025532 0.0006868717473 0.0008186940821 3.675916237e-05
|
||||||
|
185 4 -46.45478935 -46.441993 0.003199088629 0.000703010985 0.001887735151 0.0002666518851
|
||||||
|
186 4 -46.44949137 -46.439033 0.002614591408 0.0006795560995 0.000821568013 5.214373405e-05
|
||||||
|
187 4 -46.44856954 -46.436967 0.002900635979 0.000860448627 0.001482323514 0.0001802503616
|
||||||
|
188 4 -46.43759968 -46.427245 0.00258867094 0.0008795521813 0.001293885621 0.0001012099865
|
||||||
|
189 4 -46.45133388 -46.438046 0.003321969731 0.0009940752633 0.001627288542 0.0001741528671
|
||||||
|
190 4 -46.42813695 -46.420083 0.002013486722 0.001161998446 0.002395244873 0.0003650969018
|
||||||
|
191 4 -46.46060362 -46.445247 0.003839154837 0.0006909751141 0.001219330964 0.0001271217748
|
||||||
|
192 4 -46.45903895 -46.446044 0.003248736964 0.0006847065621 0.001305329077 0.0001398957152
|
||||||
|
193 4 -46.44724817 -46.434472 0.003194042613 0.0007061519125 0.0008323340675 6.681050285e-05
|
||||||
|
194 4 -46.45649776 -46.44458 0.002979439009 0.0004998748498 0.0009744208536 8.547729233e-05
|
||||||
|
195 4 -46.45403889 -46.441776 0.003065721535 0.0008652918641 0.001339231869 0.0001389938291
|
||||||
|
196 4 -46.44933689 -46.436389 0.003236972034 0.001007551549 0.001786741168 0.0002029508895
|
||||||
|
197 4 -46.459873 -46.446416 0.00336425035 0.0004914989987 0.0006588778339 6.549510811e-05
|
||||||
|
198 4 -46.46569473 -46.449806 0.003972183676 0.000943305002 0.002135055034 0.0003137851731
|
||||||
|
199 4 -46.43467991 -46.427189 0.00187272638 0.0007726175275 0.001050788276 7.135568315e-05
|
||||||
|
200 4 -46.43621938 -46.427857 0.002090594118 0.0007686546978 0.001487666629 0.0001823668299
|
||||||
|
201 4 -46.45576365 -46.44004 0.003930912967 0.0005030079851 0.000757202747 5.770676907e-05
|
||||||
|
202 4 -46.4483913 -46.437214 0.002794325435 0.0007102028538 0.001505586265 0.000179529909
|
||||||
|
203 4 -46.43168209 -46.422628 0.002263521917 0.0007374332623 0.001601713458 0.0002609325883
|
||||||
|
204 4 -46.45732644 -46.443535 0.00344786022 0.0009811025521 0.001590304373 0.0001690672254
|
||||||
|
205 4 -46.45144079 -46.439922 0.002879696366 0.0008698700101 0.001530493385 0.0001528171002
|
||||||
|
206 4 -46.44960522 -46.437675 0.002982555611 0.00112440729 0.002440246094 0.0004061057502
|
||||||
|
207 4 -46.45839808 -46.445558 0.003210018941 0.0006780842253 0.00113392416 0.0001196075532
|
||||||
|
208 4 -46.45130112 -46.439106 0.003048781046 0.0009934671927 0.001830731002 0.000245168776
|
||||||
|
209 4 -46.45826105 -46.443073 0.003797013279 0.0004759445984 0.0005766870902 2.863834812e-05
|
||||||
|
210 4 -46.4536082 -46.4397 0.003477049491 0.0006982622456 0.001204174406 0.0001154782847
|
||||||
|
211 4 -46.44819434 -46.436374 0.002955085327 0.0007363684621 0.001461656594 0.0002277550157
|
||||||
|
212 4 -46.43668282 -46.426557 0.00253145389 0.0007326220467 0.001359624213 0.0001251472548
|
||||||
|
213 4 -46.44485583 -46.434009 0.002711707903 0.000870647096 0.001391131194 0.0001541542453
|
||||||
|
214 4 -46.44732696 -46.436262 0.002766239028 0.001116549362 0.002503347159 0.0003211377445
|
||||||
|
215 4 -46.44414241 -46.434505 0.002409352177 0.0008685662223 0.001041637173 4.942106462e-05
|
||||||
|
216 4 -46.45095913 -46.438768 0.003047783488 0.0008482298138 0.001098285027 8.657909629e-05
|
||||||
|
217 4 -46.45111242 -46.440254 0.002714605501 0.0004892442432 0.0006069892915 5.824568303e-05
|
||||||
|
218 4 -46.43463407 -46.42286 0.002943517186 0.0004976409931 0.0007365242698 7.564906264e-05
|
||||||
|
219 4 -46.42611144 -46.418078 0.002008360417 0.001053243552 0.002028412187 0.0002473380313
|
||||||
|
220 4 -46.45344976 -46.440513 0.003234189608 0.0007024129954 0.001158189967 0.0001371889048
|
||||||
|
221 4 -46.41584187 -46.409824 0.001504467167 0.0007558580012 0.001759573812 0.0002386003087
|
||||||
|
222 4 -46.45494987 -46.440329 0.003655216631 0.0005034620022 0.0009534044263 0.0001064495091
|
||||||
|
223 4 -46.45000759 -46.43773 0.003069396495 0.0006831478015 0.000926180328 7.390298375e-05
|
||||||
|
224 4 -46.42538863 -46.416525 0.002215907169 0.0005605993692 0.0007573664899 5.946405938e-05
|
||||||
|
225 4 -46.45386072 -46.440293 0.003391930454 0.0006980795454 0.0007725386722 1.864508071e-05
|
||||||
|
226 4 -46.4527969 -46.43839 0.003601726069 0.0005103417187 0.0005612022808 1.656002337e-05
|
||||||
|
227 4 -46.45374294 -46.438916 0.00370673382 0.0006956794369 0.001650878554 0.0002154167998
|
||||||
|
# GSF_110.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.04745635589
|
||||||
|
229 24 -279.902595 -279.784296 0.004929123883 0.9479314831 0.9057668891 0.02403120774
|
||||||
|
230 24 -279.9942014 -279.901657 0.003856015841 0.2795933118 0.001565946359 0.01120665859
|
||||||
|
231 24 -279.6335344 -279.584238 0.002054016532 1.573004204 1.035572248 0.05514377891
|
||||||
|
232 24 -279.9025974 -279.784283 0.004929767703 0.947921084 0.9056396189 0.02406018404
|
||||||
|
233 24 -279.1817177 -279.302158 0.005018345952 2.388096516 1.771965137 0.06275542538
|
||||||
|
234 24 -279.5900705 -279.55564 0.001434605813 1.950503627 1.405626506 0.05370441115
|
||||||
|
235 24 -279.0106063 -279.246939 0.00984719392 1.577003357 0.4813964151 0.08190583543
|
||||||
|
236 24 -279.1817217 -279.302157 0.005018138375 2.388094324 1.771953347 0.06275588675
|
||||||
|
237 24 -279.0107548 -279.246935 0.009840841347 1.576191869 0.4809484798 0.0819682416
|
||||||
|
238 24 -279.9941671 -279.896025 0.004089255845 0.2809227604 0.01060549839 0.01118927817
|
||||||
|
239 24 -279.6337951 -279.584237 0.002064919631 1.571895405 1.035836121 0.05510997377
|
||||||
|
240 24 -278.8616595 -279.124427 0.0109486445 2.383512182 1.809545887 0.06232801199
|
||||||
|
241 24 -279.2927133 -279.379366 0.003610531084 1.779238829 0.8982692706 0.07658702105
|
||||||
|
242 24 -279.292656 -279.37937 0.003613082676 1.779203263 0.898081355 0.0765940488
|
||||||
|
243 24 -278.8616573 -279.124427 0.01094873842 2.383511745 1.809523374 0.06232387507
|
||||||
|
244 24 -279.9942014 -279.901657 0.003856015842 0.27959331 0.001570374478 0.01120603916
|
||||||
|
245 24 -279.9072278 -279.79264 0.004774491325 0.8361247356 0.8392614852 0.02418251879
|
||||||
|
246 24 -279.9941671 -279.896025 0.004089255843 0.2809227622 0.01060243293 0.01118973247
|
||||||
|
247 24 -278.8973689 -279.206496 0.01288029691 1.390234609 0.005326518563 0.06648378416
|
||||||
|
248 24 -279.590075 -279.55564 0.001434791018 1.950495712 1.4056319 0.05370353355
|
||||||
|
249 24 -279.9072386 -279.79264 0.004774943229 0.8361385582 0.8392625708 0.02418484015
|
||||||
|
# GSF_112.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
250 30 -345.1428414 -345.175835 0.001099787279 2.717783384 1.057395322 0.1393371019
|
||||||
|
251 30 -346.8213325 -346.361714 0.01532061701 1.6320981 1.220284939 0.1010819808
|
||||||
|
252 30 -346.3061373 -345.795524 0.01702044399 2.435031121 2.112860875 0.1171529224
|
||||||
|
253 30 -344.8834516 -345.164602 0.009371679669 3.314987489 1.765832199 0.1576958872
|
||||||
|
254 30 -346.9668291 -346.593523 0.01244353764 1.327935537 0.01148867129 0.08670065177
|
||||||
|
255 30 -346.7938009 -346.396186 0.01325383111 1.743989434 0.9954683928 0.09783463277
|
||||||
|
256 30 -345.0939055 -345.319406 0.007516682785 3.756566851 1.772040852 0.1806000978
|
||||||
|
257 30 -345.6468551 -345.594794 0.00173536844 3.432645857 1.516014157 0.1670589876
|
||||||
|
258 30 -346.2843474 -345.98566 0.00995624537 2.709563559 1.406252265 0.1356658489
|
||||||
|
259 30 -345.7058793 -345.383994 0.01072951129 2.464665654 0.963574308 0.13389942
|
||||||
|
260 30 -346.9664564 -346.582564 0.01279641284 1.32870642 0.0126740587 0.08670344939
|
||||||
|
261 30 -345.3305431 -345.452139 0.004053195139 4.515828739 2.787719406 0.1519418929
|
||||||
|
262 30 -346.966836 -346.593523 0.01244376534 1.327919807 0.01148834 0.08669988209
|
||||||
|
263 30 -345.5935851 -345.281949 0.01038786965 2.922665543 1.873142686 0.1300383724
|
||||||
|
264 30 -346.157169 -345.928661 0.007616932828 3.42803556 2.100874472 0.1330089569
|
||||||
|
265 30 -344.6836135 -345.111657 0.01426811685 4.87813643 3.358068319 0.1517605655
|
||||||
|
266 30 -346.8140968 -346.367123 0.01489912587 1.700448289 1.335797131 0.1014030448
|
||||||
|
267 30 -346.9664062 -346.582565 0.0127947081 1.328695393 0.01254743735 0.08670444025
|
||||||
|
268 30 -344.5284456 -344.91356 0.012837147 4.30679737 3.441834403 0.1293440404
|
||||||
|
269 30 -346.3471173 -345.836703 0.01701381162 2.177883948 1.608769148 0.1178087924
|
||||||
|
270 30 -344.9135302 -344.984307 0.002359225817 3.517317775 2.542628782 0.122092966
|
||||||
|
271 30 -346.7846048 -346.393931 0.01302245877 1.941770224 1.211680725 0.09898842713
|
||||||
|
# Liquid.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
272 100 -1104.74829 -1105.601723 0.008534329546 31.13590643 31.39853886 0.5826598142
|
||||||
|
273 100 -1099.007356 -1099.673012 0.006656557481 34.30763539 32.03167218 0.6355970492
|
||||||
|
274 100 -1123.744375 -1121.31506 0.0242931528 23.69463257 20.81076453 0.4843518851
|
||||||
|
# Surface.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
275 24 -279.9941674 -279.911828 0.003430809358 0.2809230273 0.002753093533 0.01155715982
|
||||||
|
276 48 -551.0953781 -555.359452 0.08883487284 6.541312712 0.003020630398 0.1949601982
|
||||||
|
277 40 -458.209131 -459.216162 0.02517577443 5.605061426 5.0461364 0.1098503638
|
||||||
|
278 40 -459.8554229 -461.144076 0.03221632783 2.691145822 0.005582740008 0.08174930001
|
||||||
|
279 24 -279.8970746 -279.635146 0.01091369091 1.238573481 1.288799837 0.008644383713
|
||||||
|
280 30 -346.9668295 -346.592525 0.01247681774 1.32793475 0.008446203407 0.08664452133
|
||||||
|
281 30 -345.8871537 -345.744506 0.004754921864 3.992236552 3.124961367 0.08594721633
|
||||||
|
# Volume_A15.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
282 8 -66.46788051 -66.990732 0.06535643627 9.752469663e-15 0 1.665479097e-15
|
||||||
|
283 8 -72.67646146 -72.957807 0.03516819273 2.586146435e-14 0 4.592824963e-15
|
||||||
|
284 8 -94.20621366 -94.145745 0.00755858243 1.888003685e-14 0 2.536262854e-15
|
||||||
|
285 8 -94.43981933 -94.554682 0.01435783313 5.386472433e-15 0 7.930900378e-16
|
||||||
|
286 8 -79.39814886 -79.438363 0.005026767697 2.732255702e-14 0 4.777139332e-15
|
||||||
|
287 8 -69.38946962 -69.627817 0.02979342197 4.097415198e-15 0 6.093939011e-16
|
||||||
|
288 8 -83.05531805 -82.604907 0.05630138147 5.707505975e-15 0 9.444123724e-16
|
||||||
|
289 8 14.36690687 14.89048 0.0654466408 4.4225873e-14 0 6.966360359e-15
|
||||||
|
290 8 -94.13472519 -94.367599 0.02910922586 1.366361161e-14 0 1.887762444e-15
|
||||||
|
291 8 -89.38757156 -89.248227 0.01741807051 7.77370779e-15 0 1.130389185e-15
|
||||||
|
292 8 -87.49741165 -87.211997 0.03567683079 6.822093797e-15 0 9.11308066e-16
|
||||||
|
293 8 -93.42285179 -93.66897 0.03076477666 2.411445427e-15 0 4.058488494e-16
|
||||||
|
294 8 -8.05187323 -7.989166 0.007838403786 7.012640574e-14 0 1.102472786e-14
|
||||||
|
295 8 -85.3779751 -84.982834 0.04939263793 2.716993442e-15 0 4.647613313e-16
|
||||||
|
296 8 -92.37490481 -92.536373 0.0201835236 1.315958485e-14 0 1.882608652e-15
|
||||||
|
297 8 -26.56925158 -26.77612 0.02585855302 5.079538464e-14 0 8.697279448e-15
|
||||||
|
298 8 -77.90929192 -77.544107 0.04564811452 4.172342826e-15 0 7.131159089e-16
|
||||||
|
299 8 -80.55632181 -80.114217 0.05526310126 7.985686614e-15 0 1.195874996e-15
|
||||||
|
300 8 -41.83202596 -42.143041 0.03887688062 4.657987766e-14 0 8.540891409e-15
|
||||||
|
301 8 -91.02235339 -91.040671 0.002289700674 5.29233855e-15 0 8.086702604e-16
|
||||||
|
302 8 -84.76781055 -84.499231 0.03357244376 3.520461367e-14 0 6.70250169e-15
|
||||||
|
303 8 -60.71236154 -61.825173 0.1391014324 7.011275997e-15 0 1.104512893e-15
|
||||||
|
304 8 -91.5794594 -91.156873 0.05282330009 3.722647197e-15 0 6.096739866e-16
|
||||||
|
305 8 -54.28408457 -54.658744 0.04683242815 1.027218023e-13 0 1.699815447e-14
|
||||||
|
306 8 -72.29317827 -72.277255 0.00199040924 2.147214247e-15 0 3.631173776e-16
|
||||||
|
307 8 -75.14428628 -74.923334 0.02761903549 4.875315485e-15 0 8.058016421e-16
|
||||||
|
308 8 -64.41647714 -64.798066 0.04769860741 8.515566542e-15 0 1.300175245e-15
|
||||||
|
309 8 -93.29905733 -93.048342 0.03133941583 1.392455458e-14 0 1.75636545e-15
|
||||||
|
310 8 -63.56375833 -64.38702 0.1029077093 3.169925692e-15 0 4.425351867e-16
|
||||||
|
311 8 -88.81067445 -88.352871 0.05722543104 1.824573667e-14 0 3.223116218e-15
|
||||||
|
# Volume_BCC.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
312 2 -16.38936242 -16.763625 0.1871312901 8.438105833e-16 0 3.261280135e-16
|
||||||
|
313 2 16.19675433 16.314145 0.05869533665 6.012211515e-14 0 2.140301825e-14
|
||||||
|
314 2 -21.24238574 -21.209071 0.01665736942 3.105315998e-15 0 1.031580172e-15
|
||||||
|
315 2 -15.80560502 -15.780524 0.01254051028 3.075772419e-14 0 1.04682611e-14
|
||||||
|
316 2 -19.05526774 -19.002205 0.02653137193 5.049484454e-15 0 1.840167643e-15
|
||||||
|
317 2 -22.67434567 -22.620568 0.02688883674 8.42211374e-16 0 2.844946501e-16
|
||||||
|
318 2 4.04311049 4.096885 0.02688725502 1.697721462e-14 0 5.111651843e-15
|
||||||
|
319 2 56.2105911 56.26276 0.02608445186 2.167345189e-13 0 8.162180947e-14
|
||||||
|
320 2 -22.55797904 -22.585113 0.01356697915 1.62710774e-15 0 5.666763355e-16
|
||||||
|
321 2 -21.75972417 -21.795501 0.0178884163 1.403784713e-15 0 3.978299172e-16
|
||||||
|
322 2 33.30678917 33.110078 0.09835558332 4.389819223e-14 0 1.229051583e-14
|
||||||
|
323 2 -20.82125169 -20.885998 0.0323731563 1.078546098e-15 0 2.960594732e-16
|
||||||
|
324 2 -23.55239721 -23.601336 0.02446939304 1.098352585e-15 0 3.53350523e-16
|
||||||
|
325 2 -23.17147126 -23.207313 0.01792086946 1.690886327e-15 0 6.164070796e-16
|
||||||
|
326 2 -19.78146338 -19.898089 0.05831281177 3.071791199e-15 0 1.188863822e-15
|
||||||
|
327 2 -23.45038238 -23.405474 0.02245418985 1.35097431e-15 0 4.949744318e-16
|
||||||
|
328 2 -4.653232293 -4.781324 0.06404585371 8.217105136e-15 0 2.951342874e-15
|
||||||
|
329 2 -18.67517238 -18.864936 0.09488180756 5.14040454e-16 0 1.896631e-16
|
||||||
|
330 2 -17.53439276 -17.813086 0.1393466189 6.912475817e-16 0 2.521131452e-16
|
||||||
|
331 2 -11.04889659 -11.197201 0.07415220345 1.082601284e-14 0 4.046820749e-15
|
||||||
|
332 2 -23.68489671 -23.696705 0.00590414498 1.843452652e-15 0 5.315481851e-16
|
||||||
|
# Volume_FCC.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
333 4 -19.13390887 -19.075994 0.01447871809 1.517335469e-14 0 3.900232098e-15
|
||||||
|
334 4 -35.26038882 -34.873619 0.0966924543 3.754176171e-16 0 8.829019691e-17
|
||||||
|
335 4 -43.93272346 -43.950003 0.004319884817 1.957527644e-15 0 4.836987292e-16
|
||||||
|
336 4 -41.03733831 -40.991909 0.01135732773 2.229474894e-15 0 5.093220406e-16
|
||||||
|
337 4 -43.4228254 -43.453929 0.00777589967 2.787997321e-14 0 8.011425939e-15
|
||||||
|
338 4 -42.67289278 -42.686077 0.003296054 9.84568285e-16 0 2.229119667e-16
|
||||||
|
339 4 -33.58842759 -33.224653 0.09094364633 5.773580884e-16 0 1.303933813e-16
|
||||||
|
340 4 -27.01189372 -26.862709 0.03729618105 5.151726288e-15 0 1.109453787e-15
|
||||||
|
341 4 -25.59030438 -25.519883 0.01760534598 2.863765244e-16 0 7.531591092e-17
|
||||||
|
342 4 3.441093749 3.463071 0.005494312716 2.696629063e-14 0 6.828072631e-15
|
||||||
|
343 4 -31.9073245 -31.59595 0.07784362479 8.890859753e-16 0 1.682681772e-16
|
||||||
|
344 4 -45.06068744 -45.100466 0.009944641012 1.71159984e-15 0 3.996665291e-16
|
||||||
|
345 4 -46.03981427 -46.052258 0.0031109323 1.705627547e-15 0 4.273202162e-16
|
||||||
|
346 4 -30.24326213 -30.001189 0.06051828302 8.403226845e-16 0 2.104797818e-16
|
||||||
|
347 4 -22.957351 -22.8504 0.02673775024 6.125121657e-16 0 1.416690839e-16
|
||||||
|
348 4 -9.130654755 -9.164691 0.008509061334 1.894766019e-14 0 4.742914684e-15
|
||||||
|
349 4 -24.21746226 -24.150343 0.01677981454 1.777054657e-16 0 4.452456922e-17
|
||||||
|
350 4 -46.44761241 -46.426795 0.005204351765 2.043289244e-15 0 5.31981866e-16
|
||||||
|
351 4 -28.62111495 -28.451145 0.04249248833 8.802221276e-15 0 2.537755885e-15
|
||||||
|
352 4 40.31615798 40.341566 0.006352005141 2.120221165e-14 0 5.59689556e-15
|
||||||
|
353 4 19.51151427 19.617912 0.02659943252 6.461385682e-14 0 1.647388493e-14
|
||||||
|
354 4 -27.06356399 -26.954384 0.02729499736 3.089999778e-16 0 7.849623729e-17
|
||||||
|
355 4 -46.3678929 -46.323696 0.01104922394 2.195905041e-15 0 5.105869431e-16
|
||||||
|
356 4 -45.87221055 -45.828947 0.01081588677 1.843344298e-15 0 4.174901166e-16
|
||||||
|
357 4 -38.47076405 -38.16029 0.0776185126 2.683812325e-15 0 6.998163623e-16
|
||||||
|
358 4 -33.06813795 -32.919741 0.03709923634 1.577584492e-14 0 4.412991963e-15
|
||||||
|
359 4 -41.34431995 -41.272675 0.01791123821 2.234618078e-15 0 5.98499928e-16
|
||||||
|
360 4 -39.95757678 -39.753322 0.05106369446 1.172665551e-15 0 2.900618248e-16
|
||||||
|
361 4 -37.66252943 -37.547435 0.02877360828 6.430065721e-15 0 1.652468671e-15
|
||||||
|
362 4 -36.89659259 -36.52595 0.09266064636 3.213653781e-15 0 8.769027171e-16
|
||||||
|
363 4 -45.03250721 -45.016087 0.004105053074 1.112789617e-15 0 2.434395278e-16
|
||||||
20
examples/PACKAGES/pod/Ta/Ta_training_errors.pod
Normal file
20
examples/PACKAGES/pod/Ta/Ta_training_errors.pod
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650
|
||||||
|
Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191
|
||||||
|
Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800
|
||||||
|
Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013
|
||||||
|
Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207
|
||||||
|
GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819
|
||||||
|
GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090
|
||||||
|
Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847
|
||||||
|
Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623
|
||||||
|
Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000
|
||||||
|
Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000
|
||||||
|
Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
All files 363 4224 0.012917 0.025797 0.122473 0.260052
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
**************** End of Error Analysis for the Training Data Set ****************
|
||||||
594
examples/PACKAGES/pod/Ta/XYZ/Displaced_A15.xyz
Normal file
594
examples/PACKAGES/pod/Ta/XYZ/Displaced_A15.xyz
Normal file
@ -0,0 +1,594 @@
|
|||||||
|
64
|
||||||
|
Lattice="10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.220443 stress="23963.03 -518.08 331.99 -518.08 26158.899999999998 289.93 331.99 289.93 26014.94"
|
||||||
|
Ta 10.54497 10.54551 10.5956 0.738379 0.48581 0.018519
|
||||||
|
Ta 2.6058 2.59577 2.66276 0.983004 0.695353 -0.423917
|
||||||
|
Ta 1.29338 2.62737 0.06659 0.967488 0.116743 -0.589823
|
||||||
|
Ta 3.97859 2.60074 0.05226 -0.084389 0.137046 -0.423367
|
||||||
|
Ta 0.06826 1.26322 2.67108 -0.470328 1.296441 -0.423078
|
||||||
|
Ta 0.03489 4.006 2.58088 -0.263493 -1.182047 0.521328
|
||||||
|
Ta 2.60404 0.03209 1.27573 0.332524 -0.382338 0.466834
|
||||||
|
Ta 2.61384 0.03978 4.00017 0.19652 -0.552756 -0.617059
|
||||||
|
Ta 5.26731 10.53909 0.0525 0.340753 0.932737 -1.082711
|
||||||
|
Ta 8.00375 2.64902 2.69207 -0.352834 -0.034069 -0.546853
|
||||||
|
Ta 6.64426 2.6613 10.54 0.209447 -0.170553 0.255905
|
||||||
|
Ta 9.33824 2.64457 0.03106 -1.248523 0.1324 -0.277314
|
||||||
|
Ta 5.3522 1.2665 2.5671 -0.296298 1.327488 0.591352
|
||||||
|
Ta 5.27655 4.04903 2.65011 0.225842 -1.705193 -0.220596
|
||||||
|
Ta 7.9997 10.54384 1.3323 -0.602859 0.598417 0.360383
|
||||||
|
Ta 7.97961 10.59814 4.02363 -0.487819 0.018537 -0.681676
|
||||||
|
Ta 0.07703 5.36114 0.02699 -0.850702 -0.481463 -0.618219
|
||||||
|
Ta 2.6646 7.93725 2.60955 -0.375888 0.3131 0.609637
|
||||||
|
Ta 1.40379 7.96668 10.52251 -1.425719 -0.081346 0.714056
|
||||||
|
Ta 3.99035 7.99423 10.59771 -0.152265 -0.539619 0.318009
|
||||||
|
Ta 0.04355 6.56889 2.62727 -0.178473 1.482119 0.427439
|
||||||
|
Ta 0.00703 9.28757 2.68364 0.269104 -1.208309 -0.327712
|
||||||
|
Ta 2.56957 5.34141 1.33893 0.850349 -0.517951 0.275559
|
||||||
|
Ta 2.72447 5.25375 4.04037 -0.588363 0.226576 -0.96233
|
||||||
|
Ta 10.53684 10.5759 5.2221 0.629328 0.101208 1.170955
|
||||||
|
Ta 2.66913 2.7096 7.94723 0.175608 -0.725726 0.018084
|
||||||
|
Ta 1.35438 2.68364 5.23358 -0.672848 -0.376194 0.690747
|
||||||
|
Ta 3.92914 2.57652 5.21831 1.314233 0.49323 0.453261
|
||||||
|
Ta 0.08152 1.31737 7.90103 -0.403463 -0.248525 0.230807
|
||||||
|
Ta 0.01596 3.94268 7.99393 -0.081478 0.863863 -0.071733
|
||||||
|
Ta 2.6785 10.52779 6.63557 -0.387653 0.744336 -0.69563
|
||||||
|
Ta 2.57563 10.5398 9.20066 0.204661 1.016501 1.272453
|
||||||
|
Ta 5.28026 5.2908 10.53874 0.210489 -0.369673 0.610136
|
||||||
|
Ta 8.02116 8.00301 2.56791 -0.618631 -0.801014 1.16881
|
||||||
|
Ta 6.56126 7.9104 0.04457 1.247918 -0.045758 -0.325354
|
||||||
|
Ta 9.26485 7.95508 10.58594 0.342738 -0.215167 -0.069832
|
||||||
|
Ta 5.26103 6.62842 2.63265 0.441032 0.314676 -0.03073
|
||||||
|
Ta 5.28955 9.23968 2.5673 0.215784 0.14419 0.976532
|
||||||
|
Ta 8.00221 5.33276 1.34132 -0.277749 -0.258368 -0.418189
|
||||||
|
Ta 7.91864 5.28423 3.97891 0.132647 0.303744 -0.143621
|
||||||
|
Ta 5.27037 0.01177 5.31967 0.293403 0.10204 -0.586267
|
||||||
|
Ta 7.97577 2.58846 7.90284 -0.0766 0.318418 0.741565
|
||||||
|
Ta 6.67111 2.70945 5.31433 -1.193866 -0.235149 -0.180348
|
||||||
|
Ta 9.29025 2.58105 5.29066 0.286858 0.294859 0.204099
|
||||||
|
Ta 5.2532 1.26795 7.91799 0.289819 0.925706 0.429944
|
||||||
|
Ta 5.32703 4.04747 7.87622 0.177769 -1.251772 0.201923
|
||||||
|
Ta 7.8991 10.56576 6.68405 0.011121 0.010154 -0.513286
|
||||||
|
Ta 8.01539 10.54873 9.32177 -0.770371 0.244167 -0.539961
|
||||||
|
Ta 10.59055 5.23373 5.29112 -0.122463 0.783939 0.309844
|
||||||
|
Ta 2.7178 8.02017 8.01996 -0.833015 -1.143659 -1.244648
|
||||||
|
Ta 1.28755 7.95382 5.35947 0.318174 -0.327947 -0.137883
|
||||||
|
Ta 3.98149 8.00712 5.27935 -0.672169 -0.306686 0.158866
|
||||||
|
Ta 0.04771 6.7013 8.02541 0.000928 -1.568952 -0.556323
|
||||||
|
Ta 10.53454 9.27538 7.94586 0.490919 0.513788 -0.187133
|
||||||
|
Ta 2.60384 5.37826 6.65237 0.107427 -0.010953 -0.135414
|
||||||
|
Ta 2.65026 5.25782 9.27591 0.0403 0.521312 0.035425
|
||||||
|
Ta 5.30975 5.33548 5.25863 -0.196083 -0.020488 0.519869
|
||||||
|
Ta 7.98152 7.93147 7.94727 -0.52423 -0.25306 0.358801
|
||||||
|
Ta 6.58336 7.99956 5.3353 0.546995 -0.296434 -0.355434
|
||||||
|
Ta 9.20518 8.00165 5.34211 0.753656 -0.424927 -0.364529
|
||||||
|
Ta 5.28813 6.67781 8.01704 0.382562 -1.149823 -0.614214
|
||||||
|
Ta 5.2968 9.20687 7.96818 0.395589 1.452637 -0.053896
|
||||||
|
Ta 7.90382 5.25794 6.62358 0.295654 0.152651 -0.023568
|
||||||
|
Ta 8.00072 5.28621 9.26356 -0.210447 -0.178269 0.331507
|
||||||
|
64
|
||||||
|
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-753.865255 stress="25885.719999999998 -817.02 -36.62 -817.02 23024.370000000003 -107.14 -36.62 -107.14 29257.940000000002"
|
||||||
|
Ta 0.04908 0.00115 10.57826 -0.437757 -0.090743 0.15803
|
||||||
|
Ta 2.61654 2.71455 2.72901 0.449605 -0.435267 -0.828991
|
||||||
|
Ta 1.39595 2.61446 10.52477 -2.072616 -0.051825 0.877711
|
||||||
|
Ta 3.90381 2.6756 0.06766 2.144694 -0.090086 0.075882
|
||||||
|
Ta 0.05742 1.31249 2.58872 -0.607352 0.532786 0.378598
|
||||||
|
Ta 0.05697 4.05163 2.67585 -0.777264 -1.885963 -0.048956
|
||||||
|
Ta 2.58852 10.55529 1.39238 0.39704 0.642203 -1.068312
|
||||||
|
Ta 2.6599 0.00552 4.01733 0.064098 0.179003 -0.177005
|
||||||
|
Ta 5.26427 10.58342 10.56227 -0.033574 0.346172 0.680676
|
||||||
|
Ta 7.89236 2.6016 2.71779 0.82825 0.497825 -0.656618
|
||||||
|
Ta 6.6321 2.63976 10.53024 -0.906833 -0.010611 0.365963
|
||||||
|
Ta 9.21243 2.59505 0.06665 1.376958 0.080901 -0.441221
|
||||||
|
Ta 5.30011 1.36599 2.71012 -0.451121 -0.806818 -0.284864
|
||||||
|
Ta 5.34341 4.00547 2.68181 -0.579497 -0.053233 -0.287661
|
||||||
|
Ta 8.03029 10.56076 1.30843 -0.336212 0.217222 0.347111
|
||||||
|
Ta 7.92561 0.06228 3.97753 0.289092 -0.611239 0.468926
|
||||||
|
Ta 0.03512 5.22736 0.04735 -0.453067 0.31946 -0.683277
|
||||||
|
Ta 2.66581 7.98939 2.66641 -0.662165 -0.149468 -0.087742
|
||||||
|
Ta 1.29579 7.92632 10.58792 0.533672 -0.070014 0.096584
|
||||||
|
Ta 3.93283 7.88849 0.0809 -0.020345 0.48243 -0.397113
|
||||||
|
Ta 10.5959 6.57196 2.63734 -0.21413 1.634343 -0.170283
|
||||||
|
Ta 10.56437 9.25635 2.72679 0.039077 -0.10791 -0.719333
|
||||||
|
Ta 2.72037 5.31366 1.24606 -0.29128 0.032642 2.069655
|
||||||
|
Ta 2.69611 5.37769 3.9661 0.124193 -0.201649 -0.71097
|
||||||
|
Ta 0.07372 10.52817 5.29093 -0.789865 0.878036 0.020208
|
||||||
|
Ta 2.61857 2.70351 8.02211 0.56874 -0.164877 -0.950145
|
||||||
|
Ta 1.31355 2.72095 5.3785 -0.076491 -0.288 -0.243411
|
||||||
|
Ta 3.89644 2.57087 5.2537 1.240837 0.47266 0.656808
|
||||||
|
Ta 10.58888 1.30214 7.86943 0.255233 0.272119 0.455833
|
||||||
|
Ta 0.04887 4.01408 7.90126 -0.289007 -0.346757 0.12366
|
||||||
|
Ta 2.72928 0.06945 6.66193 -0.685761 -0.244829 -0.502888
|
||||||
|
Ta 2.58101 0.04872 9.23137 0.339459 -0.233213 1.335765
|
||||||
|
Ta 5.34108 5.36912 0.05283 -0.013471 -0.867347 -0.774099
|
||||||
|
Ta 7.88186 7.9551 2.72317 0.734048 0.105961 -1.272735
|
||||||
|
Ta 6.55598 7.99717 10.53185 1.370203 -0.182535 0.648941
|
||||||
|
Ta 9.31791 7.96193 0.00269 -1.127055 -0.301221 0.303103
|
||||||
|
Ta 5.24453 6.70165 2.62389 0.229886 -1.204827 0.172016
|
||||||
|
Ta 5.32205 9.27675 2.72023 -0.32778 1.003783 -0.614408
|
||||||
|
Ta 7.86861 5.30945 1.31803 0.764624 -0.183537 -0.038771
|
||||||
|
Ta 7.92333 5.29865 3.91698 0.625441 0.03111 0.856974
|
||||||
|
Ta 5.25271 10.51825 5.34383 0.561912 0.756882 -0.236387
|
||||||
|
Ta 8.0222 2.60801 7.87152 -0.458387 0.66717 1.04408
|
||||||
|
Ta 6.60212 2.59356 5.37931 0.070225 0.10084 -0.482484
|
||||||
|
Ta 9.30602 2.68963 5.26783 -0.344876 -0.18676 -0.015312
|
||||||
|
Ta 5.34458 1.3199 7.96406 -0.207209 0.12974 -0.023385
|
||||||
|
Ta 5.27345 3.97769 7.88365 0.225407 0.210336 0.49958
|
||||||
|
Ta 7.90209 0.06243 6.6921 0.296301 -0.597326 -1.321812
|
||||||
|
Ta 7.9791 10.56722 9.28911 -0.274024 0.193096 0.130562
|
||||||
|
Ta 0.08155 5.37803 5.24262 -1.153238 -0.394578 0.405264
|
||||||
|
Ta 2.69772 8.006 7.99419 -0.445287 -0.699603 -0.114074
|
||||||
|
Ta 1.38725 7.96453 5.37281 -1.117986 -0.159911 -0.252436
|
||||||
|
Ta 3.9138 7.92522 5.25427 1.483723 -0.15328 0.336593
|
||||||
|
Ta 10.54558 6.64409 7.90011 0.381189 -0.437364 0.391497
|
||||||
|
Ta 0.0414 9.23222 7.94529 -0.069632 0.550601 0.135542
|
||||||
|
Ta 2.6176 5.26509 6.55154 0.497368 0.356473 1.817883
|
||||||
|
Ta 2.67779 5.27183 9.34564 -0.09738 0.356697 -2.092389
|
||||||
|
Ta 5.37167 5.22358 5.28383 -1.082933 0.58337 0.189313
|
||||||
|
Ta 7.97831 7.95033 7.98746 -0.334998 -0.148464 -0.752988
|
||||||
|
Ta 6.58772 7.97118 5.22845 0.250508 -0.279802 0.963668
|
||||||
|
Ta 9.29703 7.96398 5.22074 -0.269342 -0.065478 0.796032
|
||||||
|
Ta 5.35894 6.66603 8.02645 -0.160453 -0.945482 -0.543903
|
||||||
|
Ta 5.25491 9.2658 7.91135 0.540075 0.33829 0.275545
|
||||||
|
Ta 7.86723 5.29649 6.61035 0.852005 0.19428 0.109663
|
||||||
|
Ta 8.01927 5.21862 9.29005 -0.365475 0.483588 -0.393695
|
||||||
|
64
|
||||||
|
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.0221 stress="26594.42 1368.85 19.48 1368.85 26417.43 -1442.27 19.48 -1442.27 23937.75"
|
||||||
|
Ta 10.59872 10.5966 0.05505 -0.231571 0.031614 -0.560153
|
||||||
|
Ta 2.72054 2.66769 2.56793 -0.779697 -0.12909 0.784258
|
||||||
|
Ta 1.2783 2.60895 0.03547 0.744629 0.548126 -0.214124
|
||||||
|
Ta 3.95508 2.65628 10.5551 -0.165396 0.001128 0.026529
|
||||||
|
Ta 0.03293 1.39934 2.6967 0.072305 -0.873594 -0.208971
|
||||||
|
Ta 10.5651 4.05678 2.65596 0.527021 -1.331302 0.031311
|
||||||
|
Ta 2.60171 10.52714 1.285 0.350354 0.537482 0.600499
|
||||||
|
Ta 2.68709 10.58122 3.91851 -0.372039 0.361715 0.809071
|
||||||
|
Ta 5.31795 0.08026 0.03906 -0.106989 -0.635521 -0.720814
|
||||||
|
Ta 8.02486 2.64122 2.59891 -0.739467 0.359337 0.641206
|
||||||
|
Ta 6.60369 2.73118 0.06843 0.678906 -0.310297 -0.697991
|
||||||
|
Ta 9.30745 2.57138 10.58055 -1.01243 0.693756 -0.108245
|
||||||
|
Ta 5.35248 1.38217 2.58572 -0.13929 -0.071214 0.685498
|
||||||
|
Ta 5.27678 4.05493 2.58839 0.361124 -1.418968 0.248615
|
||||||
|
Ta 7.97704 10.56983 1.33943 -0.226745 0.137547 0.385956
|
||||||
|
Ta 7.9205 10.58925 4.02197 -0.097537 0.228845 -1.559747
|
||||||
|
Ta 10.58688 5.37691 0.04598 -0.241278 -0.869238 -0.792618
|
||||||
|
Ta 2.56928 7.98994 2.68334 0.744667 -0.548988 -0.270704
|
||||||
|
Ta 1.26784 7.95054 0.01116 0.281468 0.07337 -0.236417
|
||||||
|
Ta 3.9146 8.01616 10.55414 0.995063 -0.220303 0.353326
|
||||||
|
Ta 10.54844 6.60413 2.59023 0.147364 1.01708 0.40752
|
||||||
|
Ta 10.5757 9.25815 2.63489 -0.140904 0.492732 0.101556
|
||||||
|
Ta 2.66105 5.2801 1.30191 -0.364702 0.402682 -0.011419
|
||||||
|
Ta 2.6432 5.35885 3.92681 -0.227023 -0.472196 0.151009
|
||||||
|
Ta 10.53608 10.55781 5.26416 1.288203 0.545609 0.251638
|
||||||
|
Ta 2.60772 2.73015 7.98088 0.261788 -1.092199 -0.8427
|
||||||
|
Ta 1.24268 2.58441 5.28609 1.180704 0.409883 0.0645
|
||||||
|
Ta 3.99146 2.5757 5.25407 -0.757243 0.334145 0.121851
|
||||||
|
Ta 10.51746 1.40756 8.00795 0.326733 -1.91194 -0.281886
|
||||||
|
Ta 0.00974 3.9413 7.96949 -0.442991 1.619821 -0.172523
|
||||||
|
Ta 2.7025 10.58938 6.62226 -0.427598 0.249852 0.029935
|
||||||
|
Ta 2.67552 0.00093 9.32012 -0.030321 0.09604 -1.176661
|
||||||
|
Ta 5.21931 5.28624 10.52268 0.567659 0.751713 1.05061
|
||||||
|
Ta 7.92372 7.92335 2.69137 -0.276611 0.573618 -0.487148
|
||||||
|
Ta 6.67129 7.91947 0.00781 -1.67251 0.193902 0.064344
|
||||||
|
Ta 9.22152 8.02659 0.00287 0.769306 -0.25307 0.030428
|
||||||
|
Ta 5.33288 6.56827 2.67559 -0.356132 1.879818 -0.275818
|
||||||
|
Ta 5.21843 9.3313 2.61368 0.313957 -1.184708 0.134729
|
||||||
|
Ta 7.93465 5.34206 1.38987 -0.27093 -0.232294 -1.254009
|
||||||
|
Ta 7.94771 5.35777 3.99603 -0.441572 -0.509412 0.402878
|
||||||
|
Ta 5.28258 10.54181 5.27443 0.165589 0.546578 -0.181307
|
||||||
|
Ta 7.87019 2.58685 7.88448 0.864444 0.720171 0.90474
|
||||||
|
Ta 6.61351 2.69961 5.33299 -0.298459 -0.117041 -0.655843
|
||||||
|
Ta 9.20963 2.61413 5.29428 0.646321 0.352518 0.003302
|
||||||
|
Ta 5.381 1.3824 7.94181 -1.162347 -0.755975 0.017657
|
||||||
|
Ta 5.28467 4.01816 7.99502 0.024319 -0.640279 -0.524219
|
||||||
|
Ta 8.00243 10.5584 6.55969 -0.64714 0.462493 1.495007
|
||||||
|
Ta 7.92724 0.03497 9.30326 0.221614 -0.134477 -0.661187
|
||||||
|
Ta 10.55391 5.32768 5.23195 0.476568 -0.381016 0.980462
|
||||||
|
Ta 2.64406 7.95567 7.93345 0.001297 0.120229 0.191712
|
||||||
|
Ta 1.2986 7.9027 5.33624 0.708615 0.289977 -0.158132
|
||||||
|
Ta 4.04604 7.87659 5.36207 -1.974177 0.710669 -0.438506
|
||||||
|
Ta 0.04337 6.69689 8.01066 -0.426712 -1.619512 -0.55647
|
||||||
|
Ta 10.54014 9.26136 7.89857 0.447195 1.282555 0.234867
|
||||||
|
Ta 2.68344 5.29148 6.55058 -0.713159 0.045261 0.661323
|
||||||
|
Ta 2.61535 5.26646 9.22004 -0.124682 0.621019 0.504493
|
||||||
|
Ta 5.22677 5.33996 5.32711 1.047955 -1.01859 -0.083156
|
||||||
|
Ta 7.93781 8.02504 7.94133 -0.089305 -0.92943 0.174588
|
||||||
|
Ta 6.58943 7.89688 5.28857 1.109411 0.43459 0.232028
|
||||||
|
Ta 9.26138 8.02661 5.25779 -0.279333 -0.594174 0.435718
|
||||||
|
Ta 5.27411 6.62462 8.02195 0.25952 0.675178 -0.659935
|
||||||
|
Ta 5.30985 9.30627 7.88256 -0.174466 -0.148032 0.732729
|
||||||
|
Ta 7.99384 5.30652 6.67382 -0.405756 0.105152 -0.448951
|
||||||
|
Ta 7.89346 5.23521 9.29012 0.232414 0.496659 0.293761
|
||||||
|
64
|
||||||
|
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.279613 stress="23907.050000000003 444.79 -765.15 444.79 24515.940000000002 375.59 -765.15 375.59 27487.829999999998"
|
||||||
|
Ta 0.00046 10.54735 10.58932 0.114704 0.911029 0.002417
|
||||||
|
Ta 2.73129 2.71027 2.64805 -1.312269 -0.768934 0.192601
|
||||||
|
Ta 1.30416 2.70676 0.05081 -0.549542 -0.385376 -0.090451
|
||||||
|
Ta 3.9224 2.56802 0.05914 1.338111 0.432571 -0.522326
|
||||||
|
Ta 10.52754 1.32714 2.64946 0.526452 0.497736 0.118023
|
||||||
|
Ta 10.58917 3.98207 2.62548 0.027974 -0.098405 0.015828
|
||||||
|
Ta 2.64792 0.02452 1.38081 -0.204416 -0.141407 -1.100083
|
||||||
|
Ta 2.59488 0.05512 3.95199 0.552837 -0.178236 0.473214
|
||||||
|
Ta 5.22138 10.52799 0.03746 0.576453 0.970244 -0.579639
|
||||||
|
Ta 7.88634 2.63138 2.61996 0.902337 0.559648 1.080475
|
||||||
|
Ta 6.69452 2.7219 0.06773 -2.02583 -0.335157 -0.878841
|
||||||
|
Ta 9.21373 2.71014 0.05862 1.514389 -0.315085 -0.524943
|
||||||
|
Ta 5.3281 1.39418 2.60417 -0.26237 -1.230172 0.420769
|
||||||
|
Ta 5.2637 3.95414 2.69271 0.464892 1.262082 -0.270578
|
||||||
|
Ta 7.90795 0.06254 1.39383 0.167236 -0.202524 -1.058609
|
||||||
|
Ta 7.94511 10.51799 3.98105 0.185425 0.426977 0.087026
|
||||||
|
Ta 10.57577 5.37732 10.54307 0.605017 -0.422613 0.786988
|
||||||
|
Ta 2.70528 7.92008 2.71672 -0.16284 0.53844 -0.654288
|
||||||
|
Ta 1.40108 7.96156 10.56262 -1.21314 -0.180661 0.475699
|
||||||
|
Ta 3.94259 7.88815 10.51865 0.693466 0.102031 0.668128
|
||||||
|
Ta 0.05295 6.61799 2.66959 -0.152823 0.384734 -0.111952
|
||||||
|
Ta 0.0041 9.32626 2.60831 0.291126 -0.868362 0.393931
|
||||||
|
Ta 2.66819 5.248 1.34131 -0.179205 0.374746 -1.338983
|
||||||
|
Ta 2.57134 5.28818 3.89302 0.254849 0.332843 1.641299
|
||||||
|
Ta 0.08271 0.0036 5.29844 -1.048937 -0.101097 -0.319135
|
||||||
|
Ta 2.56753 2.70781 8.0214 1.017266 -0.740171 -0.566662
|
||||||
|
Ta 1.30891 2.64281 5.34837 0.403908 0.226225 -0.301649
|
||||||
|
Ta 3.96187 2.73119 5.27973 0.36121 -0.332647 0.382172
|
||||||
|
Ta 1e-05 1.31854 7.9193 -0.134684 -0.420557 0.336931
|
||||||
|
Ta 10.58062 3.94546 7.96883 0.091943 0.393742 -0.089206
|
||||||
|
Ta 2.60743 10.5971 6.59487 0.481207 0.365851 0.394927
|
||||||
|
Ta 2.59982 0.05852 9.25312 0.155387 -0.327875 0.594672
|
||||||
|
Ta 5.343 5.33735 10.58109 -0.354201 -0.481611 0.070778
|
||||||
|
Ta 8.0183 7.97031 2.57959 -0.638975 -0.537484 0.627877
|
||||||
|
Ta 6.56415 8.01596 10.54595 1.046228 -0.215805 0.200416
|
||||||
|
Ta 9.3142 8.00708 0.07335 -0.389686 -0.132571 -0.908238
|
||||||
|
Ta 5.28371 6.62455 2.60926 0.349202 0.295946 0.196375
|
||||||
|
Ta 5.365 9.35513 2.65232 -0.276908 -1.072093 0.33487
|
||||||
|
Ta 7.99421 5.27285 1.26512 -0.338816 0.417402 0.989409
|
||||||
|
Ta 7.93677 5.32858 3.96514 -0.064889 -0.126317 0.026895
|
||||||
|
Ta 5.29831 0.06384 5.34991 -0.237157 -0.294846 -0.502816
|
||||||
|
Ta 7.98101 2.63404 7.9256 -0.201557 -0.256297 0.618786
|
||||||
|
Ta 6.68687 2.58375 5.27465 -0.880538 0.491034 0.225753
|
||||||
|
Ta 9.31724 2.59345 5.36746 -0.514197 0.139552 -0.594594
|
||||||
|
Ta 5.30469 1.39236 7.90055 -0.241299 -1.127636 0.542064
|
||||||
|
Ta 5.36637 3.96474 7.94588 -0.457508 0.623304 -0.045721
|
||||||
|
Ta 7.96852 10.54416 6.59542 0.045419 0.456297 0.883036
|
||||||
|
Ta 8.01553 0.03504 9.33832 -0.703646 -0.11872 -0.79377
|
||||||
|
Ta 10.53751 5.2766 5.33019 0.186467 0.354842 -0.464356
|
||||||
|
Ta 2.67185 7.99879 7.94992 -0.462825 -0.70472 -0.660751
|
||||||
|
Ta 1.32425 7.97625 5.27971 -0.162279 -0.301471 0.211964
|
||||||
|
Ta 3.99685 7.99185 5.33585 0.128267 -0.133747 -0.138891
|
||||||
|
Ta 0.00789 6.57979 7.98241 0.224508 0.703879 -0.465686
|
||||||
|
Ta 10.56258 9.24146 7.92821 0.298346 0.405066 0.164699
|
||||||
|
Ta 2.62183 5.25654 6.57113 0.142704 0.580891 0.073062
|
||||||
|
Ta 2.62673 5.24695 9.20881 0.295489 0.626384 1.099379
|
||||||
|
Ta 5.2818 5.28462 5.32566 0.254473 0.449594 -0.359163
|
||||||
|
Ta 7.95127 7.97098 7.89566 -0.109482 -0.099213 1.128432
|
||||||
|
Ta 6.69889 8.00506 5.30113 -1.722141 -0.416627 -0.484246
|
||||||
|
Ta 9.22006 8.02217 5.33119 1.590079 -0.664694 -0.530738
|
||||||
|
Ta 5.3507 6.64908 7.93434 -0.272774 -0.59058 -0.047159
|
||||||
|
Ta 5.22906 9.26778 7.99824 0.577132 0.931079 -0.408552
|
||||||
|
Ta 7.96263 5.26515 6.66322 -0.184291 0.081851 -0.89845
|
||||||
|
Ta 8.00683 5.33642 9.24793 -0.405275 -0.01231 0.25158
|
||||||
|
64
|
||||||
|
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-753.777209 stress="31083.73 984.91 488.79 984.91 26853.05 -530.71 488.79 -530.71 21811.85"
|
||||||
|
Ta 0.03525 10.52946 0.01429 -0.625379 0.911584 -0.075876
|
||||||
|
Ta 2.67988 2.6352 2.61064 -0.661 -0.104938 -0.074584
|
||||||
|
Ta 1.30583 2.57403 10.55611 0.849169 0.350685 0.363742
|
||||||
|
Ta 4.00357 2.65046 10.56488 -0.371611 0.087052 0.454216
|
||||||
|
Ta 10.52633 1.38198 2.61375 0.406758 -1.451427 0.208757
|
||||||
|
Ta 10.54339 3.93177 2.72703 0.391892 1.412298 -0.627514
|
||||||
|
Ta 2.58523 10.55385 1.26507 0.409709 0.248799 1.81949
|
||||||
|
Ta 2.68419 10.52194 4.02925 -0.316157 0.395146 -0.68287
|
||||||
|
Ta 5.29632 0.02098 0.06019 0.094853 -0.22889 -0.089408
|
||||||
|
Ta 7.9287 2.71315 2.57282 -0.40564 -1.092393 0.813413
|
||||||
|
Ta 6.67221 2.56974 0.00085 -0.173428 0.384871 -0.232145
|
||||||
|
Ta 9.35654 2.72035 0.02716 -1.448984 -0.868833 -0.407862
|
||||||
|
Ta 5.28199 1.31545 2.71612 0.152676 -0.534988 -0.278452
|
||||||
|
Ta 5.26218 3.92161 2.73258 0.236803 1.45327 -0.477397
|
||||||
|
Ta 7.88956 10.53727 1.30155 0.542005 0.588247 1.124571
|
||||||
|
Ta 7.90476 0.00491 4.03502 0.380439 0.303044 -0.981143
|
||||||
|
Ta 0.01924 5.23985 0.02933 -0.216606 0.960671 0.012022
|
||||||
|
Ta 2.63713 7.91332 2.57939 0.523618 0.457949 1.047743
|
||||||
|
Ta 1.37591 7.98252 0.01161 -1.00541 -0.53207 -0.247965
|
||||||
|
Ta 3.99074 7.99253 0.04105 0.630076 -0.445038 -0.609834
|
||||||
|
Ta 0.06165 6.69839 2.59091 -0.637693 -1.500703 0.322027
|
||||||
|
Ta 0.07693 9.27396 2.65088 -0.570248 0.946341 0.238964
|
||||||
|
Ta 2.59233 5.37207 1.32243 0.660887 -0.556262 -0.409585
|
||||||
|
Ta 2.576 5.32148 3.95475 0.669967 -0.454444 -0.141432
|
||||||
|
Ta 10.57478 0.07838 5.30752 0.449309 -0.650528 0.069289
|
||||||
|
Ta 2.68594 2.63787 8.02554 -0.925537 0.246259 -1.307471
|
||||||
|
Ta 1.24534 2.6968 5.22637 0.880334 -0.170862 0.583158
|
||||||
|
Ta 3.93645 2.66917 5.2391 0.126178 -0.08166 0.623252
|
||||||
|
Ta 10.54417 1.38182 8.01183 0.881527 -1.210399 -0.267108
|
||||||
|
Ta 0.00692 3.97458 7.93648 0.063896 0.736295 0.030003
|
||||||
|
Ta 2.65183 10.59292 6.70102 -0.082168 0.001127 -0.769984
|
||||||
|
Ta 2.70713 0.0237 9.32486 -0.216517 -0.079276 -0.963173
|
||||||
|
Ta 5.32479 5.24418 0.01275 -0.313338 0.484215 0.061675
|
||||||
|
Ta 7.97361 7.99989 2.66237 0.19173 -0.45925 0.057363
|
||||||
|
Ta 6.68168 8.00545 10.53048 -1.274863 -0.575919 0.727629
|
||||||
|
Ta 9.25988 8.00096 10.54122 0.923261 -0.776426 0.71368
|
||||||
|
Ta 5.36822 6.70209 2.70369 -0.41461 -1.998428 -0.32579
|
||||||
|
Ta 5.22169 9.20816 2.62305 0.467098 1.708569 0.377559
|
||||||
|
Ta 7.90622 5.28573 1.40537 0.361428 0.577965 -1.113915
|
||||||
|
Ta 7.91678 5.27023 4.0071 0.348505 0.46978 0.347783
|
||||||
|
Ta 5.35908 0.08115 5.27632 -0.722672 -0.863673 0.500885
|
||||||
|
Ta 8.00681 2.60911 7.87611 -0.950848 0.649728 1.17634
|
||||||
|
Ta 6.63107 2.65234 5.3649 -0.782252 0.346241 -0.630632
|
||||||
|
Ta 9.21464 2.71799 5.26365 0.65968 -0.244425 -0.123044
|
||||||
|
Ta 5.22432 1.25125 8.02611 0.739331 1.510791 -0.273571
|
||||||
|
Ta 5.22168 3.92029 7.91312 0.722496 0.766488 0.226631
|
||||||
|
Ta 8.01588 0.04144 6.68445 -0.372854 -0.445221 -0.493611
|
||||||
|
Ta 7.96204 10.55369 9.32548 -0.03274 0.375548 -0.623519
|
||||||
|
Ta 0.01039 5.30368 5.2336 -0.715394 0.046629 0.901905
|
||||||
|
Ta 2.5862 7.96502 7.96459 0.830832 -0.094714 -0.350325
|
||||||
|
Ta 1.28578 7.88946 5.26227 1.126795 0.658952 0.004566
|
||||||
|
Ta 3.96511 7.98863 5.30323 -0.273909 0.013132 -0.023712
|
||||||
|
Ta 0.00505 6.67243 8.01234 -0.065254 -1.564213 -0.39785
|
||||||
|
Ta 10.5258 9.23159 7.95484 0.714286 1.608236 -0.153688
|
||||||
|
Ta 2.60834 5.24378 6.55963 0.476601 0.174876 0.899274
|
||||||
|
Ta 2.60865 5.35101 9.24068 0.460063 -0.232332 0.21727
|
||||||
|
Ta 5.34566 5.33553 5.26912 -1.0005 -0.062573 0.768202
|
||||||
|
Ta 8.01116 7.98477 7.98864 -0.941009 -0.538031 -0.670857
|
||||||
|
Ta 6.61332 7.98663 5.33587 0.694566 -0.00045 -0.06064
|
||||||
|
Ta 9.34421 7.88519 5.33887 -1.50427 0.871847 -0.00909
|
||||||
|
Ta 5.30405 6.66664 7.973 -0.127756 -0.408974 -0.168376
|
||||||
|
Ta 5.3561 9.34104 7.93015 -0.198165 -1.429389 0.216524
|
||||||
|
Ta 7.87231 5.36354 6.69962 0.402284 -0.367694 -0.602329
|
||||||
|
Ta 7.98446 5.25368 9.3376 -0.122238 0.277788 -0.243182
|
||||||
|
64
|
||||||
|
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.048643 stress="27656.57 549.87 1164.0900000000001 549.87 24561.93 -1132.43 1164.0900000000001 -1132.43 25335.96"
|
||||||
|
Ta 10.58466 10.52281 10.54428 0.51911 1.030769 0.289199
|
||||||
|
Ta 2.58906 2.62515 2.58331 0.980313 0.465455 0.986329
|
||||||
|
Ta 1.33407 2.72467 0.03386 -0.636192 -0.969554 -0.333663
|
||||||
|
Ta 3.90797 2.72086 10.53991 1.707244 -0.292948 0.571866
|
||||||
|
Ta 0.07897 1.2643 2.65645 -0.600839 0.915626 -0.026383
|
||||||
|
Ta 0.02729 3.96468 2.62566 -0.026464 0.178205 0.595013
|
||||||
|
Ta 2.71828 0.03582 1.37493 -0.503659 -0.164847 -1.238234
|
||||||
|
Ta 2.71013 0.01388 3.94029 -0.26741 0.122146 0.391015
|
||||||
|
Ta 5.24382 0.05221 10.59611 0.985051 -0.524959 -0.239796
|
||||||
|
Ta 8.00676 2.68277 2.72931 -0.040705 0.112169 -1.076862
|
||||||
|
Ta 6.67012 2.581 0.05294 -0.795944 0.604015 0.013416
|
||||||
|
Ta 9.2906 2.70214 10.5277 0.106867 -0.725536 0.830297
|
||||||
|
Ta 5.31566 1.36303 2.63231 0.204579 -0.39964 0.160289
|
||||||
|
Ta 5.36545 3.97557 2.63811 -0.35758 0.374857 -0.341338
|
||||||
|
Ta 7.9635 0.07881 1.30941 -0.122693 -0.323484 0.045005
|
||||||
|
Ta 8.01171 0.06526 3.99574 -0.213713 -0.382574 -0.612077
|
||||||
|
Ta 10.5812 5.22205 0.06058 0.340369 1.238874 -0.422064
|
||||||
|
Ta 2.58751 8.02506 2.67969 0.836087 -0.974582 -0.640712
|
||||||
|
Ta 1.32816 7.92066 10.55287 0.3286 -0.149546 0.174414
|
||||||
|
Ta 3.98668 7.91992 10.56445 -0.068023 0.343984 0.387619
|
||||||
|
Ta 0.00065 6.67904 2.65936 -0.006212 -0.780593 0.078132
|
||||||
|
Ta 0.05141 9.2904 2.64974 -0.390999 -0.009998 -0.048165
|
||||||
|
Ta 2.65941 5.21716 1.36289 0.011633 0.757694 -0.318475
|
||||||
|
Ta 2.67774 5.34503 4.02694 -0.206769 -0.188612 -0.829644
|
||||||
|
Ta 0.07746 0.06322 5.35824 -0.166456 -0.826729 -0.728653
|
||||||
|
Ta 2.67942 2.71807 8.01719 -0.311027 -0.729342 -0.903137
|
||||||
|
Ta 1.37014 2.70616 5.31634 0.189855 -0.02996 -0.111687
|
||||||
|
Ta 4.04242 2.65384 5.28532 -0.699395 0.065315 0.059883
|
||||||
|
Ta 10.59566 1.39908 7.95465 0.507488 -1.93197 -0.080117
|
||||||
|
Ta 10.51853 3.8922 7.91939 1.002489 2.435127 0.268143
|
||||||
|
Ta 2.65129 0.0155 6.54214 0.056264 0.079221 1.857275
|
||||||
|
Ta 2.68757 10.53742 9.30663 -0.393454 0.179293 -0.909888
|
||||||
|
Ta 5.29366 5.33327 10.53757 0.377812 -0.518568 1.064217
|
||||||
|
Ta 7.98799 8.02663 2.73107 -0.740413 -0.111466 -0.791724
|
||||||
|
Ta 6.6836 7.95804 10.58871 -0.388073 0.234483 0.294061
|
||||||
|
Ta 9.35116 7.96667 0.00673 -1.079729 -0.437475 -0.039029
|
||||||
|
Ta 5.25103 6.63708 2.69902 0.341543 0.027342 -0.389479
|
||||||
|
Ta 5.25134 9.28648 2.56753 0.545209 0.148316 0.627297
|
||||||
|
Ta 7.99616 5.36815 1.3789 -0.304224 -0.13761 -0.04399
|
||||||
|
Ta 8.00478 5.33099 4.04177 -0.265505 0.058703 -0.773223
|
||||||
|
Ta 5.22309 0.05914 5.36259 1.064104 -0.650463 -0.956514
|
||||||
|
Ta 8.03289 2.6841 7.99696 -1.569866 -0.680329 -0.545113
|
||||||
|
Ta 6.70134 2.63641 5.29151 -0.518892 -0.054631 0.294653
|
||||||
|
Ta 9.34008 2.57975 5.27834 -0.212974 0.581599 0.407505
|
||||||
|
Ta 5.33316 1.27506 7.87414 0.002254 0.772406 0.627475
|
||||||
|
Ta 5.282 3.94794 7.95331 0.365483 0.009532 -0.297329
|
||||||
|
Ta 7.97216 0.0105 6.56218 -0.240616 0.092446 0.728274
|
||||||
|
Ta 7.98286 10.57054 9.20843 -0.453634 0.391321 0.804177
|
||||||
|
Ta 10.56331 5.32515 5.33591 0.676252 -0.554028 -0.273297
|
||||||
|
Ta 2.56725 7.87047 7.92346 0.604213 1.153472 0.121871
|
||||||
|
Ta 1.36329 7.87424 5.25876 -0.744927 0.627803 0.197684
|
||||||
|
Ta 3.93049 7.97524 5.31529 0.833261 -0.289114 0.024624
|
||||||
|
Ta 10.56491 6.65054 7.9509 0.112086 -1.05201 0.24323
|
||||||
|
Ta 10.52371 9.29522 7.88036 0.696909 0.308497 0.359001
|
||||||
|
Ta 2.71757 5.32353 6.61689 -0.32555 -0.351803 0.120067
|
||||||
|
Ta 2.58315 5.3638 9.27005 0.352622 -0.422829 0.437931
|
||||||
|
Ta 5.33722 5.23801 5.24924 0.119477 0.777101 0.795433
|
||||||
|
Ta 8.00365 8.00131 7.92453 -0.798715 -0.83498 -0.04946
|
||||||
|
Ta 6.57048 8.03185 5.31737 0.602944 -0.604804 0.027757
|
||||||
|
Ta 9.2991 7.92465 5.23581 -0.427437 0.491553 0.583332
|
||||||
|
Ta 5.29905 6.5928 8.01852 -0.005096 0.425504 -0.692783
|
||||||
|
Ta 5.2848 9.23686 8.0324 0.055915 0.11712 -0.271961
|
||||||
|
Ta 7.94377 5.22663 6.66616 -0.103255 0.624955 0.0228
|
||||||
|
Ta 8.02399 5.3012 9.33589 -0.539595 0.360082 -0.504485
|
||||||
|
64
|
||||||
|
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.317603 stress="19468.33 -58.66 -1082.3899999999999 -58.66 27430.38 -1004.03 -1082.3899999999999 -1004.03 27246.98"
|
||||||
|
Ta 10.59125 10.59066 0.01705 -0.118141 -0.145557 -0.396942
|
||||||
|
Ta 2.66355 2.56976 2.70172 0.219448 0.641719 -0.568891
|
||||||
|
Ta 1.28225 2.66379 0.00075 0.804753 -0.213095 0.055931
|
||||||
|
Ta 3.97426 2.68113 0.01584 -0.5516 -0.108225 0.097343
|
||||||
|
Ta 0.04505 1.26937 2.60223 -0.282662 0.758456 0.398993
|
||||||
|
Ta 0.00712 3.91022 2.683 -0.114677 0.106269 -0.518987
|
||||||
|
Ta 2.72684 10.52432 1.35392 -0.726917 0.472688 -0.797823
|
||||||
|
Ta 2.65771 10.58165 3.96524 -0.077037 0.011007 0.534617
|
||||||
|
Ta 5.24942 0.01366 0.0772 0.258031 -0.214153 -1.051703
|
||||||
|
Ta 7.94389 2.70276 2.58372 -0.034901 -0.786039 0.846874
|
||||||
|
Ta 6.56897 2.63238 10.53781 0.820741 0.17553 0.316927
|
||||||
|
Ta 9.25697 2.71824 0.03107 -0.141547 -0.541217 -0.295988
|
||||||
|
Ta 5.2811 1.27529 2.68805 0.271914 1.289542 0.153822
|
||||||
|
Ta 5.37617 4.03137 2.57831 -0.516957 -1.627578 0.618851
|
||||||
|
Ta 7.91828 10.57185 1.29744 0.139377 0.343182 0.085819
|
||||||
|
Ta 8.00764 10.55181 3.96506 -0.357185 0.552583 -0.126678
|
||||||
|
Ta 0.0118 5.32177 10.55352 -0.219509 -0.620513 0.913793
|
||||||
|
Ta 2.71308 7.96819 2.68219 -0.885887 -0.647834 -0.964512
|
||||||
|
Ta 1.27335 7.87586 10.56985 0.732069 0.426178 0.624024
|
||||||
|
Ta 3.92708 7.97831 10.57169 0.265397 -0.23012 0.239314
|
||||||
|
Ta 10.58762 6.54896 2.70874 0.212568 1.24841 -0.75972
|
||||||
|
Ta 0.00758 9.30089 2.66982 0.165843 -1.183907 0.012866
|
||||||
|
Ta 2.61456 5.29021 1.37992 0.244522 -0.196185 -0.940657
|
||||||
|
Ta 2.62758 5.2723 4.00316 0.333512 0.04522 -0.140777
|
||||||
|
Ta 10.5382 10.57206 5.35381 0.701913 0.154249 -0.479572
|
||||||
|
Ta 2.69884 2.72252 7.98246 -0.500546 -0.903317 -0.62617
|
||||||
|
Ta 1.28389 2.59056 5.26081 0.772419 0.170547 0.489784
|
||||||
|
Ta 4.01712 2.69857 5.29807 -0.593672 -0.373102 0.08628
|
||||||
|
Ta 0.0291 1.26201 7.95665 -0.228249 1.225911 0.153224
|
||||||
|
Ta 0.01323 4.01408 7.91542 -0.130807 -1.640213 -0.047405
|
||||||
|
Ta 2.6335 0.07389 6.60337 -0.001447 -0.190083 0.039412
|
||||||
|
Ta 2.62747 0.02086 9.22021 -0.039118 0.087686 0.983273
|
||||||
|
Ta 5.37311 5.37921 0.00104 -0.959972 -0.838327 0.018335
|
||||||
|
Ta 7.9566 8.01813 2.65235 0.04766 -0.892332 -0.496011
|
||||||
|
Ta 6.57317 7.93825 10.57796 0.775293 0.395418 -0.12899
|
||||||
|
Ta 9.2694 7.88151 10.53712 -0.581566 0.421257 0.44285
|
||||||
|
Ta 5.22009 6.55334 2.65222 0.48966 1.629995 -0.065174
|
||||||
|
Ta 5.33963 9.271 2.62989 0.037846 -0.612714 0.384536
|
||||||
|
Ta 8.02119 5.29672 1.35359 -0.362251 0.224738 -0.893573
|
||||||
|
Ta 7.94827 5.36972 3.97268 0.104266 -0.263664 0.222094
|
||||||
|
Ta 5.3297 10.56835 5.37217 -0.099087 0.370321 -0.98499
|
||||||
|
Ta 7.91532 2.64246 8.00295 0.680096 -0.069447 -0.387023
|
||||||
|
Ta 6.62199 2.68295 5.3771 0.284007 -0.162815 -0.500346
|
||||||
|
Ta 9.2514 2.68433 5.35239 -0.118786 -0.470272 -0.408554
|
||||||
|
Ta 5.32938 1.27255 7.97134 -0.303978 0.286044 0.13783
|
||||||
|
Ta 5.30418 3.93812 7.93568 0.040155 0.762457 0.076378
|
||||||
|
Ta 7.95987 10.54938 6.61642 -0.218528 0.46405 0.105442
|
||||||
|
Ta 7.87538 0.02651 9.23341 0.304713 -0.390603 0.650333
|
||||||
|
Ta 0.01871 5.23215 5.21873 -0.275057 0.30265 1.189576
|
||||||
|
Ta 2.58005 8.01801 8.00091 0.903103 -0.811538 -0.942974
|
||||||
|
Ta 1.35622 7.90716 5.21911 -0.69223 0.095275 0.734107
|
||||||
|
Ta 3.91664 8.00527 5.23273 1.355059 -0.299637 0.764864
|
||||||
|
Ta 0.05597 6.54262 7.99991 -0.53468 1.450745 -0.817521
|
||||||
|
Ta 0.05678 9.22328 7.97883 -0.723123 0.147795 -0.085492
|
||||||
|
Ta 2.66025 5.35371 6.64491 0.12943 -0.14096 -0.631864
|
||||||
|
Ta 2.64384 5.23012 9.2296 0.184014 0.70864 1.326423
|
||||||
|
Ta 5.34418 5.35604 5.295 -0.670333 -0.337693 0.183358
|
||||||
|
Ta 7.96554 7.96325 7.88581 0.240713 -0.060137 0.461609
|
||||||
|
Ta 6.67445 7.93954 5.26624 -0.870954 0.115388 0.099246
|
||||||
|
Ta 9.32253 7.94305 5.27672 -0.121051 -0.177459 -0.101598
|
||||||
|
Ta 5.37998 6.62136 8.01604 -0.697928 -0.125018 -0.551236
|
||||||
|
Ta 5.23732 9.22012 7.8725 0.142822 0.596726 0.634521
|
||||||
|
Ta 7.90914 5.35867 6.63564 0.470037 -0.554497 -0.783277
|
||||||
|
Ta 7.8945 5.29107 9.20052 0.619005 0.147575 1.411797
|
||||||
|
64
|
||||||
|
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-753.969161 stress="24114.940000000002 317.58 426.17 317.58 28035.48 -838.5899999999999 426.17 -838.5899999999999 25020.420000000002"
|
||||||
|
Ta 10.59947 10.59661 10.52413 -0.226907 -0.080536 0.902052
|
||||||
|
Ta 2.59454 2.65092 2.68446 0.776819 0.171288 -0.551025
|
||||||
|
Ta 1.33041 2.674 10.58143 0.176394 -0.183256 0.204614
|
||||||
|
Ta 3.95295 2.58315 10.54506 0.854273 0.68598 0.610189
|
||||||
|
Ta 10.59883 1.31774 2.66978 -0.091936 0.35913 -0.579748
|
||||||
|
Ta 10.57967 3.96662 2.60593 0.084104 0.473431 0.095227
|
||||||
|
Ta 2.59254 0.00678 1.31972 0.598698 0.099657 -0.823976
|
||||||
|
Ta 2.59169 0.03133 3.90382 0.425043 -0.081448 1.419933
|
||||||
|
Ta 5.37939 0.04023 0.07113 -1.005574 -0.469543 -0.545443
|
||||||
|
Ta 7.94984 2.73234 2.65636 0.080843 -0.503649 -0.229292
|
||||||
|
Ta 6.7035 2.71875 10.57105 -1.075835 -0.284081 0.217795
|
||||||
|
Ta 9.33869 2.66536 10.5534 -0.645726 -0.07901 0.309219
|
||||||
|
Ta 5.38144 1.37363 2.59678 -0.660687 -0.7539 0.448111
|
||||||
|
Ta 5.27263 3.99656 2.66272 0.021249 -0.323657 0.146107
|
||||||
|
Ta 7.96657 0.06435 1.30009 0.116005 -0.264227 0.267969
|
||||||
|
Ta 7.99235 0.04847 3.89505 -0.241556 -0.152596 0.888561
|
||||||
|
Ta 0.0218 5.29659 10.5698 0.190539 -0.014165 0.267054
|
||||||
|
Ta 2.73175 8.00138 2.71285 -1.053594 -0.284418 -0.953258
|
||||||
|
Ta 1.31806 7.96372 10.54256 -0.136246 -0.133944 0.366015
|
||||||
|
Ta 3.91844 7.96217 10.56452 0.996651 0.062808 0.124581
|
||||||
|
Ta 0.03602 6.66478 2.64422 0.197253 -0.463833 -0.145331
|
||||||
|
Ta 10.5258 9.31439 2.65344 0.724814 -0.437657 -0.379722
|
||||||
|
Ta 2.66149 5.31748 1.25965 -0.022671 0.017877 1.049002
|
||||||
|
Ta 2.71043 5.3142 3.96356 -0.229855 -0.004722 -0.591605
|
||||||
|
Ta 0.01714 0.02895 5.25397 -0.154714 -0.160145 0.666203
|
||||||
|
Ta 2.64597 2.62331 8.00147 0.380032 0.718636 -0.704725
|
||||||
|
Ta 1.34375 2.63266 5.31467 0.392862 -0.03449 -0.003614
|
||||||
|
Ta 4.01969 2.72066 5.33483 -1.339879 -0.221236 -0.290386
|
||||||
|
Ta 0.05334 1.28072 7.94153 -0.439149 1.033607 -0.306897
|
||||||
|
Ta 10.56225 3.9163 7.87893 0.077647 0.175986 0.172003
|
||||||
|
Ta 2.67491 10.58095 6.65598 -0.034472 0.357047 -1.370013
|
||||||
|
Ta 2.61935 0.04143 9.225 0.449865 -0.403463 1.302128
|
||||||
|
Ta 5.37858 5.37062 0.02738 -0.971327 -1.005554 -0.649326
|
||||||
|
Ta 8.01211 7.93604 2.73 -0.650844 -0.187724 -0.927616
|
||||||
|
Ta 6.6093 7.90613 0.06492 0.276128 0.710737 -0.478142
|
||||||
|
Ta 9.28311 7.87808 10.53355 -0.273083 0.488493 0.413712
|
||||||
|
Ta 5.22651 6.57935 2.58919 0.641086 0.512876 0.520235
|
||||||
|
Ta 5.36331 9.19414 2.65024 0.022943 1.480425 0.177898
|
||||||
|
Ta 7.9726 5.27207 1.2508 0.18907 0.389324 1.308572
|
||||||
|
Ta 7.89187 5.26738 3.98139 0.703866 0.272666 -0.675214
|
||||||
|
Ta 5.30786 0.02387 5.37311 -0.441452 -0.182156 -1.394336
|
||||||
|
Ta 7.90554 2.64139 7.96721 0.778455 0.069504 -0.485925
|
||||||
|
Ta 6.54626 2.62801 5.34703 1.838904 0.098736 -0.497372
|
||||||
|
Ta 9.30386 2.63489 5.25676 -1.018893 -0.04522 0.187076
|
||||||
|
Ta 5.34196 1.30641 7.91047 -0.440112 1.103483 0.738039
|
||||||
|
Ta 5.33435 4.01755 7.93742 -0.433146 -1.463369 0.322362
|
||||||
|
Ta 7.87923 10.59827 6.57191 0.570104 -0.011791 0.650285
|
||||||
|
Ta 7.91667 0.07787 9.29291 0.417554 -0.726222 -0.85977
|
||||||
|
Ta 0.00407 5.21804 5.29085 -0.306761 0.830359 -0.270748
|
||||||
|
Ta 2.64244 8.01096 7.89122 -0.154505 -0.65194 -0.071913
|
||||||
|
Ta 1.27073 7.96757 5.24059 1.78038 -0.289728 0.312266
|
||||||
|
Ta 4.05652 7.94422 5.24628 -1.766243 -0.059655 0.397705
|
||||||
|
Ta 10.55504 6.5449 8.02866 0.326135 1.292787 -0.813062
|
||||||
|
Ta 10.54757 9.32356 7.97367 0.218025 -1.545104 -0.663048
|
||||||
|
Ta 2.57132 5.31124 6.54943 0.638753 -0.09298 1.309355
|
||||||
|
Ta 2.70552 5.36844 9.25923 -0.31279 -0.257789 -0.758911
|
||||||
|
Ta 5.37917 5.32156 5.36422 -1.051024 0.088554 -0.982928
|
||||||
|
Ta 7.96636 7.91391 7.89315 -0.365514 0.575159 0.279003
|
||||||
|
Ta 6.60266 8.02328 5.30029 1.44818 -0.312672 -0.021217
|
||||||
|
Ta 9.34959 7.99431 5.26212 -1.787702 -0.359966 0.327963
|
||||||
|
Ta 5.27917 6.54337 7.93235 -0.08343 2.464228 0.472227
|
||||||
|
Ta 5.31647 9.3383 7.99422 -0.013579 -1.711441 -0.018178
|
||||||
|
Ta 7.90244 5.24771 6.59897 0.734729 0.047141 0.508435
|
||||||
|
Ta 7.93795 5.34891 9.25032 0.301803 -0.342634 -0.33915
|
||||||
|
64
|
||||||
|
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.141988 stress="22301.33 -285.37 -20.8 -285.37 25600.899999999998 162.91 -20.8 162.91 28086.86"
|
||||||
|
Ta 10.53107 10.5509 0.0015 0.70485 0.845648 -0.070019
|
||||||
|
Ta 2.70215 2.61155 2.65638 -0.286099 0.325604 -0.074327
|
||||||
|
Ta 1.39743 2.61545 0.05847 -1.474313 -0.095142 -0.280113
|
||||||
|
Ta 3.97713 2.68268 10.5346 0.156378 -0.098493 0.356179
|
||||||
|
Ta 0.03222 1.38317 2.60891 -0.081506 -1.587414 0.159126
|
||||||
|
Ta 10.56764 3.92107 2.7266 0.259373 1.331992 -0.73363
|
||||||
|
Ta 2.59022 10.55975 1.32456 0.049236 0.371753 0.102809
|
||||||
|
Ta 2.70858 0.00916 4.05153 -0.701193 -0.070601 -1.695173
|
||||||
|
Ta 5.26413 10.53793 0.03804 0.195324 0.197551 -0.279303
|
||||||
|
Ta 7.92699 2.58218 2.67357 -0.196352 0.687631 -0.299411
|
||||||
|
Ta 6.56938 2.58335 0.00915 0.481385 0.355506 0.054864
|
||||||
|
Ta 9.21553 2.70158 0.00339 1.079668 -0.370583 0.25622
|
||||||
|
Ta 5.29644 1.25773 2.66315 0.219113 1.844104 -0.251113
|
||||||
|
Ta 5.25049 4.05699 2.72857 0.405022 -1.35655 -0.365109
|
||||||
|
Ta 7.95797 0.00795 1.26652 -0.349291 -0.012386 0.95892
|
||||||
|
Ta 7.95876 0.0029 3.97425 -0.085176 -0.246415 0.146522
|
||||||
|
Ta 0.00111 5.29169 0.0101 0.244936 -0.074089 0.083447
|
||||||
|
Ta 2.62824 7.99165 2.57985 0.090964 -0.453594 0.8187
|
||||||
|
Ta 1.27056 8.03072 0.02474 0.413629 -0.598829 -0.229027
|
||||||
|
Ta 3.95298 7.86756 0.04116 0.152752 0.468204 -0.422925
|
||||||
|
Ta 10.52695 6.6817 2.6853 0.300417 -1.266839 -0.375852
|
||||||
|
Ta 0.02498 9.27815 2.68712 -0.304899 0.803536 -0.158136
|
||||||
|
Ta 2.65962 5.24127 1.35865 -0.043804 0.363366 -0.570782
|
||||||
|
Ta 2.68315 5.34774 4.00482 -0.286335 -0.186484 -0.056142
|
||||||
|
Ta 10.59249 0.03152 5.33264 0.313027 -0.429223 -0.38406
|
||||||
|
Ta 2.58832 2.58393 7.94631 0.844596 0.451826 -0.031232
|
||||||
|
Ta 1.37297 2.61641 5.29619 -0.990905 0.328928 -0.096763
|
||||||
|
Ta 3.95207 2.62642 5.27401 1.187182 0.414363 0.303667
|
||||||
|
Ta 0.01362 1.29568 7.93105 -0.217583 0.454567 0.400647
|
||||||
|
Ta 0.06717 3.99538 7.88147 -0.472589 -0.121955 0.480331
|
||||||
|
Ta 2.72677 10.57217 6.60708 -0.58854 0.058778 0.860541
|
||||||
|
Ta 2.713 10.58575 9.24417 -0.506506 0.039032 0.567002
|
||||||
|
Ta 5.30308 5.35945 0.05831 -0.152176 -0.937176 -0.30934
|
||||||
|
Ta 7.87019 7.94183 2.57359 1.036899 0.327117 1.33664
|
||||||
|
Ta 6.65928 7.9017 0.0785 -1.124811 0.536497 -0.907975
|
||||||
|
Ta 9.22504 7.86881 10.58464 0.924083 0.364728 -0.065373
|
||||||
|
Ta 5.29923 6.68288 2.66667 -0.266393 -0.338893 0.356213
|
||||||
|
Ta 5.34057 9.3156 2.71909 -0.369711 -1.091863 -0.151577
|
||||||
|
Ta 7.9974 5.33778 1.31662 -0.337005 -0.510079 -0.103385
|
||||||
|
Ta 8.0053 5.25623 3.92597 -0.472408 0.14717 1.386647
|
||||||
|
Ta 5.25104 0.03317 5.26596 1.390735 -0.14389 0.946126
|
||||||
|
Ta 7.98045 2.60832 7.99115 0.289511 0.923595 -0.088863
|
||||||
|
Ta 6.70353 2.60779 5.33602 -1.549564 0.47403 -0.141706
|
||||||
|
Ta 9.2746 2.58651 5.33229 0.918837 0.547058 -0.191653
|
||||||
|
Ta 5.38008 1.39809 7.98274 -0.530078 -0.860802 -0.130916
|
||||||
|
Ta 5.33862 3.99447 7.94033 -0.428322 -0.31397 0.179289
|
||||||
|
Ta 7.95961 0.05884 6.68706 -0.114391 -0.600564 -1.150373
|
||||||
|
Ta 7.95876 0.02794 9.26141 -0.363392 -0.320188 0.423549
|
||||||
|
Ta 0.06343 5.2606 5.22321 -0.328214 0.242764 0.905362
|
||||||
|
Ta 2.68463 7.97169 7.9776 -0.420291 -0.285961 -0.011666
|
||||||
|
Ta 1.29864 7.91228 5.24043 0.869986 0.358854 0.269282
|
||||||
|
Ta 3.95071 8.01668 5.34254 0.539614 -0.279841 -0.051604
|
||||||
|
Ta 10.52651 6.66919 7.95196 0.773319 -0.746678 -0.127338
|
||||||
|
Ta 10.55688 9.28857 7.96148 0.62099 -0.258731 -0.038343
|
||||||
|
Ta 2.70803 5.32339 6.70382 -0.389582 -0.121461 -1.219023
|
||||||
|
Ta 2.57492 5.22962 9.24619 0.509556 0.339673 1.192371
|
||||||
|
Ta 5.22267 5.3038 5.33156 1.3354 0.250454 0.009213
|
||||||
|
Ta 7.98999 7.90061 7.96163 -0.945486 0.84251 -0.352597
|
||||||
|
Ta 6.68533 8.02176 5.30974 -0.632817 -0.296567 -0.005138
|
||||||
|
Ta 9.34825 7.99677 5.29878 -1.180526 -0.264671 -0.130746
|
||||||
|
Ta 5.33163 6.57634 7.98884 -0.009265 1.176676 -0.00019
|
||||||
|
Ta 5.29614 9.34403 7.95803 0.264039 -1.003617 -0.12967
|
||||||
|
Ta 8.00726 5.27369 6.70227 -0.286454 -0.101025 -2.091338
|
||||||
|
Ta 7.97483 5.326 9.24028 -0.084847 -0.42894 1.218267
|
||||||
504
examples/PACKAGES/pod/Ta/XYZ/Displaced_BCC.xyz
Normal file
504
examples/PACKAGES/pod/Ta/XYZ/Displaced_BCC.xyz
Normal file
@ -0,0 +1,504 @@
|
|||||||
|
54
|
||||||
|
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-631.019667 stress="48457.11 -1136.2 -2351.6499999999996 -1136.2 49582.49 -508.49999999999994 -2351.6499999999996 -508.49999999999994 49591.75"
|
||||||
|
Ta 0.03088 9.94467 0.03567 -0.612376 -0.402684 -1.345349
|
||||||
|
Ta 1.76644 1.66184 1.44089 -1.2057 1.054325 2.428563
|
||||||
|
Ta 3.15336 9.91786 0.09806 1.832799 -0.872674 -1.263279
|
||||||
|
Ta 9.90797 3.4076 9.86152 0.297218 -1.020932 0.904226
|
||||||
|
Ta 3.35029 3.41556 0.08196 -0.474781 -0.303924 -0.630438
|
||||||
|
Ta 9.87659 0.24016 3.2897 1.017582 -2.732856 0.243285
|
||||||
|
Ta 3.19754 9.8139 3.31195 1.086563 0.951134 0.062863
|
||||||
|
Ta 0.08403 3.3137 3.13958 -0.885405 -1.158694 1.624432
|
||||||
|
Ta 3.39974 3.48704 3.44694 -0.379616 -1.521174 -1.132181
|
||||||
|
Ta 5.07318 1.57764 1.57293 -1.924629 1.561628 0.647121
|
||||||
|
Ta 6.63264 0.09181 0.15115 -0.072574 -1.323405 -2.650495
|
||||||
|
Ta 8.39478 1.48796 1.58174 -0.843688 3.259658 -0.417314
|
||||||
|
Ta 6.7258 3.35837 9.78756 -1.038348 -0.281612 2.282876
|
||||||
|
Ta 6.62212 0.16031 3.16166 -0.465928 -0.905667 2.675349
|
||||||
|
Ta 6.62042 3.31664 3.31262 0.200967 -0.07823 0.521868
|
||||||
|
Ta 1.54439 4.91527 1.83097 0.997719 1.072497 -2.393149
|
||||||
|
Ta 9.86899 6.74766 0.03204 0.130914 -0.582942 0.03917
|
||||||
|
Ta 1.53276 8.30182 1.78092 0.418129 0.388694 -1.393579
|
||||||
|
Ta 3.20199 6.66207 0.08252 0.203286 -0.527057 -0.549649
|
||||||
|
Ta 9.8179 6.83547 3.1511 0.116081 -1.993238 2.124523
|
||||||
|
Ta 3.2641 6.51799 3.20131 0.251868 1.623578 1.121764
|
||||||
|
Ta 5.01293 5.01666 1.65694 -0.60696 -1.008076 -0.05693
|
||||||
|
Ta 8.3041 4.93065 1.67994 -0.477682 0.619238 -0.426472
|
||||||
|
Ta 4.92858 8.36431 1.64619 -0.219331 -0.900422 0.085838
|
||||||
|
Ta 6.45171 6.49288 9.86487 2.179344 0.818455 1.969854
|
||||||
|
Ta 8.17019 8.46521 1.78178 0.066493 -1.369324 -1.060782
|
||||||
|
Ta 6.49459 6.44867 3.32152 1.495401 1.861587 -0.033194
|
||||||
|
Ta 1.68005 1.47471 4.81754 0.149108 1.822933 1.469216
|
||||||
|
Ta 9.84583 0.19765 6.76751 0.42718 -1.609424 -1.224098
|
||||||
|
Ta 1.69522 1.63512 8.38002 0.084742 0.557896 -0.456487
|
||||||
|
Ta 3.48664 0.05215 6.57542 -1.934503 -0.752789 1.48785
|
||||||
|
Ta 0.12798 3.32081 6.73112 -1.229494 -0.484439 -1.358874
|
||||||
|
Ta 3.10095 3.36454 6.48278 1.921122 -0.938531 0.820666
|
||||||
|
Ta 4.85343 1.62817 5.0425 1.234126 0.870681 -0.99265
|
||||||
|
Ta 8.36737 1.67732 5.00314 -0.975535 1.13482 0.108656
|
||||||
|
Ta 4.90899 1.80105 8.38128 -0.039766 -0.878359 -0.651697
|
||||||
|
Ta 6.62609 9.89334 6.61756 -0.816596 1.409513 -0.309355
|
||||||
|
Ta 8.0983 1.79178 8.16645 1.859748 -1.248881 0.899404
|
||||||
|
Ta 6.55346 3.46095 6.83157 0.395776 -0.669972 -2.721461
|
||||||
|
Ta 1.66233 5.09512 5.00854 -0.671291 0.362604 -0.539021
|
||||||
|
Ta 1.62699 8.17655 5.00487 -0.188259 1.341073 -0.158559
|
||||||
|
Ta 1.55751 4.87741 8.21882 1.446618 1.907859 1.214679
|
||||||
|
Ta 0.00182 6.68339 6.71874 -0.827626 -0.053836 -0.695514
|
||||||
|
Ta 1.55288 8.27814 8.30093 0.682118 0.586247 -0.235491
|
||||||
|
Ta 3.53869 6.81025 6.55411 -2.996765 -1.824506 1.97593
|
||||||
|
Ta 4.93422 5.11727 5.01126 0.811714 -1.188027 0.493333
|
||||||
|
Ta 8.47308 4.97388 4.90308 -0.996458 0.210843 0.346855
|
||||||
|
Ta 4.85618 8.3031 5.00957 1.943666 0.394624 -1.649648
|
||||||
|
Ta 8.16403 8.34109 4.92427 0.91047 0.263158 0.079445
|
||||||
|
Ta 4.93491 4.96157 8.29899 -1.172036 0.51008 -0.179543
|
||||||
|
Ta 8.30629 4.96656 8.34881 0.344097 1.095134 -0.874028
|
||||||
|
Ta 5.1789 8.11229 8.35024 -3.233148 3.075485 0.666856
|
||||||
|
Ta 6.73281 6.78612 6.82621 -0.949494 -3.102187 -3.614177
|
||||||
|
Ta 8.11993 8.34071 8.16079 2.733141 0.980114 2.718789
|
||||||
|
54
|
||||||
|
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-631.719595 stress="44221.5 1652.1999999999998 85.95 1652.1999999999998 46661.8 2659.1800000000003 85.95 2659.1800000000003 45398.76"
|
||||||
|
Ta 9.88176 9.87945 0.1862 0.078511 0.774502 -3.074145
|
||||||
|
Ta 1.72277 1.64067 1.45897 -0.388557 1.148359 1.788807
|
||||||
|
Ta 3.29248 9.91934 0.1304 0.320177 -0.192327 -1.925714
|
||||||
|
Ta 9.9322 3.28625 9.92067 0.151826 0.305556 0.342341
|
||||||
|
Ta 3.39626 3.47237 0.027 -1.172443 -1.196633 -0.381029
|
||||||
|
Ta 9.82641 0.17857 3.34651 1.471988 -1.800854 -0.398222
|
||||||
|
Ta 3.18421 9.75374 3.20228 1.172612 2.338131 1.461522
|
||||||
|
Ta 0.0643 3.32106 3.21026 -0.524353 -0.677178 0.569751
|
||||||
|
Ta 3.36095 3.52794 3.46046 0.265224 -1.853189 -1.194265
|
||||||
|
Ta 5.05551 1.59902 1.56265 -1.305786 1.821863 0.915691
|
||||||
|
Ta 6.55573 0.10614 0.0715 0.473027 -1.331628 -1.56567
|
||||||
|
Ta 8.32355 1.55377 1.58678 -0.34357 2.420135 0.231492
|
||||||
|
Ta 6.79062 3.46987 9.80057 -2.578904 -2.079435 2.539246
|
||||||
|
Ta 6.65472 0.19462 3.23542 -0.854033 -1.11806 1.182547
|
||||||
|
Ta 6.68241 3.29629 3.38474 -0.467825 0.142616 -0.130294
|
||||||
|
Ta 1.6702 4.89369 1.79281 -0.731988 0.661803 -1.877031
|
||||||
|
Ta 9.93781 6.83545 0.11497 -0.079074 -1.393283 -0.700726
|
||||||
|
Ta 1.55467 8.44593 1.70683 -0.318713 -2.059723 0.143176
|
||||||
|
Ta 3.12799 6.70462 0.09695 0.649317 -0.982046 -0.987759
|
||||||
|
Ta 9.87365 6.726 3.29089 0.358887 -0.808113 0.020022
|
||||||
|
Ta 3.21735 6.54561 3.18977 1.043621 1.493821 1.154247
|
||||||
|
Ta 5.01268 5.00658 1.62783 -0.475689 -0.239773 0.337642
|
||||||
|
Ta 8.30126 4.99697 1.66463 -0.164073 0.238569 0.134521
|
||||||
|
Ta 4.9138 8.33572 1.62276 0.337469 -0.531079 0.293633
|
||||||
|
Ta 6.4397 6.55776 9.88777 1.902994 0.646598 1.055407
|
||||||
|
Ta 8.2046 8.46737 1.69724 -0.705785 -1.624672 0.59768
|
||||||
|
Ta 6.47327 6.53333 3.348 1.087057 0.860747 -0.071448
|
||||||
|
Ta 1.63781 1.56651 4.86513 0.303333 0.759117 0.988318
|
||||||
|
Ta 9.7163 0.09312 6.79336 1.972395 -0.68173 -1.740951
|
||||||
|
Ta 1.61582 1.57397 8.30893 0.534301 0.691166 0.33332
|
||||||
|
Ta 3.49451 0.05066 6.70224 -2.318362 -0.853012 0.193493
|
||||||
|
Ta 9.94977 3.38199 6.78886 -0.299979 -1.645948 -1.888923
|
||||||
|
Ta 3.18672 3.36165 6.43952 0.586136 -0.962061 1.644513
|
||||||
|
Ta 4.89114 1.58583 5.10545 0.895504 0.96948 -1.159718
|
||||||
|
Ta 8.35054 1.66148 5.06446 -0.650427 1.385707 -0.230145
|
||||||
|
Ta 4.86816 1.73116 8.31179 0.899776 0.423663 0.126451
|
||||||
|
Ta 6.68153 9.92387 6.63426 -0.794656 0.815228 0.039522
|
||||||
|
Ta 8.19213 1.74268 8.29407 0.709237 -0.766675 0.419655
|
||||||
|
Ta 6.68538 3.41569 6.73237 -1.039762 -0.942693 -1.573563
|
||||||
|
Ta 1.62301 5.03369 4.94072 -0.479437 0.708177 0.454442
|
||||||
|
Ta 1.67811 8.17661 4.94845 -0.43286 1.033108 0.702773
|
||||||
|
Ta 1.50449 4.90497 8.12727 2.157996 1.39217 2.121635
|
||||||
|
Ta 9.95522 6.68722 6.7223 -1.207088 -1.014513 -2.023602
|
||||||
|
Ta 1.45061 8.21644 8.20658 1.867458 1.404377 0.979038
|
||||||
|
Ta 3.56471 6.75841 6.62207 -3.094311 -0.309955 1.003355
|
||||||
|
Ta 4.86687 5.12412 5.14144 1.869234 -0.95749 -1.296573
|
||||||
|
Ta 8.38876 4.88961 4.89775 -0.647449 1.012711 0.567511
|
||||||
|
Ta 4.92136 8.45113 5.01625 0.770451 -1.088974 -1.090266
|
||||||
|
Ta 8.20783 8.3489 4.81321 0.21963 0.005286 1.165586
|
||||||
|
Ta 4.94875 4.9618 8.28572 -0.426832 0.599091 -0.345599
|
||||||
|
Ta 8.20464 4.88251 8.34235 2.170673 2.829715 -0.757157
|
||||||
|
Ta 5.07191 8.2117 8.40225 -1.362796 1.673933 -0.46401
|
||||||
|
Ta 6.76974 6.82114 6.74241 -1.906068 -2.251947 -1.927455
|
||||||
|
Ta 8.24859 8.29304 8.12672 0.501988 0.80736 3.296928
|
||||||
|
54
|
||||||
|
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-631.386255 stress="48618.67 -1616.79 -530.36 -1616.79 47533.82 1218.01 -530.36 1218.01 48883.18"
|
||||||
|
Ta 9.92016 0.01438 0.03854 0.556788 -0.67783 -1.5106
|
||||||
|
Ta 1.82311 1.70936 1.41659 -1.918774 0.138683 2.301326
|
||||||
|
Ta 3.28553 9.91893 0.14739 0.748737 -0.469771 -1.769605
|
||||||
|
Ta 9.87507 3.32337 9.83154 0.793708 -0.519091 0.991363
|
||||||
|
Ta 3.3031 3.46518 0.07875 0.443248 -0.426577 -0.905273
|
||||||
|
Ta 9.95947 0.08218 3.34696 0.739427 -0.726997 -0.766983
|
||||||
|
Ta 3.1684 9.75979 3.2356 1.642308 1.605642 1.000091
|
||||||
|
Ta 0.02998 3.22821 3.21978 0.370247 0.48123 0.316324
|
||||||
|
Ta 3.32428 3.45789 3.46471 0.337827 -1.517721 -1.355537
|
||||||
|
Ta 5.13331 1.59317 1.61007 -2.537997 2.199599 0.12697
|
||||||
|
Ta 6.66564 0.10058 0.15795 -0.170102 -1.253786 -3.131771
|
||||||
|
Ta 8.39979 1.53376 1.55197 -0.736293 2.568367 0.959357
|
||||||
|
Ta 6.699 3.46643 9.78218 -1.357883 -2.290461 2.801884
|
||||||
|
Ta 6.55739 0.19963 3.22195 1.010984 -1.898276 1.569223
|
||||||
|
Ta 6.6614 3.19875 3.40136 0.28987 0.883996 -0.281886
|
||||||
|
Ta 1.65474 4.95752 1.79601 -0.834231 0.053286 -1.593869
|
||||||
|
Ta 9.95302 6.80511 0.03196 -0.079769 -1.229448 0.075092
|
||||||
|
Ta 1.56181 8.37445 1.75774 0.103273 -1.036598 -1.620168
|
||||||
|
Ta 3.25788 6.58258 9.89943 -0.15681 0.002856 0.109545
|
||||||
|
Ta 9.81575 6.84635 3.22839 0.491934 -1.902197 0.607502
|
||||||
|
Ta 3.26659 6.5421 3.20775 1.051845 1.685557 0.716388
|
||||||
|
Ta 4.961 4.94444 1.67842 0.154733 0.132572 -0.385023
|
||||||
|
Ta 8.39914 5.00135 1.64081 -0.85754 -0.046821 0.044073
|
||||||
|
Ta 4.981 8.40495 1.52317 -0.154277 -1.618489 1.137429
|
||||||
|
Ta 6.59095 6.57229 9.81082 0.516853 -0.031072 2.168022
|
||||||
|
Ta 8.23079 8.50453 1.71947 -0.19104 -1.640479 -0.218034
|
||||||
|
Ta 6.5189 6.4527 3.26946 1.051143 1.341567 0.195318
|
||||||
|
Ta 1.69996 1.52396 4.92178 -0.286649 1.057284 0.327442
|
||||||
|
Ta 9.71449 0.20654 6.76983 2.454386 -2.330371 -0.861132
|
||||||
|
Ta 1.75395 1.54634 8.40434 -0.369274 0.99695 -0.846145
|
||||||
|
Ta 3.36184 9.91466 6.55661 -0.545145 -0.225476 0.969587
|
||||||
|
Ta 0.07017 3.38145 6.72746 -0.97093 -1.700112 -1.838196
|
||||||
|
Ta 3.188 3.32611 6.41893 0.788188 -0.658484 1.70621
|
||||||
|
Ta 4.88158 1.53321 4.98105 0.344727 0.704928 0.157548
|
||||||
|
Ta 8.47411 1.59131 4.94665 -1.939704 1.794052 0.479038
|
||||||
|
Ta 4.88901 1.78086 8.34967 0.243383 -0.808705 -0.52527
|
||||||
|
Ta 6.73425 9.77434 6.70175 -1.485362 1.795728 -1.262133
|
||||||
|
Ta 8.06248 1.71241 8.15301 1.263397 0.222212 1.789119
|
||||||
|
Ta 6.58956 3.39493 6.70849 -0.327807 -0.793748 -1.979357
|
||||||
|
Ta 1.72658 5.14855 4.93998 -1.319359 -0.168591 0.474034
|
||||||
|
Ta 1.56142 8.14402 4.97342 0.414502 1.370212 0.309023
|
||||||
|
Ta 1.49024 4.85879 8.1549 2.112914 2.183214 1.555991
|
||||||
|
Ta 9.89805 6.74264 6.68864 -0.638427 -1.761151 -1.247128
|
||||||
|
Ta 1.51881 8.19293 8.20586 1.126883 1.771936 0.731665
|
||||||
|
Ta 3.53422 6.78757 6.63995 -2.202411 -1.241629 0.531987
|
||||||
|
Ta 4.91797 5.05055 5.07395 0.97697 -0.452695 -0.680973
|
||||||
|
Ta 8.37523 4.90856 4.86905 -0.569914 0.544987 0.445982
|
||||||
|
Ta 4.96025 8.30839 4.98936 0.640131 -0.024991 -0.918091
|
||||||
|
Ta 8.25393 8.41481 4.85824 -0.321351 -0.771339 0.862505
|
||||||
|
Ta 4.98338 4.92238 8.25755 -1.037048 0.701643 -0.025492
|
||||||
|
Ta 8.20041 4.82836 8.34047 1.93369 2.92161 -1.499861
|
||||||
|
Ta 5.14911 8.22565 8.35035 -2.453675 1.564843 0.655552
|
||||||
|
Ta 6.67583 6.74955 6.82036 -0.298729 -2.031929 -2.821342
|
||||||
|
Ta 8.24568 8.22146 8.24391 1.158405 1.531882 1.928281
|
||||||
|
54
|
||||||
|
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-632.575826 stress="37007.6 -3335.61 -654.2900000000001 -3335.61 41350.14000000001 729.9499999999999 -654.2900000000001 729.9499999999999 42032.22"
|
||||||
|
Ta 9.89658 0.05915 0.05605 1.036339 -0.553602 -1.509413
|
||||||
|
Ta 1.84029 1.75247 1.5692 -1.142381 -0.38124 0.773395
|
||||||
|
Ta 3.2103 9.87745 0.03021 0.881726 0.55755 -0.326543
|
||||||
|
Ta 0.02515 3.41269 9.87251 -0.122739 -0.795043 1.221499
|
||||||
|
Ta 3.43008 3.44154 0.03351 -1.7763 -1.011632 -0.445853
|
||||||
|
Ta 9.87697 0.19214 3.32206 1.584106 -2.293162 0.196284
|
||||||
|
Ta 3.22174 9.87812 3.28991 0.769286 0.831055 0.301207
|
||||||
|
Ta 0.1052 3.26647 3.18262 -0.190214 0.336725 0.865636
|
||||||
|
Ta 3.41777 3.41426 3.37277 -0.455402 -0.720753 -0.151548
|
||||||
|
Ta 5.17196 1.58588 1.62527 -2.939961 2.107641 0.562846
|
||||||
|
Ta 6.60208 0.22971 0.08742 0.803627 -2.595707 -2.375381
|
||||||
|
Ta 8.43127 1.4925 1.61697 -1.259463 3.750632 -0.106891
|
||||||
|
Ta 6.76348 3.3785 9.80186 -2.03401 -1.195377 2.585494
|
||||||
|
Ta 6.65909 0.1949 3.2601 -0.56741 -1.409525 1.503945
|
||||||
|
Ta 6.6316 3.23626 3.37906 0.319 0.938546 -0.113448
|
||||||
|
Ta 1.62284 5.00729 1.75386 -0.237159 -0.599216 -1.433498
|
||||||
|
Ta 9.93301 6.82006 0.07168 -0.603293 -1.11764 -0.086884
|
||||||
|
Ta 1.52042 8.42173 1.76252 0.366653 -0.814026 -0.80013
|
||||||
|
Ta 3.21357 6.59587 0.05473 -0.149533 0.25932 -0.610436
|
||||||
|
Ta 9.80178 6.73879 3.20649 0.278464 -0.754372 0.931782
|
||||||
|
Ta 3.18872 6.5548 3.14659 1.331155 1.227953 1.549942
|
||||||
|
Ta 4.90812 4.89326 1.56359 1.415424 1.204801 1.175799
|
||||||
|
Ta 8.30391 4.92482 1.63948 -0.141538 0.852068 0.296628
|
||||||
|
Ta 4.96767 8.43868 1.50927 -0.390065 -1.085888 1.127117
|
||||||
|
Ta 6.58605 6.61068 9.88944 0.61683 -0.473365 1.726223
|
||||||
|
Ta 8.16049 8.53247 1.75295 0.195242 -1.799944 -0.538088
|
||||||
|
Ta 6.52605 6.5329 3.27653 0.530753 0.627982 -0.045421
|
||||||
|
Ta 1.62199 1.50417 4.93639 0.838566 1.316864 0.614038
|
||||||
|
Ta 9.80755 0.13028 6.79412 0.867567 -1.141378 -1.30953
|
||||||
|
Ta 1.7363 1.62901 8.31191 -0.210323 0.210696 0.384316
|
||||||
|
Ta 3.35607 9.88966 6.63602 -0.80484 0.044494 0.395101
|
||||||
|
Ta 0.10319 3.2834 6.73662 -1.43873 -0.584218 -1.316375
|
||||||
|
Ta 3.23105 3.25793 6.54382 0.621854 0.133901 0.243236
|
||||||
|
Ta 4.92957 1.63938 4.99734 0.279261 -0.276038 0.237899
|
||||||
|
Ta 8.42481 1.65711 4.95454 -1.326796 1.057458 1.098206
|
||||||
|
Ta 4.84069 1.75925 8.38234 0.745716 -0.829046 -0.859739
|
||||||
|
Ta 6.64597 9.80629 6.69075 -0.741154 2.128175 -0.430751
|
||||||
|
Ta 8.19543 1.78177 8.30388 1.200953 -1.19775 -0.25616
|
||||||
|
Ta 6.57343 3.34206 6.80779 0.135786 -0.186078 -2.215599
|
||||||
|
Ta 1.6324 5.02772 5.04564 -0.039204 0.36717 -0.650982
|
||||||
|
Ta 1.56954 8.11698 4.93801 0.230278 1.550094 0.24251
|
||||||
|
Ta 1.44091 4.90529 8.17235 2.716493 1.617542 1.20799
|
||||||
|
Ta 9.93346 6.67194 6.71914 -1.022256 -0.17536 -0.867865
|
||||||
|
Ta 1.47975 8.31024 8.36713 1.004335 0.238704 -0.734919
|
||||||
|
Ta 3.48998 6.76276 6.56515 -1.924801 -0.712464 1.159232
|
||||||
|
Ta 4.9581 5.06922 5.0693 0.337345 -0.924942 -0.538749
|
||||||
|
Ta 8.40596 4.88849 4.85949 -0.874232 0.467588 0.615094
|
||||||
|
Ta 4.91272 8.41158 4.96637 0.732014 -1.112804 -0.699182
|
||||||
|
Ta 8.15337 8.43609 4.86865 0.839591 -1.003948 0.68469
|
||||||
|
Ta 4.9461 4.9089 8.30806 -0.155864 1.182133 -0.492917
|
||||||
|
Ta 8.17416 4.94211 8.40779 2.376142 1.640431 -1.638172
|
||||||
|
Ta 5.14706 8.15632 8.46125 -2.44524 1.8416 -0.879395
|
||||||
|
Ta 6.73636 6.72505 6.79496 -1.106421 -1.283292 -2.272742
|
||||||
|
Ta 8.21344 8.32047 8.22695 1.044823 0.536684 2.006502
|
||||||
|
54
|
||||||
|
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-630.450212 stress="54872.520000000004 561.84 254.42 561.84 57576.3 3236.46 254.42 3236.46 52454.13"
|
||||||
|
Ta 9.94993 0.02472 0.14274 0.055475 -0.868863 -2.639446
|
||||||
|
Ta 1.73941 1.62931 1.49216 0.133385 0.958345 1.334282
|
||||||
|
Ta 3.27456 9.84431 0.06714 0.152037 0.685105 -1.338688
|
||||||
|
Ta 9.89722 3.30899 9.8442 0.882932 -0.580173 1.896163
|
||||||
|
Ta 3.39949 3.43937 0.07444 -1.252525 -0.603574 -1.126923
|
||||||
|
Ta 9.95738 0.18394 3.26338 0.661235 -1.926241 0.911392
|
||||||
|
Ta 3.30019 9.78645 3.22208 0.028724 1.660063 1.023838
|
||||||
|
Ta 0.13719 3.26818 3.17619 -0.70546 0.166489 0.836621
|
||||||
|
Ta 3.35898 3.53996 3.45643 -0.084938 -1.979508 -0.962122
|
||||||
|
Ta 5.04991 1.63426 1.4814 -1.341163 1.468593 1.819665
|
||||||
|
Ta 6.63167 0.11405 0.21537 -0.12109 -1.761401 -4.075404
|
||||||
|
Ta 8.31494 1.42157 1.60574 0.368731 4.528905 0.569883
|
||||||
|
Ta 6.74419 3.49221 9.84811 -2.007412 -2.167313 2.65689
|
||||||
|
Ta 6.63412 0.20045 3.26587 -0.684628 -1.087473 1.050812
|
||||||
|
Ta 6.74149 3.29744 3.34049 -0.536207 0.257368 0.20051
|
||||||
|
Ta 1.65629 4.91473 1.70491 -0.099545 0.910351 -0.802777
|
||||||
|
Ta 9.8848 6.82698 0.05792 0.376337 -1.495085 -0.415922
|
||||||
|
Ta 1.52902 8.3382 1.76782 0.639344 -0.53398 -1.01794
|
||||||
|
Ta 3.2842 6.59888 0.05835 -0.561013 0.262988 -0.786249
|
||||||
|
Ta 9.8388 6.70884 3.26058 0.554427 -0.634265 0.300656
|
||||||
|
Ta 3.29697 6.67135 3.2332 0.752046 -0.215397 0.311965
|
||||||
|
Ta 4.97002 4.96577 1.62011 0.05044 0.104913 0.434502
|
||||||
|
Ta 8.33172 4.99905 1.67588 -0.034233 0.026594 -0.111203
|
||||||
|
Ta 4.97516 8.44565 1.55002 -0.020779 -1.935482 0.889879
|
||||||
|
Ta 6.57558 6.51621 9.81153 1.066759 1.429994 2.384917
|
||||||
|
Ta 8.25006 8.48199 1.74936 -0.452919 -1.834688 -0.031687
|
||||||
|
Ta 6.44899 6.4711 3.23262 1.703195 1.475113 0.740876
|
||||||
|
Ta 1.66863 1.57808 4.93069 0.431628 0.338513 0.161788
|
||||||
|
Ta 9.72144 0.20932 6.75785 1.958848 -2.154971 -0.993231
|
||||||
|
Ta 1.63635 1.60616 8.35046 0.463086 0.37157 -0.091186
|
||||||
|
Ta 3.48302 0.00215 6.71334 -1.509435 -0.172883 0.010894
|
||||||
|
Ta 9.93596 3.25148 6.70143 0.237451 -0.065117 -1.344746
|
||||||
|
Ta 3.08129 3.29628 6.51691 2.160928 -0.13483 0.507974
|
||||||
|
Ta 4.96743 1.5573 5.07437 0.055528 1.049799 -0.152912
|
||||||
|
Ta 8.45292 1.6707 5.00536 -1.761269 1.037855 -0.291955
|
||||||
|
Ta 4.94629 1.85995 8.30452 -0.162188 -1.40003 0.218906
|
||||||
|
Ta 6.73739 9.79788 6.73002 -1.360293 2.553733 -1.038778
|
||||||
|
Ta 8.13299 1.84164 8.23538 1.255041 -2.346864 1.564886
|
||||||
|
Ta 6.66656 3.37782 6.84701 -0.835313 0.379035 -3.422381
|
||||||
|
Ta 1.68024 5.12154 4.98734 -0.660796 0.080462 0.142574
|
||||||
|
Ta 1.60982 8.10644 4.87313 0.325313 1.774663 1.223699
|
||||||
|
Ta 1.43945 4.82885 8.10227 2.085236 1.993105 1.922899
|
||||||
|
Ta 9.9461 6.81388 6.73985 -0.837177 -1.923205 -1.883599
|
||||||
|
Ta 1.46223 8.29911 8.22847 1.981531 0.926889 0.882329
|
||||||
|
Ta 3.56097 6.69411 6.63008 -2.368401 -0.099926 0.349055
|
||||||
|
Ta 4.97662 5.05599 5.0457 0.641095 -0.663324 -0.062532
|
||||||
|
Ta 8.47313 4.93262 4.89931 -1.205654 0.412649 0.354766
|
||||||
|
Ta 4.99461 8.38381 5.00182 0.283353 -0.567275 -0.555014
|
||||||
|
Ta 8.15164 8.40758 4.84002 1.070067 -0.7384 0.47295
|
||||||
|
Ta 5.02489 5.02411 8.3462 -1.295414 -0.424201 -1.125591
|
||||||
|
Ta 8.29233 4.81641 8.42543 1.342299 3.650693 -2.347555
|
||||||
|
Ta 5.13768 8.20531 8.35183 -1.942023 1.3521 0.356008
|
||||||
|
Ta 6.7424 6.82181 6.74362 -1.121731 -2.790179 -1.913012
|
||||||
|
Ta 8.24574 8.2733 8.18525 1.245134 1.248761 2.999274
|
||||||
|
54
|
||||||
|
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-631.669379 stress="43133.57 -1318.24 471.24 -1318.24 48697.43 3329.94 471.24 3329.94 47363.12"
|
||||||
|
Ta 9.94799 9.88693 0.10122 -0.263284 1.216688 -1.883794
|
||||||
|
Ta 1.86889 1.76555 1.56581 -1.932894 -0.197466 0.799563
|
||||||
|
Ta 3.18914 9.88171 0.13041 0.610905 0.517831 -1.648338
|
||||||
|
Ta 9.92665 3.38968 9.84955 0.317542 -1.257416 1.688263
|
||||||
|
Ta 3.43358 3.54499 0.1688 -1.726787 -2.050304 -2.386849
|
||||||
|
Ta 9.82474 0.16394 3.32778 2.216383 -1.538245 -0.264099
|
||||||
|
Ta 3.17727 9.89254 3.26737 1.70172 0.460024 0.157384
|
||||||
|
Ta 0.07445 3.24025 3.20793 -0.069552 0.434181 0.546568
|
||||||
|
Ta 3.36565 3.516 3.35675 0.112956 -1.917705 -0.223914
|
||||||
|
Ta 5.16123 1.6239 1.55508 -3.303498 2.564182 1.651578
|
||||||
|
Ta 6.55575 0.21191 0.17217 1.231731 -2.686607 -3.911866
|
||||||
|
Ta 8.29508 1.55441 1.6632 0.089146 2.52746 -0.701653
|
||||||
|
Ta 6.73309 3.48714 9.89848 -2.274779 -2.67868 1.66594
|
||||||
|
Ta 6.59035 0.09173 3.21496 -0.0633 -0.576713 2.012973
|
||||||
|
Ta 6.64791 3.2176 3.34745 0.160139 1.027979 0.160616
|
||||||
|
Ta 1.65171 4.94471 1.7425 -0.713082 0.706387 -1.212205
|
||||||
|
Ta 9.93323 6.79042 0.0161 -0.225077 -1.132914 -0.016869
|
||||||
|
Ta 1.4431 8.3808 1.76113 1.378961 -0.749711 -0.52572
|
||||||
|
Ta 3.21108 6.66508 0.00376 -0.00978 -0.476703 -0.29896
|
||||||
|
Ta 9.81714 6.70548 3.17335 0.208961 -0.701521 1.301811
|
||||||
|
Ta 3.21572 6.591 3.22023 1.033304 1.008256 0.532303
|
||||||
|
Ta 4.91106 4.93792 1.58572 1.678571 2.009249 1.603115
|
||||||
|
Ta 8.26464 4.94698 1.60854 0.497683 0.531052 0.869356
|
||||||
|
Ta 4.90809 8.44903 1.49243 0.088267 -1.613979 1.633781
|
||||||
|
Ta 6.59154 6.59584 9.95944 0.505361 0.227865 0.830287
|
||||||
|
Ta 8.21527 8.54264 1.72812 -0.429569 -2.313543 -0.559364
|
||||||
|
Ta 6.55385 6.57757 3.26324 0.271827 0.622681 0.181604
|
||||||
|
Ta 1.75661 1.52675 4.84155 -0.633945 1.321519 1.006441
|
||||||
|
Ta 9.87636 0.21376 6.70268 0.45418 -1.893615 -0.40218
|
||||||
|
Ta 1.6521 1.61415 8.35169 0.600238 0.373907 0.119151
|
||||||
|
Ta 3.44156 0.04311 6.6096 -1.495661 -0.599002 0.704379
|
||||||
|
Ta 0.09339 3.37032 6.65029 -1.099312 -1.412438 -0.819685
|
||||||
|
Ta 3.18042 3.28906 6.45515 0.992949 0.211285 1.220556
|
||||||
|
Ta 5.00918 1.65807 5.12559 0.127178 -0.0364 -1.088507
|
||||||
|
Ta 8.38565 1.61267 4.93819 -1.405672 1.604515 0.911956
|
||||||
|
Ta 4.81649 1.82535 8.27026 1.005288 -0.428096 0.38029
|
||||||
|
Ta 6.74177 9.88632 6.6854 -1.192978 0.733832 -0.379597
|
||||||
|
Ta 8.06265 1.81199 8.23079 2.096046 -1.128412 0.494263
|
||||||
|
Ta 6.62079 3.42161 6.7044 -0.241025 -0.422289 -1.432335
|
||||||
|
Ta 1.71584 5.10974 5.01063 -0.952074 0.094302 -0.330628
|
||||||
|
Ta 1.6423 8.21258 4.88283 -0.325763 0.887706 0.945961
|
||||||
|
Ta 1.49636 4.82702 8.22043 2.120092 2.257811 0.840294
|
||||||
|
Ta 9.95578 6.72188 6.72066 -0.190571 -0.973108 -1.045394
|
||||||
|
Ta 1.57396 8.29892 8.32339 0.49698 0.587894 -0.638339
|
||||||
|
Ta 3.53534 6.71052 6.61516 -2.080422 -0.439087 0.577691
|
||||||
|
Ta 4.91158 5.00762 4.99897 1.141976 -0.039622 -0.08708
|
||||||
|
Ta 8.42976 4.87775 4.88036 -0.952974 0.858021 0.171909
|
||||||
|
Ta 4.90384 8.41136 4.98652 0.894637 -0.884584 -0.741048
|
||||||
|
Ta 8.2864 8.42598 4.87128 -0.087899 -0.922239 0.910409
|
||||||
|
Ta 5.03024 4.97737 8.34689 -1.018587 0.572925 -0.691072
|
||||||
|
Ta 8.23151 4.84154 8.4374 1.578619 3.115272 -2.575512
|
||||||
|
Ta 5.1302 8.08126 8.35768 -1.750753 2.547363 0.298061
|
||||||
|
Ta 6.65325 6.73813 6.7005 0.162071 -1.670992 -1.976694
|
||||||
|
Ta 8.2436 8.19187 8.19738 0.665528 1.721207 1.625195
|
||||||
|
54
|
||||||
|
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-632.431277 stress="39332.07 -484.03000000000003 -591.5 -484.03000000000003 42463.85 -935.67 -591.5 -935.67 44557.78"
|
||||||
|
Ta 0.01093 0.07201 0.09451 -0.133033 -0.624676 -1.390718
|
||||||
|
Ta 1.86279 1.76064 1.51659 -1.592195 -0.069139 1.205785
|
||||||
|
Ta 3.2078 9.79995 0.13153 0.540433 1.454104 -1.58264
|
||||||
|
Ta 9.85766 3.40762 9.89988 1.024661 -1.342485 0.791698
|
||||||
|
Ta 3.38902 3.43935 0.04627 -0.448466 -0.286011 -0.80136
|
||||||
|
Ta 9.90188 0.13348 3.29636 1.537302 -1.039386 0.836358
|
||||||
|
Ta 3.22408 9.86832 3.24936 1.3552 0.851114 0.539138
|
||||||
|
Ta 0.12559 3.29783 3.20677 -1.020326 -0.682337 1.223972
|
||||||
|
Ta 3.36531 3.39767 3.43601 0.009962 -0.529326 -1.103499
|
||||||
|
Ta 5.15746 1.68746 1.60975 -2.532105 1.453447 0.682011
|
||||||
|
Ta 6.67484 0.22558 0.19511 -0.045042 -2.082264 -2.946332
|
||||||
|
Ta 8.39432 1.57083 1.68829 -0.326523 2.974804 -0.552053
|
||||||
|
Ta 6.7901 3.4905 9.84778 -2.280421 -1.914956 1.902637
|
||||||
|
Ta 6.66098 0.16369 3.1821 -0.458515 -1.404543 2.285847
|
||||||
|
Ta 6.68975 3.33374 3.35351 -0.189956 -0.055081 0.175264
|
||||||
|
Ta 1.51952 4.8757 1.72333 1.250032 1.568243 -1.070974
|
||||||
|
Ta 9.93504 6.80931 0.00911 -0.545334 -1.102829 0.05256
|
||||||
|
Ta 1.53614 8.31731 1.75831 0.412055 0.075595 -1.050824
|
||||||
|
Ta 3.19933 6.67436 9.9199 -0.185239 -1.027413 0.207555
|
||||||
|
Ta 9.87719 6.84896 3.30936 0.023055 -2.415004 0.073182
|
||||||
|
Ta 3.27549 6.6063 3.18917 0.469425 0.419811 0.76263
|
||||||
|
Ta 5.00755 4.96297 1.63652 -0.168999 0.238458 0.154223
|
||||||
|
Ta 8.27314 4.95228 1.66284 0.330644 1.338439 0.511823
|
||||||
|
Ta 4.91774 8.42919 1.48115 0.474143 -1.326573 1.888404
|
||||||
|
Ta 6.55832 6.62377 9.94221 1.26809 -0.236095 1.051695
|
||||||
|
Ta 8.27021 8.49129 1.78853 -0.55743 -1.432265 -0.989698
|
||||||
|
Ta 6.39844 6.56795 3.35477 1.561076 0.83826 -0.364502
|
||||||
|
Ta 1.77582 1.5455 4.9351 -1.060253 0.494227 0.023332
|
||||||
|
Ta 9.87126 0.15154 6.74741 0.212135 -1.347122 -0.696834
|
||||||
|
Ta 1.74456 1.52234 8.31732 0.085858 1.095537 0.038296
|
||||||
|
Ta 3.45815 9.88882 6.55866 -1.684608 0.594275 1.383549
|
||||||
|
Ta 0.03304 3.29479 6.73355 -0.261879 -0.877624 -1.394156
|
||||||
|
Ta 3.18079 3.30298 6.42253 1.207944 0.171277 1.336295
|
||||||
|
Ta 4.9603 1.57723 4.99617 0.634253 0.567922 -0.173103
|
||||||
|
Ta 8.3559 1.62409 5.03154 -0.530634 1.162549 -0.066204
|
||||||
|
Ta 4.7903 1.73365 8.2792 1.03526 -0.144088 0.183756
|
||||||
|
Ta 6.74404 9.77079 6.64995 -1.450453 2.324287 -0.166798
|
||||||
|
Ta 8.09234 1.79785 8.24264 1.673615 -1.361805 0.313033
|
||||||
|
Ta 6.57421 3.42967 6.77064 0.019605 -0.880931 -1.798564
|
||||||
|
Ta 1.57913 5.11576 4.95243 0.306594 -0.25138 -0.080154
|
||||||
|
Ta 1.69273 8.20716 4.92075 -0.341052 1.046973 0.557303
|
||||||
|
Ta 1.43354 4.91751 8.16401 2.287861 1.338427 1.255018
|
||||||
|
Ta 0.01425 6.67723 6.65523 -1.147897 -0.077148 -0.417608
|
||||||
|
Ta 1.58291 8.27957 8.26309 0.342823 0.685693 0.016051
|
||||||
|
Ta 3.42748 6.83665 6.641 -1.510001 -2.239526 0.838695
|
||||||
|
Ta 4.97343 5.04097 5.00585 -0.037888 -0.412025 0.456637
|
||||||
|
Ta 8.4039 4.8646 4.9179 -0.583261 0.965744 0.28682
|
||||||
|
Ta 4.91928 8.3318 5.11892 1.250045 -0.399127 -2.452135
|
||||||
|
Ta 8.20159 8.28199 4.88507 0.813012 0.601139 0.388164
|
||||||
|
Ta 5.04212 4.99253 8.32778 -1.424968 0.603147 -0.546645
|
||||||
|
Ta 8.29629 4.88656 8.35075 0.628928 2.792969 -1.330955
|
||||||
|
Ta 5.08862 8.21773 8.50315 -0.984696 1.400694 -1.476016
|
||||||
|
Ta 6.79769 6.74824 6.68609 -1.854116 -2.150746 -0.908504
|
||||||
|
Ta 8.1091 8.29833 8.26479 2.601277 0.654768 1.938542
|
||||||
|
54
|
||||||
|
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-630.960068 stress="47457.030000000006 -1005.83 -232.22 -1005.83 51553.91 452.42 -232.22 452.42 48272.9"
|
||||||
|
Ta 0.05485 9.94068 0.04882 -0.759723 0.349463 -1.073784
|
||||||
|
Ta 1.85805 1.77201 1.5217 -1.724392 -0.312777 1.581767
|
||||||
|
Ta 3.16512 9.83319 0.13832 1.061743 0.568667 -1.386846
|
||||||
|
Ta 9.93006 3.33808 9.91253 -0.064995 -0.093866 0.630283
|
||||||
|
Ta 3.35014 3.4521 0.05567 -0.390836 -0.380588 -0.755337
|
||||||
|
Ta 9.83256 0.11516 3.3997 1.419777 -1.102908 -0.922237
|
||||||
|
Ta 3.23053 9.80404 3.17024 0.958769 1.69459 1.532703
|
||||||
|
Ta 0.01161 3.22748 3.27368 0.022937 0.373478 0.292145
|
||||||
|
Ta 3.35601 3.5215 3.45824 0.330549 -1.676711 -0.671565
|
||||||
|
Ta 5.17312 1.6729 1.58962 -2.671903 1.121811 0.197691
|
||||||
|
Ta 6.67768 0.12311 0.12029 -0.440876 -1.26923 -2.349462
|
||||||
|
Ta 8.34051 1.56504 1.62363 0.168904 1.957241 -0.015229
|
||||||
|
Ta 6.78008 3.36169 9.8788 -1.638783 -0.833959 1.395422
|
||||||
|
Ta 6.60936 0.19924 3.21319 -0.445878 -1.774358 1.382608
|
||||||
|
Ta 6.66488 3.23598 3.33678 -0.05205 1.041637 0.440105
|
||||||
|
Ta 1.55882 4.89699 1.83484 0.420221 0.664634 -1.787995
|
||||||
|
Ta 9.92966 6.74077 0.07931 -0.240379 -0.888703 -0.594008
|
||||||
|
Ta 1.46294 8.36123 1.80347 1.383538 -0.598636 -1.619561
|
||||||
|
Ta 3.27604 6.65474 9.90339 -0.790555 -1.047873 0.411754
|
||||||
|
Ta 9.88531 6.85002 3.21939 -0.582286 -2.052939 1.256318
|
||||||
|
Ta 3.29061 6.52643 3.19139 0.073936 1.783087 1.280681
|
||||||
|
Ta 4.89996 4.99982 1.70189 1.223371 -0.15804 -0.71227
|
||||||
|
Ta 8.31065 5.01116 1.69232 -0.087953 0.030026 -0.109796
|
||||||
|
Ta 4.88784 8.33857 1.51732 0.850961 -0.596673 1.090247
|
||||||
|
Ta 6.50104 6.53275 9.80774 2.177734 -0.433205 2.899269
|
||||||
|
Ta 8.2643 8.49938 1.67302 -0.503687 -1.58688 0.09942
|
||||||
|
Ta 6.55463 6.57827 3.32912 0.424308 0.463881 -0.236654
|
||||||
|
Ta 1.62393 1.56011 4.84451 0.739422 0.750623 1.039514
|
||||||
|
Ta 9.83601 0.23425 6.80872 1.000448 -2.657832 -1.896794
|
||||||
|
Ta 1.61133 1.59769 8.41214 1.032998 0.937424 -0.476098
|
||||||
|
Ta 3.35598 0.02593 6.56637 -1.123068 -0.410917 1.065083
|
||||||
|
Ta 0.09395 3.33379 6.73292 -1.590772 -1.594874 -2.032464
|
||||||
|
Ta 3.10315 3.36912 6.45924 1.749889 -0.890546 1.008948
|
||||||
|
Ta 4.94948 1.60844 5.13297 0.326327 0.438573 -0.854681
|
||||||
|
Ta 8.3112 1.6084 4.98866 -0.787743 1.376575 0.740112
|
||||||
|
Ta 4.84637 1.81183 8.24772 0.358933 -1.184604 0.522666
|
||||||
|
Ta 6.65846 9.76479 6.73502 -0.922055 2.08298 -0.978385
|
||||||
|
Ta 8.20906 1.73062 8.14887 0.457034 -0.533352 2.19381
|
||||||
|
Ta 6.58641 3.34768 6.84906 -0.07115 -0.232275 -3.047979
|
||||||
|
Ta 1.68643 5.13518 4.9899 -0.983213 0.345899 0.008163
|
||||||
|
Ta 1.66974 8.17852 4.94291 -0.25579 1.350395 0.365493
|
||||||
|
Ta 1.47384 4.8564 8.10261 2.294153 2.563508 2.527259
|
||||||
|
Ta 9.88912 6.80164 6.77309 -0.120678 -1.620395 -1.826051
|
||||||
|
Ta 1.55837 8.19547 8.30267 0.878074 1.467856 0.015021
|
||||||
|
Ta 3.56356 6.83284 6.56625 -2.486358 -1.682642 1.765681
|
||||||
|
Ta 4.99706 5.12232 5.11423 0.43805 -1.159229 -0.988294
|
||||||
|
Ta 8.4671 4.91132 4.92219 -1.21811 0.738609 0.182139
|
||||||
|
Ta 4.87329 8.34516 4.9908 1.555301 0.282701 -1.632594
|
||||||
|
Ta 8.1534 8.37445 4.79401 0.515688 -0.19719 1.530097
|
||||||
|
Ta 5.00952 4.94855 8.26218 -1.33193 0.185129 -0.033086
|
||||||
|
Ta 8.21481 4.8505 8.29903 1.753267 2.042376 0.013681
|
||||||
|
Ta 5.14988 8.12501 8.49478 -2.325196 2.631836 -1.723209
|
||||||
|
Ta 6.79841 6.70737 6.74515 -1.373171 -1.292054 -2.073736
|
||||||
|
Ta 8.2086 8.27306 8.2346 1.367197 1.020256 2.330032
|
||||||
|
54
|
||||||
|
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-623.378198 stress="80008.25 -785.4100000000001 1601.25 -785.4100000000001 86520.39 4960.87 1601.25 4960.87 85233.93000000001"
|
||||||
|
Ta 9.95615 9.94979 0.16514 -0.137356 -0.028883 -3.40463
|
||||||
|
Ta 1.87163 1.71307 1.41378 -1.76357 0.590114 2.267852
|
||||||
|
Ta 3.17989 9.83685 0.10642 1.277421 0.225697 -1.841016
|
||||||
|
Ta 9.90024 3.33884 9.82529 0.735381 -0.941566 1.77777
|
||||||
|
Ta 3.4188 3.54303 0.14009 -1.606974 -1.518343 -1.948061
|
||||||
|
Ta 9.8553 0.24533 3.33787 2.112303 -3.154318 -0.288821
|
||||||
|
Ta 3.17514 9.74142 3.2 1.589191 1.94113 1.194543
|
||||||
|
Ta 0.11128 3.26365 3.15053 -0.364264 -0.441607 0.999143
|
||||||
|
Ta 3.37385 3.56077 3.43718 -0.10161 -1.946969 -0.790652
|
||||||
|
Ta 5.20458 1.63365 1.50672 -4.374578 3.807338 1.826632
|
||||||
|
Ta 6.57608 0.24353 0.2053 1.355941 -3.643228 -5.429459
|
||||||
|
Ta 8.39734 1.42414 1.60164 -0.6903 5.287807 -0.169411
|
||||||
|
Ta 6.79744 3.4915 9.76717 -3.482997 -2.71942 3.817554
|
||||||
|
Ta 6.57033 0.23978 3.13517 0.116586 -1.988113 3.629484
|
||||||
|
Ta 6.72113 3.22949 3.3633 -0.338679 0.658098 0.181119
|
||||||
|
Ta 1.57149 4.94775 1.80091 0.075728 0.493399 -1.98724
|
||||||
|
Ta 9.92064 6.87072 0.13795 -0.725063 -1.775537 -0.966934
|
||||||
|
Ta 1.41785 8.41983 1.76001 1.411759 -1.132459 -0.69594
|
||||||
|
Ta 3.14851 6.64163 0.03349 0.008652 -0.525052 -0.43074
|
||||||
|
Ta 9.7788 6.83849 3.18243 0.240296 -2.124804 1.273631
|
||||||
|
Ta 3.16533 6.57739 3.14068 1.48579 1.371308 1.35272
|
||||||
|
Ta 4.90709 4.92946 1.61468 1.153866 1.203555 0.949633
|
||||||
|
Ta 8.33316 4.92031 1.59073 -0.391861 0.974553 0.849438
|
||||||
|
Ta 4.9596 8.47655 1.51542 -0.546245 -2.139501 1.15131
|
||||||
|
Ta 6.44823 6.51342 9.85247 2.586298 -0.265344 3.052647
|
||||||
|
Ta 8.17315 8.54045 1.75264 -0.705353 -2.252394 -0.493293
|
||||||
|
Ta 6.39303 6.44322 3.27828 1.523627 1.285888 -0.061445
|
||||||
|
Ta 1.70938 1.43709 4.84222 0.306581 1.628448 1.044131
|
||||||
|
Ta 9.71238 0.24769 6.81385 1.995125 -2.589965 -0.973181
|
||||||
|
Ta 1.68921 1.55889 8.35846 0.351955 0.61258 -0.208928
|
||||||
|
Ta 3.47749 9.92814 6.63177 -2.081328 0.048903 1.244886
|
||||||
|
Ta 0.07656 3.32278 6.77536 -1.946033 -1.979053 -2.885009
|
||||||
|
Ta 3.07793 3.27871 6.40803 1.81774 -0.328617 1.303887
|
||||||
|
Ta 4.90115 1.58004 5.10411 0.818241 0.705137 -0.829745
|
||||||
|
Ta 8.43888 1.56841 5.00344 -2.225694 2.689319 0.426868
|
||||||
|
Ta 4.81957 1.88977 8.30861 0.398342 -1.185455 -0.079158
|
||||||
|
Ta 6.73863 9.78981 6.71678 -2.05864 2.854477 -1.371358
|
||||||
|
Ta 8.05528 1.82891 8.19103 1.951662 -1.704639 1.321716
|
||||||
|
Ta 6.59394 3.44619 6.83462 -0.445378 -0.730496 -3.696673
|
||||||
|
Ta 1.65312 5.15331 5.0431 -0.703206 0.151193 -0.646398
|
||||||
|
Ta 1.60774 8.12544 4.90328 -0.101304 1.629949 1.006095
|
||||||
|
Ta 1.42058 4.79056 8.10344 3.354131 3.342928 2.609888
|
||||||
|
Ta 9.92554 6.78882 6.73898 -1.110388 -1.85868 -1.874234
|
||||||
|
Ta 1.4639 8.19238 8.28284 1.738894 1.866439 0.339074
|
||||||
|
Ta 3.56301 6.81221 6.61544 -3.063945 -1.111905 1.132298
|
||||||
|
Ta 4.934 5.10947 5.11506 0.832308 -0.890416 -0.494106
|
||||||
|
Ta 8.45728 4.85519 4.78408 -1.053171 0.965832 0.968872
|
||||||
|
Ta 4.91173 8.4049 5.06479 1.33012 -0.900003 -2.085329
|
||||||
|
Ta 8.16172 8.38305 4.77586 0.217903 -0.195045 1.235079
|
||||||
|
Ta 4.96219 4.997 8.25034 -1.340837 0.253721 -0.064669
|
||||||
|
Ta 8.22081 4.83811 8.40873 2.589217 4.367823 -2.571794
|
||||||
|
Ta 5.19313 8.07977 8.4862 -3.823089 3.630743 -0.94626
|
||||||
|
Ta 6.77011 6.85567 6.82197 -2.081899 -4.511915 -4.402203
|
||||||
|
Ta 8.12043 8.25909 8.1457 3.888707 1.997353 4.680418
|
||||||
450
examples/PACKAGES/pod/Ta/XYZ/Displaced_FCC.xyz
Normal file
450
examples/PACKAGES/pod/Ta/XYZ/Displaced_FCC.xyz
Normal file
@ -0,0 +1,450 @@
|
|||||||
|
48
|
||||||
|
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.899463 stress="44324.590000000004 -88.44 -112.43 -88.44 44600.920000000006 281.49 -112.43 281.49 42648.37"
|
||||||
|
Ta 8.39872 8.3966 0.05505 0.06463 0.245549 -0.122629
|
||||||
|
Ta 2.17054 2.11769 12.51793 -1.187171 -0.130259 0.732895
|
||||||
|
Ta 2.0533 8.35895 2.13547 0.233297 0.276883 -0.580405
|
||||||
|
Ta 8.38008 2.10628 2.0551 0.08252 -0.095821 -0.260646
|
||||||
|
Ta 4.23293 0.07434 0.0467 -0.277801 -0.575764 -0.709591
|
||||||
|
Ta 6.2651 2.18178 0.00596 0.79823 -0.246753 -0.159608
|
||||||
|
Ta 6.25171 8.32714 2.06 0.878956 0.397963 0.635148
|
||||||
|
Ta 4.23709 2.08122 2.04351 -0.562206 0.342387 0.661272
|
||||||
|
Ta 0.01795 4.28026 0.03906 0.03593 -0.753743 -0.492226
|
||||||
|
Ta 2.17486 6.29122 12.54891 -0.292549 0.564337 0.480079
|
||||||
|
Ta 2.07869 4.28118 2.16843 0.802077 -0.587367 -0.741571
|
||||||
|
Ta 0.03245 6.22138 2.08055 -0.303096 1.061223 0.205298
|
||||||
|
Ta 0.05248 0.05717 4.13572 -0.808599 -0.191264 0.378476
|
||||||
|
Ta 2.07678 2.17993 4.13839 0.013435 -0.436677 0.322097
|
||||||
|
Ta 2.12704 8.36983 6.31443 -0.47643 0.64169 -0.334506
|
||||||
|
Ta 8.3705 2.08925 6.34697 0.005647 -0.087278 -0.862051
|
||||||
|
Ta 8.38688 0.07691 8.44598 -0.055963 -0.649155 -0.697661
|
||||||
|
Ta 2.01928 2.13994 8.43334 1.328975 0.162973 -0.03981
|
||||||
|
Ta 2.04284 0.00054 10.51116 0.153873 0.277763 0.303457
|
||||||
|
Ta 8.3396 2.16616 10.45414 0.471147 -0.416926 1.590978
|
||||||
|
Ta 4.14844 4.17913 12.54023 0.538274 0.344873 0.560429
|
||||||
|
Ta 6.2757 6.28315 12.58489 -0.093969 -0.269964 -0.315362
|
||||||
|
Ta 6.31105 4.1801 2.07691 -0.802185 0.349566 -0.345139
|
||||||
|
Ta 4.1932 6.35885 2.05181 -0.289199 -0.820619 0.167236
|
||||||
|
Ta 4.13608 8.35781 4.16416 0.306789 0.418729 -0.132841
|
||||||
|
Ta 6.25772 2.18015 4.23088 0.265817 -1.013408 -0.174927
|
||||||
|
Ta 6.21768 8.33441 6.28609 0.203365 0.059608 -0.446274
|
||||||
|
Ta 4.21646 2.0257 6.25407 -0.176754 0.397415 0.650479
|
||||||
|
Ta 4.11746 0.08256 8.45795 0.186491 -0.410856 0.068111
|
||||||
|
Ta 6.30974 2.0663 8.41949 -0.752342 -0.087175 -0.586156
|
||||||
|
Ta 6.3525 8.38938 10.49726 -0.44574 0.07188 0.558282
|
||||||
|
Ta 4.22552 2.10093 10.54512 -0.02775 -0.023834 -0.918408
|
||||||
|
Ta 8.31931 4.18624 4.12268 0.353673 0.002916 1.279805
|
||||||
|
Ta 2.07372 6.27335 4.24137 -0.117409 -0.2389 0.08123
|
||||||
|
Ta 2.14629 4.16947 6.30781 -0.615193 -0.022235 0.165676
|
||||||
|
Ta 8.34652 6.37659 6.30287 0.054827 -0.339782 -0.192988
|
||||||
|
Ta 0.03288 4.14327 8.42559 -0.136471 1.054922 -0.681011
|
||||||
|
Ta 2.01843 6.3563 8.36368 0.358704 -0.63918 0.366829
|
||||||
|
Ta 2.08465 4.24206 10.56487 -0.018445 0.035124 -1.175245
|
||||||
|
Ta 8.39771 6.35777 10.52103 -0.075528 -0.463245 -0.015453
|
||||||
|
Ta 4.18258 4.14181 4.17443 0.116808 0.364647 -0.254759
|
||||||
|
Ta 6.22019 6.23685 4.13448 0.381966 0.454078 0.397164
|
||||||
|
Ta 6.28851 4.24961 6.33299 0.186246 0.002802 0.096346
|
||||||
|
Ta 4.13463 6.26413 6.29428 0.495766 0.350443 0.359588
|
||||||
|
Ta 4.281 4.2574 8.39181 -0.903776 -0.621644 0.379359
|
||||||
|
Ta 6.28467 6.34316 8.44502 0.157149 0.143513 -0.095499
|
||||||
|
Ta 6.35243 4.1584 10.43469 -0.364583 0.937808 0.436386
|
||||||
|
Ta 4.17724 6.33497 10.52826 0.308567 0.162755 -0.541855
|
||||||
|
48
|
||||||
|
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.922478 stress="44249.71 -651.04 -186.65 -651.04 44112.909999999996 -1023.35 -186.65 -1023.35 43244.3"
|
||||||
|
Ta 0.06343 8.3606 12.52321 -0.696701 0.940785 0.465297
|
||||||
|
Ta 2.13463 2.12169 0.0276 -1.12333 0.576705 -0.026641
|
||||||
|
Ta 2.07364 8.36228 2.04043 -0.26239 0.268211 0.488051
|
||||||
|
Ta 8.37571 2.16668 2.14254 0.418469 -0.605551 -0.528424
|
||||||
|
Ta 4.12651 0.04419 0.00196 0.983012 -0.612252 -0.323205
|
||||||
|
Ta 6.25688 2.11357 0.01148 0.864439 -0.555613 0.554016
|
||||||
|
Ta 6.35803 0.02339 2.17882 0.004319 -0.071235 -0.60434
|
||||||
|
Ta 4.12492 2.02962 2.07119 0.768236 0.704677 0.998809
|
||||||
|
Ta 8.32267 4.2038 0.03156 0.384971 -0.156549 -0.15821
|
||||||
|
Ta 2.13999 6.25061 0.01163 0.206046 -0.408259 -0.573426
|
||||||
|
Ta 2.16033 4.27176 2.10974 -0.144662 -0.316522 0.257436
|
||||||
|
Ta 0.07325 6.34677 2.09878 -0.79538 -0.463238 0.011227
|
||||||
|
Ta 0.03163 8.35134 4.23884 0.243806 0.858804 0.059427
|
||||||
|
Ta 2.09614 2.16903 4.20803 0.184215 -0.612876 -0.414497
|
||||||
|
Ta 2.15726 8.37369 6.37727 -0.165489 0.100422 -0.659123
|
||||||
|
Ta 0.02483 2.126 6.26528 -0.175983 -0.609909 0.638816
|
||||||
|
Ta 8.38466 8.32281 8.34428 0.169266 -0.211404 0.509213
|
||||||
|
Ta 2.03906 2.07515 8.33331 0.465788 0.459079 0.436569
|
||||||
|
Ta 2.10907 0.07467 10.53386 0.194596 0.006574 -0.731867
|
||||||
|
Ta 8.33297 2.17086 10.43991 0.550055 -0.386364 0.529968
|
||||||
|
Ta 4.27897 4.1393 0.00645 0.009889 0.528282 0.483017
|
||||||
|
Ta 6.32729 6.28968 12.57566 -0.264177 0.642002 0.143135
|
||||||
|
Ta 6.36828 4.23582 2.14993 -0.643207 -0.021355 0.110192
|
||||||
|
Ta 4.26013 6.31388 2.06529 0.111216 0.212384 0.388281
|
||||||
|
Ta 4.14382 0.05221 4.19611 0.133795 -0.272342 0.110067
|
||||||
|
Ta 6.35676 2.13277 4.27931 -0.64253 -0.80079 -0.286094
|
||||||
|
Ta 6.34512 8.331 6.35294 -0.428755 0.834939 -0.239901
|
||||||
|
Ta 4.2156 2.15214 6.2277 0.270035 -0.158319 0.779826
|
||||||
|
Ta 4.21566 0.03803 8.38231 0.083944 0.274668 0.537654
|
||||||
|
Ta 6.36545 2.10057 8.38811 -0.533646 0.09587 -0.966206
|
||||||
|
Ta 6.3135 0.07881 10.48441 -0.274002 -0.668893 0.02457
|
||||||
|
Ta 4.26171 2.16526 10.52074 -0.418059 -0.459074 -0.898808
|
||||||
|
Ta 8.3812 4.12205 4.26058 0.319127 1.186909 -0.691015
|
||||||
|
Ta 2.03751 6.37506 4.22969 0.912322 -0.679112 -0.028629
|
||||||
|
Ta 2.10316 4.17066 6.25287 0.262251 0.67613 0.437224
|
||||||
|
Ta 0.01168 6.26992 6.26445 0.470148 -0.110432 0.580066
|
||||||
|
Ta 0.00065 4.25404 8.40936 0.720462 0.320078 -0.095225
|
||||||
|
Ta 2.15141 6.3154 8.39974 -0.210605 -0.239741 0.525179
|
||||||
|
Ta 2.10941 4.11716 10.53789 -0.294631 0.328036 -0.2806
|
||||||
|
Ta 0.02774 6.34503 10.55194 0.052179 -0.561462 -0.610592
|
||||||
|
Ta 4.27746 4.26322 4.25824 -0.303269 -0.080042 -0.881987
|
||||||
|
Ta 6.32942 6.36807 4.26719 -0.071872 -0.096612 -0.894702
|
||||||
|
Ta 6.34514 4.25616 6.31634 -0.236463 -0.645396 0.127271
|
||||||
|
Ta 4.26742 6.30384 6.28532 -1.015367 0.203758 -0.319441
|
||||||
|
Ta 4.19566 4.27408 8.40465 -0.669454 -1.290586 -0.449496
|
||||||
|
Ta 6.21853 6.2172 8.36939 0.704437 1.092583 0.697829
|
||||||
|
Ta 6.30129 4.2155 10.41714 0.33095 0.1172 0.467289
|
||||||
|
Ta 4.23757 6.23742 10.53163 -0.447998 0.665832 0.302002
|
||||||
|
48
|
||||||
|
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.800269 stress="44944.52 20.43 -53.49 20.43 46278.61 29.84 -53.49 29.84 42171.32"
|
||||||
|
Ta 8.39366 0.03327 12.53757 0.281471 -0.21858 0.714835
|
||||||
|
Ta 2.13799 2.17663 0.08107 -0.242623 -0.691544 -0.821606
|
||||||
|
Ta 2.1586 0.00804 2.08871 -0.840779 0.227491 0.043738
|
||||||
|
Ta 0.07616 2.11667 2.10673 -0.564953 -0.14659 -0.53106
|
||||||
|
Ta 4.15103 0.01208 0.04902 0.594481 0.453625 -0.068399
|
||||||
|
Ta 6.25134 2.11148 12.51753 0.377615 -0.192108 1.200692
|
||||||
|
Ta 6.34616 0.06815 2.1539 0.172975 -0.678259 -0.601449
|
||||||
|
Ta 4.25478 2.13099 2.16677 0.103092 -0.008648 -0.297252
|
||||||
|
Ta 8.32309 4.25914 0.06259 0.571757 -0.370889 -0.326093
|
||||||
|
Ta 2.18289 6.3341 0.04696 -0.829016 -0.174777 -0.58409
|
||||||
|
Ta 2.17634 4.18641 2.09151 -0.422429 0.255137 0.485834
|
||||||
|
Ta 0.06508 6.22975 2.07834 -0.463567 0.907706 -0.064984
|
||||||
|
Ta 0.03316 8.35006 4.12414 -0.730534 -0.238153 0.413363
|
||||||
|
Ta 2.082 2.07294 4.20331 0.425673 -0.20545 -0.321985
|
||||||
|
Ta 2.12216 0.0105 6.23718 0.020646 -0.010904 0.435072
|
||||||
|
Ta 0.03286 2.07054 6.23343 -0.520711 -0.034403 0.247056
|
||||||
|
Ta 8.36331 0.02515 8.43591 0.078206 -0.188894 -0.203212
|
||||||
|
Ta 2.01725 2.02047 8.37346 0.945609 0.479423 0.375213
|
||||||
|
Ta 2.13829 8.32424 10.45876 -0.581344 1.386424 0.908562
|
||||||
|
Ta 8.35549 2.12524 10.51529 0.852839 -0.295749 0.265562
|
||||||
|
Ta 4.16491 4.22554 0.0009 0.715672 -0.095676 -0.213922
|
||||||
|
Ta 6.22371 6.32022 12.53036 0.187246 0.040385 0.908943
|
||||||
|
Ta 6.36757 4.22353 2.09189 -0.874971 0.203062 0.00729
|
||||||
|
Ta 4.13315 6.3638 2.09505 0.977658 -0.635482 0.37092
|
||||||
|
Ta 4.23722 8.33801 4.14924 0.176574 0.229478 0.507526
|
||||||
|
Ta 6.35365 2.15131 4.17453 0.12327 -0.302231 0.057467
|
||||||
|
Ta 6.24548 0.08185 6.31737 0.13665 -0.415086 -0.30141
|
||||||
|
Ta 4.2241 2.07465 6.23581 0.013977 0.192163 0.497879
|
||||||
|
Ta 4.19905 8.3678 8.46852 0.198161 0.792819 -0.702669
|
||||||
|
Ta 6.2848 2.06186 8.4824 -0.027942 0.482082 -0.848532
|
||||||
|
Ta 6.29377 8.32663 10.54116 0.105969 0.400999 0.031916
|
||||||
|
Ta 4.27399 2.1012 10.56089 -1.346927 0.176649 -0.650846
|
||||||
|
Ta 0.04908 4.20115 4.17826 0.10887 0.65821 0.312297
|
||||||
|
Ta 2.06654 6.36455 4.27901 0.165742 -0.555047 -0.271572
|
||||||
|
Ta 2.17095 4.16446 6.22477 -0.421266 -0.000369 0.715516
|
||||||
|
Ta 8.32881 6.3256 6.36766 0.454331 0.163972 -0.301611
|
||||||
|
Ta 0.05742 4.18749 8.33872 0.082852 0.081218 0.003436
|
||||||
|
Ta 2.15697 6.37663 8.42585 -0.958747 -0.720851 -0.438235
|
||||||
|
Ta 2.03852 4.15529 10.56738 0.183579 0.144348 -0.516283
|
||||||
|
Ta 0.0099 6.30552 10.54233 0.385985 -0.309035 -0.170827
|
||||||
|
Ta 4.16427 4.18342 4.16227 0.140605 0.544738 -0.035124
|
||||||
|
Ta 6.24236 6.2516 4.26779 0.391419 0.304507 -0.502905
|
||||||
|
Ta 6.3071 4.18976 6.23024 -0.166338 -0.369336 0.911871
|
||||||
|
Ta 4.13743 6.24505 6.36665 0.716072 0.416956 -0.252837
|
||||||
|
Ta 4.20011 4.24099 8.46012 -0.222169 -0.850244 0.096683
|
||||||
|
Ta 6.34341 6.33047 8.43181 -0.209113 -0.500978 -0.235576
|
||||||
|
Ta 6.38029 4.16076 10.48343 -0.380969 0.906191 -0.2817
|
||||||
|
Ta 4.17561 6.36228 10.50253 0.115399 -1.2383 0.032512
|
||||||
|
48
|
||||||
|
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-556.196151 stress="44094.64 176.91000000000003 257.40000000000003 176.91000000000003 41950.53 439.89 257.40000000000003 439.89 40028.060000000005"
|
||||||
|
Ta 8.37577 0.07732 12.54307 0.193396 -0.499329 -0.077718
|
||||||
|
Ta 2.15528 2.07008 0.06672 -0.32228 0.17168 -0.769823
|
||||||
|
Ta 2.17608 0.01156 2.06262 -0.575545 -0.144242 0.553705
|
||||||
|
Ta 8.36759 2.03815 2.01865 0.158421 0.357495 0.477149
|
||||||
|
Ta 4.25295 8.39299 0.01959 -0.129413 -0.3983 -0.769823
|
||||||
|
Ta 6.3041 2.15126 12.55831 -0.100908 -0.537014 0.579287
|
||||||
|
Ta 6.31819 8.348 2.11631 -0.47465 0.826061 -0.151195
|
||||||
|
Ta 4.12134 2.08818 2.01802 1.198272 0.44388 0.857287
|
||||||
|
Ta 0.08271 4.2036 12.59844 -0.118028 0.163914 0.431759
|
||||||
|
Ta 2.01753 6.35781 0.0714 0.494708 -0.055352 -1.028673
|
||||||
|
Ta 2.08391 4.19281 2.14837 -0.158375 0.168457 0.181091
|
||||||
|
Ta 8.38687 6.38119 2.07973 0.392875 -0.502905 0.230173
|
||||||
|
Ta 1e-05 8.39354 4.1693 0.107276 0.205353 0.093359
|
||||||
|
Ta 2.08062 2.07046 4.21883 0.026291 0.31706 0.006631
|
||||||
|
Ta 2.05743 8.3971 6.26987 -0.209663 0.356146 0.194858
|
||||||
|
Ta 8.34982 2.15852 6.27812 0.272828 -0.518433 0.131469
|
||||||
|
Ta 0.043 0.03735 8.38109 -0.323399 0.174941 0.265006
|
||||||
|
Ta 2.1683 2.12031 8.32959 -0.372149 0.123767 0.247418
|
||||||
|
Ta 2.03915 0.06596 10.44595 0.608304 -0.370142 0.153462
|
||||||
|
Ta 0.0392 2.15708 10.57335 -0.077003 -0.470665 -0.584646
|
||||||
|
Ta 4.18371 4.19955 12.55926 -0.371136 0.959833 0.363516
|
||||||
|
Ta 6.365 6.38013 0.00232 -0.186193 -0.847087 -0.020211
|
||||||
|
Ta 6.34421 4.17285 2.04012 -0.364574 0.228708 0.09004
|
||||||
|
Ta 4.18677 6.32858 2.09014 0.198032 -0.567994 -0.060119
|
||||||
|
Ta 4.19831 0.06384 4.24991 0.200299 -0.125509 -0.197675
|
||||||
|
Ta 6.33101 2.08404 4.1756 -0.576465 0.148029 -0.203471
|
||||||
|
Ta 6.36187 8.33375 6.27465 0.032174 0.074865 0.331846
|
||||||
|
Ta 4.24224 2.04345 6.36746 0.424152 0.728418 -0.803879
|
||||||
|
Ta 4.20469 0.06736 8.35055 -0.071691 -0.324778 0.714795
|
||||||
|
Ta 6.36637 2.08974 8.39588 -0.27761 0.003974 0.2077
|
||||||
|
Ta 6.31852 8.34416 10.47042 0.145941 0.789314 -0.172407
|
||||||
|
Ta 4.26553 2.13504 10.56332 -0.447518 -0.543415 -0.681653
|
||||||
|
Ta 8.33751 4.1766 4.23019 0.47446 0.317403 -0.677715
|
||||||
|
Ta 2.12185 6.34879 4.19992 -0.160765 -0.306315 -0.189165
|
||||||
|
Ta 2.09925 4.22625 6.27971 0.035143 -0.18736 -0.177238
|
||||||
|
Ta 0.02185 6.34185 6.33585 -0.259106 -0.451908 -0.098487
|
||||||
|
Ta 0.00789 4.15479 8.43241 -0.172733 -0.036282 -0.42258
|
||||||
|
Ta 2.06258 6.26646 8.37821 0.360506 0.29163 0.464662
|
||||||
|
Ta 2.07183 4.15654 10.44613 0.797909 0.375531 0.441052
|
||||||
|
Ta 8.37673 6.24695 10.43381 0.470094 0.350637 0.295661
|
||||||
|
Ta 4.1818 4.18462 4.22566 0.403165 -0.221054 0.018898
|
||||||
|
Ta 6.30127 6.32098 4.14566 -0.247024 -0.429369 0.397465
|
||||||
|
Ta 6.37389 4.25506 6.30113 -0.825718 0.356737 0.021921
|
||||||
|
Ta 4.14506 6.37217 6.33119 0.524226 -0.464019 -0.33404
|
||||||
|
Ta 4.2507 4.22408 8.38434 -0.07311 -0.474256 -0.097241
|
||||||
|
Ta 6.22906 6.29278 8.44824 0.607511 0.08044 -0.657565
|
||||||
|
Ta 6.31263 4.16515 10.53822 -0.023348 0.504182 -0.060435
|
||||||
|
Ta 4.25683 6.33642 10.47293 -1.207578 -0.04273 0.485548
|
||||||
|
48
|
||||||
|
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.488929 stress="49282.159999999996 -336.55 1149.4 -336.55 47874.28 103.05 1149.4 103.05 42424.24"
|
||||||
|
Ta 0.03512 8.32736 0.04735 0.195543 1.082051 -0.703584
|
||||||
|
Ta 2.11581 2.13939 0.01641 0.073477 -0.45744 0.514192
|
||||||
|
Ta 2.07079 8.37632 2.08792 0.676688 0.377328 0.179098
|
||||||
|
Ta 8.35783 2.03849 2.1809 0.908543 1.149934 -0.889987
|
||||||
|
Ta 4.1959 8.34696 12.58734 -0.535175 0.46913 0.038878
|
||||||
|
Ta 6.26437 2.08135 0.07679 0.299386 0.583712 -0.602461
|
||||||
|
Ta 6.37037 0.01366 2.02106 -1.294312 -0.635008 0.710817
|
||||||
|
Ta 4.24611 2.17769 2.0911 -0.680948 -0.985152 -0.181143
|
||||||
|
Ta 0.07372 4.12817 12.59093 -0.441435 0.019262 0.248804
|
||||||
|
Ta 2.06857 6.35351 0.07211 0.019431 -0.602725 -1.010885
|
||||||
|
Ta 2.08855 4.27095 2.1785 0.282438 -0.433272 -0.555293
|
||||||
|
Ta 8.32144 6.22087 2.0537 0.410783 0.004178 0.562681
|
||||||
|
Ta 8.38888 8.37714 4.11943 0.308962 -0.309358 1.164082
|
||||||
|
Ta 2.14887 2.13908 4.15126 -0.277118 -0.404867 0.461854
|
||||||
|
Ta 2.17928 0.06945 6.33693 -0.935206 0.091758 0.125678
|
||||||
|
Ta 8.33101 2.14872 6.25637 0.561863 -0.262483 -0.416106
|
||||||
|
Ta 0.04108 0.06912 8.45283 -0.702254 -0.942391 -0.611289
|
||||||
|
Ta 2.03186 2.1051 8.47317 0.838748 0.336408 -1.260827
|
||||||
|
Ta 2.03098 0.04717 10.43185 0.916049 -0.870293 0.557485
|
||||||
|
Ta 0.04291 2.11193 10.50269 -1.3273 0.203866 0.673734
|
||||||
|
Ta 4.14453 4.27665 12.57389 -0.213966 -0.473756 0.070353
|
||||||
|
Ta 6.32205 6.30175 0.07023 -0.132763 -0.567711 -0.903952
|
||||||
|
Ta 6.21861 4.20945 2.09303 0.67931 0.016608 -0.165874
|
||||||
|
Ta 4.17333 6.29865 2.04198 0.497926 0.362234 0.845656
|
||||||
|
Ta 4.15271 8.31825 4.24383 0.677104 0.920677 -1.089099
|
||||||
|
Ta 6.3722 2.05801 4.12152 -0.64023 -0.357381 0.702795
|
||||||
|
Ta 6.27712 8.34356 6.37931 0.466257 0.752415 -0.704172
|
||||||
|
Ta 4.23102 2.13963 6.26783 -0.008734 -0.194259 0.29676
|
||||||
|
Ta 4.24458 8.3949 8.41406 -0.466657 0.049088 0.415361
|
||||||
|
Ta 6.27345 2.10269 8.33365 0.108823 0.031661 0.455912
|
||||||
|
Ta 6.25209 0.06243 10.5671 0.797058 -0.392281 -0.266682
|
||||||
|
Ta 4.2291 2.06722 10.51411 -0.167331 0.154586 0.125317
|
||||||
|
Ta 0.08155 4.27803 4.14262 -0.411464 -0.432115 0.501631
|
||||||
|
Ta 2.14772 6.356 4.24419 -0.424297 -0.329112 -0.005029
|
||||||
|
Ta 2.16225 4.21453 6.37281 -0.085025 -0.301886 -0.275683
|
||||||
|
Ta 8.3388 6.27522 6.25427 0.960965 0.503338 0.576671
|
||||||
|
Ta 8.34558 4.21909 8.35011 -0.19525 0.229496 0.190219
|
||||||
|
Ta 2.1414 6.25722 8.39529 -0.406155 0.495631 -0.072931
|
||||||
|
Ta 2.0676 4.16509 10.42654 0.162024 0.547732 0.361796
|
||||||
|
Ta 0.02779 6.27183 10.57064 -0.481675 -0.102235 -0.668364
|
||||||
|
Ta 4.27167 4.12358 4.18383 -0.624257 0.830488 0.131313
|
||||||
|
Ta 6.32831 6.30033 4.23746 -0.368349 0.352357 -1.043225
|
||||||
|
Ta 6.26272 4.22118 6.22845 0.153851 -0.400134 0.035347
|
||||||
|
Ta 4.22203 6.31398 6.22074 -0.268132 -0.584423 0.698344
|
||||||
|
Ta 4.25894 4.24103 8.47645 -0.353687 -0.638133 -0.793996
|
||||||
|
Ta 6.25491 6.2908 8.36135 0.799557 0.331093 0.79638
|
||||||
|
Ta 6.21723 4.19649 10.48535 1.309309 -0.431997 0.676066
|
||||||
|
Ta 4.26927 6.21862 10.51505 -0.662374 1.213381 0.103354
|
||||||
|
48
|
||||||
|
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-556.027926 stress="43564.39 -49.54 -99.3 -49.54 45432.35 275.06 -99.3 275.06 40185.14"
|
||||||
|
Ta 8.34497 8.34551 12.5956 0.712799 0.267536 -0.153036
|
||||||
|
Ta 2.0558 2.04577 0.01276 0.261385 -0.290707 -0.127804
|
||||||
|
Ta 2.06838 8.37737 2.16659 0.672547 0.395646 -1.312629
|
||||||
|
Ta 0.00359 2.05074 2.15226 -0.320824 0.421623 -0.432403
|
||||||
|
Ta 4.26826 8.33822 0.02108 -0.755392 0.804853 0.059577
|
||||||
|
Ta 6.33489 2.131 12.53088 -0.426566 -0.592698 0.445778
|
||||||
|
Ta 6.25404 0.03209 2.05073 0.258429 0.220942 0.825671
|
||||||
|
Ta 4.16384 2.13978 2.12517 0.060709 -0.255028 -0.249772
|
||||||
|
Ta 8.36731 4.13909 0.0525 0.331667 0.645722 -0.10797
|
||||||
|
Ta 2.15375 6.29902 0.04207 -0.223718 0.33025 -0.423847
|
||||||
|
Ta 2.11926 4.2113 2.04 0.077389 -0.274763 0.060731
|
||||||
|
Ta 0.06324 6.29457 2.13106 -0.639548 -0.256039 -0.611666
|
||||||
|
Ta 0.0522 8.3415 4.1171 -0.688958 0.522915 0.942873
|
||||||
|
Ta 2.07655 2.17403 4.20011 -0.235656 -0.209697 0.072817
|
||||||
|
Ta 2.1497 8.34384 6.3073 -0.390747 0.045154 -0.212304
|
||||||
|
Ta 0.02961 2.09814 6.34863 -0.334421 -0.350008 -0.633984
|
||||||
|
Ta 0.07703 0.06114 8.42699 -0.48162 -0.529725 -0.105918
|
||||||
|
Ta 2.1146 2.08725 8.35955 0.000134 0.091763 0.144876
|
||||||
|
Ta 2.17879 0.01668 10.42251 -0.327921 -0.945931 0.74699
|
||||||
|
Ta 0.01535 2.14423 10.49771 0.421563 -0.107154 0.042196
|
||||||
|
Ta 4.24355 4.14389 12.57727 -0.490707 -0.151469 0.150492
|
||||||
|
Ta 6.30703 6.31257 0.03364 0.317513 -0.514173 0.21469
|
||||||
|
Ta 6.21957 4.24141 2.11393 0.747501 -0.932063 -0.27685
|
||||||
|
Ta 4.27447 6.25375 2.16537 -0.54996 0.359185 -0.634042
|
||||||
|
Ta 4.13684 8.3759 4.1221 0.976955 0.422783 0.46928
|
||||||
|
Ta 6.31913 2.1596 4.19723 -0.042125 -0.448326 0.0636
|
||||||
|
Ta 6.32938 0.03364 6.23358 0.112289 -0.022674 -0.410219
|
||||||
|
Ta 4.15414 2.02652 6.21831 0.551165 0.522365 0.208895
|
||||||
|
Ta 4.28152 8.39237 8.35103 -0.247267 -0.367146 -0.056108
|
||||||
|
Ta 6.31596 2.06768 8.44393 -0.115638 0.184021 -0.398675
|
||||||
|
Ta 6.3285 8.32779 10.51057 -0.165051 0.47747 -0.199364
|
||||||
|
Ta 4.12563 2.0398 10.42566 0.443476 0.125337 0.61432
|
||||||
|
Ta 8.38026 4.1908 4.13874 0.589643 0.264679 0.088241
|
||||||
|
Ta 2.17116 6.35301 4.11791 -0.570772 -1.315435 0.985555
|
||||||
|
Ta 2.03626 4.1604 6.34457 0.154161 0.572819 -0.628519
|
||||||
|
Ta 8.38985 6.30508 6.28594 0.326379 0.413925 -0.417146
|
||||||
|
Ta 8.36103 4.20342 8.38265 -0.217143 0.101356 0.728482
|
||||||
|
Ta 2.08955 6.26468 8.3173 0.243414 0.178383 0.814981
|
||||||
|
Ta 2.15221 4.23276 10.51632 -0.473082 0.143977 0.127608
|
||||||
|
Ta 8.36864 6.28423 10.50391 0.518348 -0.281377 0.03593
|
||||||
|
Ta 4.17037 4.21177 4.21967 -0.156993 -0.293509 0.422478
|
||||||
|
Ta 6.32577 6.23846 4.15284 0.005152 0.74102 0.318444
|
||||||
|
Ta 6.34611 4.25945 6.31433 -0.335588 -0.895129 0.197851
|
||||||
|
Ta 4.21525 6.23105 6.29066 0.022941 0.346622 -0.028249
|
||||||
|
Ta 4.1532 4.14295 8.36799 0.730355 0.232327 -0.123611
|
||||||
|
Ta 6.32703 6.37247 8.32622 -0.158654 -0.470012 0.487803
|
||||||
|
Ta 6.2491 4.16576 10.55905 0.217972 0.346985 -0.975743
|
||||||
|
Ta 4.26539 6.24873 10.54677 -0.405539 0.323408 -0.750301
|
||||||
|
48
|
||||||
|
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.968399 stress="43047.68 454.90999999999997 -179.26 454.90999999999997 45952.240000000005 326.2 -179.26 326.2 41269.62"
|
||||||
|
Ta 8.33107 8.3509 0.0015 0.920711 0.047635 0.466085
|
||||||
|
Ta 2.15215 2.06155 0.00638 0.013766 0.114377 0.114976
|
||||||
|
Ta 2.17243 8.36545 2.15847 -0.432619 0.744561 -0.543999
|
||||||
|
Ta 0.00213 2.13268 2.0346 0.046002 -1.061264 0.961179
|
||||||
|
Ta 4.23222 0.05817 12.55891 -0.409962 -0.778639 -0.063284
|
||||||
|
Ta 6.26764 2.04607 0.0766 -0.214809 0.598564 -0.689581
|
||||||
|
Ta 6.24022 8.35975 2.09956 0.446009 0.343529 0.506397
|
||||||
|
Ta 4.25858 2.10916 2.17653 -0.950565 0.012664 -0.279387
|
||||||
|
Ta 8.36413 4.13793 0.03804 0.227157 0.360461 -0.615113
|
||||||
|
Ta 2.07699 6.23218 0.02357 -0.035908 0.836465 0.1878
|
||||||
|
Ta 2.04438 4.13335 2.10915 0.215365 0.362086 -0.128602
|
||||||
|
Ta 8.34053 6.35158 2.10339 0.192164 -0.413234 -0.37135
|
||||||
|
Ta 8.39644 8.33273 4.21315 -0.029012 0.821143 -0.309048
|
||||||
|
Ta 2.05049 2.18199 4.27857 -0.15645 -0.41091 -0.813722
|
||||||
|
Ta 2.10797 0.00795 6.24152 -0.317156 -0.701413 0.424479
|
||||||
|
Ta 0.00876 2.1029 6.29925 -0.221688 -0.231517 -0.287747
|
||||||
|
Ta 0.00111 8.39169 8.41011 0.358727 -0.010756 -0.601951
|
||||||
|
Ta 2.07824 2.14165 8.32985 0.262314 -0.445469 0.887731
|
||||||
|
Ta 2.04556 0.08072 10.52474 0.5264 -0.285219 -0.083721
|
||||||
|
Ta 8.37798 2.01756 10.54116 -0.140639 1.218338 -0.186234
|
||||||
|
Ta 4.12695 4.2567 0.0353 0.753601 -0.317693 0.037295
|
||||||
|
Ta 6.32498 6.30315 0.03712 -0.388071 -0.337876 -0.313802
|
||||||
|
Ta 6.30962 4.14127 2.13365 -0.135269 0.601454 0.056099
|
||||||
|
Ta 4.23315 6.34774 2.12982 -0.212883 -0.527314 -0.160335
|
||||||
|
Ta 4.19249 0.03152 4.23264 -0.076723 -0.943434 0.376392
|
||||||
|
Ta 6.23832 2.03393 4.19631 1.15411 0.515942 0.335054
|
||||||
|
Ta 6.34797 8.36641 6.29619 -0.34515 0.166198 -0.034551
|
||||||
|
Ta 4.17707 2.07642 6.27401 0.591806 0.420296 0.519899
|
||||||
|
Ta 4.21362 8.37068 8.38105 -0.080896 0.523146 -0.053202
|
||||||
|
Ta 6.36717 2.12038 8.33147 -0.401482 -0.340538 0.569328
|
||||||
|
Ta 6.37677 8.37217 10.48208 -0.574779 0.057651 -0.218756
|
||||||
|
Ta 4.263 2.08575 10.46917 0.085217 0.16737 -0.392696
|
||||||
|
Ta 0.00308 4.25945 4.25831 -0.216132 -0.940307 -0.693366
|
||||||
|
Ta 2.02019 6.29183 4.12359 0.782573 -0.22301 0.653063
|
||||||
|
Ta 2.13428 4.1517 6.3785 0.043308 1.139429 -0.121789
|
||||||
|
Ta 8.35004 6.21881 6.28464 1.158421 0.740718 0.664429
|
||||||
|
Ta 8.39923 4.25788 8.41667 0.108854 -0.46318 0.567778
|
||||||
|
Ta 2.14057 6.3406 8.46909 -0.263525 0.035096 -0.867844
|
||||||
|
Ta 2.1474 4.23778 10.49162 -0.289223 -1.035858 0.015625
|
||||||
|
Ta 0.0553 6.25623 10.45097 -0.282479 0.0763 0.811523
|
||||||
|
Ta 4.15104 4.23317 4.16596 0.281648 0.167552 0.379349
|
||||||
|
Ta 6.33045 6.25832 4.24115 -0.699707 0.07144 -0.17646
|
||||||
|
Ta 6.37853 4.15779 6.33602 -1.073636 -0.112077 -0.599552
|
||||||
|
Ta 4.1996 6.23651 6.33229 -0.262227 0.289885 -0.585827
|
||||||
|
Ta 4.28008 4.27309 8.43274 -0.041823 -0.686192 -0.088247
|
||||||
|
Ta 6.33862 6.31947 8.39033 -0.051946 -0.054734 0.085119
|
||||||
|
Ta 6.30961 4.25884 10.56206 0.075121 -0.542769 0.057588
|
||||||
|
Ta 4.20876 6.32794 10.48641 0.061486 0.431101 0.602978
|
||||||
|
48
|
||||||
|
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-556.047132 stress="42983.7 837.4200000000001 145.2 837.4200000000001 43867.59 -1054.67 145.2 -1054.67 42053.840000000004"
|
||||||
|
Ta 8.35391 0.02768 12.53195 0.2996 0.097159 -0.189691
|
||||||
|
Ta 2.09406 2.10567 12.58345 -0.566566 -0.276803 -0.258138
|
||||||
|
Ta 2.0736 8.3527 2.13624 0.431138 0.069631 -0.176146
|
||||||
|
Ta 0.07104 2.02659 2.16207 -0.798628 0.179308 -0.911212
|
||||||
|
Ta 4.24337 0.07189 0.06066 -0.667104 -1.01187 -0.253714
|
||||||
|
Ta 6.24014 2.08636 12.54857 0.783637 0.195082 0.154676
|
||||||
|
Ta 6.33344 8.39148 2.02558 -0.303788 0.247493 1.015414
|
||||||
|
Ta 4.16535 2.06646 2.04504 0.073468 0.186828 0.468777
|
||||||
|
Ta 8.32677 4.23996 0.02711 0.81379 -0.478646 0.053713
|
||||||
|
Ta 2.08781 6.37504 12.59133 0.032354 -0.135994 0.303608
|
||||||
|
Ta 2.06443 4.14688 2.08857 -0.166601 0.775039 -0.532869
|
||||||
|
Ta 8.38638 6.37661 2.05779 -0.182172 -0.557039 0.479008
|
||||||
|
Ta 8.37411 8.39962 4.27195 0.241148 -0.01589 -0.246337
|
||||||
|
Ta 2.10985 2.13127 4.13256 0.516219 -0.39379 1.293154
|
||||||
|
Ta 2.14384 0.00652 6.34882 0.125171 0.286979 -0.653648
|
||||||
|
Ta 8.34346 2.03521 6.31512 0.018758 0.590464 0.348758
|
||||||
|
Ta 0.03525 8.32946 8.41429 -0.219143 0.55592 0.013803
|
||||||
|
Ta 2.12988 2.0852 8.36064 -0.099944 0.308003 0.252642
|
||||||
|
Ta 2.08083 8.32403 10.45611 0.15963 0.438777 0.611576
|
||||||
|
Ta 0.02857 2.10046 10.46488 0.00465 0.06223 -0.163579
|
||||||
|
Ta 4.12633 4.25698 12.56375 -0.253803 -0.345212 0.164038
|
||||||
|
Ta 6.24339 6.25677 0.07703 0.214297 0.405605 -0.193076
|
||||||
|
Ta 6.23523 4.15385 2.04007 0.673655 -0.032667 0.435699
|
||||||
|
Ta 4.23419 6.22194 2.15425 -0.259175 0.88278 -0.155619
|
||||||
|
Ta 4.19632 0.02098 4.26019 0.256837 0.15204 -0.517119
|
||||||
|
Ta 6.2787 2.16315 4.12282 -0.232405 -0.499866 0.253482
|
||||||
|
Ta 6.34721 8.31974 6.30085 -0.979334 0.910385 0.303536
|
||||||
|
Ta 4.28154 2.17035 6.32716 -0.15794 -0.615192 -0.1244
|
||||||
|
Ta 4.18199 8.39045 8.46612 0.325504 0.011668 -0.623247
|
||||||
|
Ta 6.26218 2.04661 8.48258 0.1676 0.725305 -0.25923
|
||||||
|
Ta 6.23956 8.33727 10.47655 0.418626 0.454527 0.207051
|
||||||
|
Ta 4.15476 2.10491 10.56002 -0.313925 0.116788 -0.527027
|
||||||
|
Ta 0.01924 4.13985 4.22933 -0.14445 0.528571 -0.009114
|
||||||
|
Ta 2.08713 6.26332 4.12939 -0.556542 0.338386 0.377019
|
||||||
|
Ta 2.15091 4.23252 6.31161 -0.453388 -0.485864 -0.240866
|
||||||
|
Ta 0.01574 6.34253 6.34105 0.560159 -0.626169 -0.553544
|
||||||
|
Ta 0.06165 4.27339 8.34091 -0.693509 -0.695001 0.015426
|
||||||
|
Ta 2.17693 6.29896 8.40088 -0.096806 0.060357 0.058203
|
||||||
|
Ta 2.04233 4.27207 10.49743 -0.170105 0.047304 0.328134
|
||||||
|
Ta 8.326 6.32148 10.47975 0.051179 -0.370901 0.321938
|
||||||
|
Ta 4.17478 4.27838 4.20752 -0.040763 -0.935827 -0.576582
|
||||||
|
Ta 6.33594 6.28787 4.27554 0.307038 0.027247 -1.208419
|
||||||
|
Ta 6.22034 4.2468 6.22637 0.65603 -0.422269 1.121308
|
||||||
|
Ta 4.16145 6.31917 6.2391 0.094184 0.321459 0.407157
|
||||||
|
Ta 4.14417 4.25682 8.46183 0.755121 -0.328996 0.17207
|
||||||
|
Ta 6.30692 6.29958 8.38648 -0.576112 -0.600141 0.013593
|
||||||
|
Ta 6.30183 4.19292 10.57602 0.207371 0.051704 -0.883456
|
||||||
|
Ta 4.25713 6.3237 10.54986 -0.254962 -0.198902 0.083246
|
||||||
|
48
|
||||||
|
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.747848 stress="44613.38 397.28000000000003 -242.23 397.28000000000003 46401.21 -102.86 -242.23 -102.86 43613.280000000006"
|
||||||
|
Ta 0.02479 8.34418 0.01275 -0.16642 0.336623 -0.17578
|
||||||
|
Ta 2.12361 2.14989 0.01237 -0.405458 -0.253401 -0.541818
|
||||||
|
Ta 2.15668 0.05545 2.03048 -1.000877 -0.537193 0.264476
|
||||||
|
Ta 8.38488 2.15096 2.04122 -0.226412 -0.742284 -0.216619
|
||||||
|
Ta 4.26822 0.07709 0.05369 -1.051454 -0.974093 -0.658846
|
||||||
|
Ta 6.22169 2.03316 12.57305 1.255557 0.920651 0.507841
|
||||||
|
Ta 6.25622 8.38573 2.18037 0.795872 0.410847 -0.509558
|
||||||
|
Ta 4.16678 2.07023 2.1321 0.423587 0.619136 0.258117
|
||||||
|
Ta 0.05908 4.28115 12.57632 -0.514548 -0.229495 0.223581
|
||||||
|
Ta 2.15681 6.25911 12.52611 -0.187265 0.793507 0.590029
|
||||||
|
Ta 2.10607 4.20234 2.1649 -0.204517 0.52787 -0.182255
|
||||||
|
Ta 8.33964 6.36799 2.06365 0.524674 -0.464522 0.434211
|
||||||
|
Ta 8.32432 8.32625 4.27611 0.592658 0.021054 -0.297495
|
||||||
|
Ta 2.02168 2.04529 4.16312 0.026264 -0.221166 0.743869
|
||||||
|
Ta 2.16588 0.04144 6.35945 -0.460731 -0.235445 -0.58949
|
||||||
|
Ta 0.01204 2.05369 6.35048 0.259091 0.326814 -0.495643
|
||||||
|
Ta 0.01039 0.00368 8.3336 -0.673018 -0.236784 0.607724
|
||||||
|
Ta 2.0362 2.11502 8.41459 0.695682 0.392328 0.347056
|
||||||
|
Ta 2.06078 8.33946 10.46227 0.422497 0.624614 0.395156
|
||||||
|
Ta 8.39011 2.13863 10.50323 0.037882 -0.407402 0.601189
|
||||||
|
Ta 4.20505 4.24743 0.06234 -0.328867 -0.887587 -0.011584
|
||||||
|
Ta 6.2258 6.25659 0.00484 0.425855 0.635452 0.199651
|
||||||
|
Ta 6.25834 4.14378 2.03463 0.154989 0.155997 0.516394
|
||||||
|
Ta 4.15865 6.35101 2.06568 0.13635 -0.562846 0.542472
|
||||||
|
Ta 4.24566 0.03553 4.16912 -0.27687 0.238692 0.561637
|
||||||
|
Ta 6.36116 2.13477 4.23864 -0.0672 0.263837 -0.212871
|
||||||
|
Ta 6.28832 0.03663 6.33587 -0.054626 -0.825117 0.073016
|
||||||
|
Ta 4.26921 2.03519 6.33887 -0.525339 0.940356 -0.102505
|
||||||
|
Ta 4.20405 0.04164 8.423 0.312009 0.161766 0.440029
|
||||||
|
Ta 6.3561 2.16604 8.38015 -0.556637 -0.443675 0.656518
|
||||||
|
Ta 6.22231 0.06354 10.57462 0.749122 -0.629719 -0.896467
|
||||||
|
Ta 4.23446 2.05368 10.5626 -0.759888 0.841158 -0.975855
|
||||||
|
Ta 0.00046 4.14735 4.18932 0.123745 1.012572 -0.167229
|
||||||
|
Ta 2.18129 6.36027 4.19805 -0.666359 0.064525 -0.022031
|
||||||
|
Ta 2.07916 4.25676 6.35081 0.158957 -0.818787 -0.400517
|
||||||
|
Ta 8.3474 6.21802 6.35914 0.325132 0.928801 -0.633002
|
||||||
|
Ta 8.32754 4.20214 8.39946 0.837886 0.30854 0.750161
|
||||||
|
Ta 2.08917 6.30707 8.37548 -0.142599 -0.403183 0.505543
|
||||||
|
Ta 2.09792 4.22452 10.55581 0.108204 -0.342607 -0.998745
|
||||||
|
Ta 8.34488 6.35512 10.47699 0.002323 -0.149774 0.008416
|
||||||
|
Ta 4.12138 4.12799 4.23746 0.523048 0.17672 0.272443
|
||||||
|
Ta 6.23634 6.28138 4.16996 -0.092966 -0.776434 0.306905
|
||||||
|
Ta 6.36952 4.2719 6.36773 -1.008562 -0.323291 -1.151597
|
||||||
|
Ta 4.13873 6.36014 6.35862 0.771311 -0.156347 -0.591177
|
||||||
|
Ta 4.2281 4.26918 8.35417 -0.447945 -1.108738 0.194339
|
||||||
|
Ta 6.2637 6.27914 8.44271 -0.036946 0.834555 0.001538
|
||||||
|
Ta 6.25795 4.26254 10.56883 0.196157 -0.749479 0.01619
|
||||||
|
Ta 4.19511 6.21799 10.50605 -0.003346 0.942955 -0.187417
|
||||||
400
examples/PACKAGES/pod/Ta/XYZ/Elastic_BCC.xyz
Normal file
400
examples/PACKAGES/pod/Ta/XYZ/Elastic_BCC.xyz
Normal file
@ -0,0 +1,400 @@
|
|||||||
|
2
|
||||||
|
Lattice = "3.31180000305 0.0 0.0 0.0131999999285 3.32649993896 0.0 -0.00789999961853 -0.00710000004619 3.30480003357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689367 stress="4063.55 -2978.6600000000003 1761.76 -2978.6600000000003 -667.64 1596.31 1761.76 1596.31 6346.89"
|
||||||
|
Ta 0.0 0.0 0.0 -0.00044 3e-06 -2e-06
|
||||||
|
Ta 1.6585 1.6597 1.6524 0.00044 -3e-06 2e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.31170010567 0.0 0.0 -0.00419999985024 3.30890011787 0.0 -0.00920000020415 -0.0154999997467 3.328799963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689888 stress="1032.59 906.63 2045.1999999999998 906.63 1918.6499999999999 3453.7599999999998 2045.1999999999998 3453.7599999999998 -4437.12"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000436 -1e-06 -2e-06
|
||||||
|
Ta 1.6491 1.6467 1.6644 0.000436 1e-06 2e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.3111000061 0.0 0.0 0.00810000021011 3.3273999691 0.0 -0.00889999978244 0.00870000012219 3.31040000916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689996 stress="1447.25 -1793.1 1960.95 -1793.1 -3771.35 -1928.0900000000001 1960.95 -1928.0900000000001 1685.23"
|
||||||
|
Ta 0.0 0.0 0.0 0.000438 -0.000443 5e-06
|
||||||
|
Ta 1.6552 1.668 1.6552 -0.000438 0.000443 -5e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.32399988174 0.0 0.0 -0.00179999996908 3.32139992714 0.0 -0.00359999993816 -0.00600000005215 3.31699991226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690957 stress="-9165.53 392.27 787.5 392.27 -8350.429999999998 1310.7 787.5 1310.7 -6953.2"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.6593 1.6577 1.6585 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.31089997292 0.0 0.0 0.0124000003561 3.32559990883 0.0 -0.001200000057 -0.0124000003561 3.3341999054" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690521 stress="-8949.18 -2681.52 276.69 -2681.52 -13545.81 2724.27 276.69 2724.27 -16201.730000000001"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000423 3e-06 0.0
|
||||||
|
Ta 1.661 1.6566 1.6671 0.000423 -3e-06 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.30999994278 0.0 0.0 0.0110999997705 3.33330011368 0.0 0.00200000009499 -0.00749999983236 3.33319997787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69038 stress="-11410.16 -2387.02 -421.38 -2387.02 -18621.670000000002 1636.99 -421.38 1636.99 -18577.07"
|
||||||
|
Ta 0.0 0.0 0.0 0.000419 -3e-06 -1e-06
|
||||||
|
Ta 1.6616 1.6629 1.6666 -0.000419 3e-06 1e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.31480002403 0.0 0.0 -0.00130000000354 3.30679988861 0.0 0.0152000002563 -0.00179999996908 3.31760001183" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689202 stress="4967.67 296.10999999999996 -3428.94 296.10999999999996 7593.91 406.16 -3428.94 406.16 4075.8900000000003"
|
||||||
|
Ta 0.0 0.0 0.0 0.000444 0.0 -4e-06
|
||||||
|
Ta 1.6644 1.6525 1.6588 -0.000444 0.0 4e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.30529999733 0.0 0.0 -0.00170000002254 3.32520008087 0.0 0.00170000002254 -0.00829999987036 3.32640004158" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690482 stress="-550.9 376.95 -376.77 376.95 -6880.99 1848.91 -376.77 1848.91 -7253.42"
|
||||||
|
Ta 0.0 0.0 0.0 0.00043 -0.000434 -2e-06
|
||||||
|
Ta 1.6527 1.6584 1.6632 -0.00043 0.000434 2e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.32270002365 0.0 0.0 -0.00240000011399 3.32060003281 0.0 -0.0148999998346 0.00600000005215 3.30489993095" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689902 stress="-1938.73 553.61 3301.04 553.61 -1240.33 -1332.82 3301.04 -1332.82 3793.0"
|
||||||
|
Ta 0.0 0.0 0.0 -4e-06 2e-06 -0.000435
|
||||||
|
Ta 1.6527 1.6633 1.6524 4e-06 -2e-06 0.000435
|
||||||
|
2
|
||||||
|
Lattice = "3.3232998848 0.0 0.0 0.00380000006407 3.30970001221 0.0 -0.0163000002503 -0.00340000004508 3.33060002327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690563 stress="-9502.029999999999 -833.58 3604.52 -833.58 -5183.259999999999 750.48 3604.52 750.48 -11765.68"
|
||||||
|
Ta 0.0 0.0 0.0 -1e-06 0.000427 1e-06
|
||||||
|
Ta 1.6554 1.6532 1.6653 1e-06 -0.000427 -1e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.31620001793 0.0 0.0 0.00319999991916 3.31369996071 0.0 -0.00190000003204 0.00400000018999 3.31730008125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690207 stress="617.27 -708.54 421.95 -708.54 1415.16 -887.75 421.95 -887.75 266.22"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000437 -0.000438 0.00044
|
||||||
|
Ta 1.6587 1.6588 1.6587 0.000437 0.000438 -0.00044
|
||||||
|
2
|
||||||
|
Lattice = "3.32719993591 0.0 0.0 0.00240000011399 3.30349993706 0.0 0.00430000014603 -0.0038999998942 3.31030011177" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689285 stress="138.79 -534.2 -967.78 -534.2 7805.76 865.88 -967.78 865.88 5611.4"
|
||||||
|
Ta 0.0 0.0 0.0 0.000447 -2e-06 -0.000443
|
||||||
|
Ta 1.667 1.6498 1.6551 -0.000447 2e-06 0.000443
|
||||||
|
2
|
||||||
|
Lattice = "3.3218998909 0.0 0.0 0.00930000003427 3.30679988861 0.0 0.0109000001103 0.00510000018403 3.31669998169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689768 stress="-340.25 -2080.88 -2448.95 -2080.88 4545.72 -1144.55 -2448.95 -1144.55 1351.01"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000442 -0.000437 0.000444
|
||||||
|
Ta 1.671 1.6559 1.6584 0.000442 0.000437 -0.000444
|
||||||
|
2
|
||||||
|
Lattice = "3.31170010567 0.0 0.0 0.0164999999106 3.3343000412 0.0 -9.99999974738e-05 0.0138999996707 3.30570006371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68968 stress="-50.55 -3689.6800000000003 -1.47 -3689.6800000000003 -7274.5199999999995 -3083.4 -1.47 -3083.4 1889.91"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000435 1e-06 0.000433
|
||||||
|
Ta 1.664 1.6741 1.6529 0.000435 -1e-06 -0.000433
|
||||||
|
2
|
||||||
|
Lattice = "3.32259988785 0.0 0.0 0.0109999999404 3.30929994583 0.0 -0.0142000000924 -0.0140000004321 3.32019996643" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690074 stress="-3803.7000000000003 -2463.9700000000003 3178.14 -2463.9700000000003 463.82 3109.52 3178.14 3109.52 -3014.8100000000004"
|
||||||
|
Ta 0.0 0.0 0.0 0.000872 0.000428 1.1e-05
|
||||||
|
Ta 1.6598 1.6477 1.6601 -0.000872 -0.000428 -1.1e-05
|
||||||
|
2
|
||||||
|
Lattice = "3.31579995155 0.0 0.0 0.0163000002503 3.31240010262 0.0 0.00620000017807 -0.00879999995232 3.30360007286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688108 stress="8273.59 -3695.21 -1386.53 -3695.21 9410.130000000001 1972.81 -1386.53 1972.81 12301.0"
|
||||||
|
Ta 0.0 0.0 0.0 0.000448 -5e-06 -2e-06
|
||||||
|
Ta 1.6692 1.6518 1.6518 -0.000448 5e-06 2e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.31279993057 0.0 0.0 0.000699999975041 3.3220000267 0.0 -0.00209999992512 0.00410000002012 3.30430006981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689241 stress="5705.93 -155.59 468.56 -155.59 2710.42 -920.27 468.56 -920.27 8460.77"
|
||||||
|
Ta 0.0 0.0 0.0 -1e-06 0.000446 -0.000442
|
||||||
|
Ta 1.6557 1.6631 1.6521 1e-06 -0.000446 0.000442
|
||||||
|
2
|
||||||
|
Lattice = "3.31509995461 0.0 0.0 -0.0077999997884 3.31060004234 0.0 0.0136000001803 -0.0110999997705 3.31699991226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68952 stress="3143.69 1764.0800000000002 -3057.7000000000003 1764.0800000000002 4618.12 2493.02 -3057.7000000000003 2493.02 2546.3"
|
||||||
|
Ta 0.0 0.0 0.0 0.000443 0.000443 -1e-06
|
||||||
|
Ta 1.6605 1.6498 1.6585 -0.000443 -0.000443 1e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.30970001221 0.0 0.0 -0.0141000002623 3.30669999123 0.0 -0.00380000006407 -0.0109999999404 3.30399990082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.686278 stress="15948.689999999999 3229.23 856.13 3229.23 16943.010000000002 2508.75 856.13 2508.75 17860.57"
|
||||||
|
Ta 0.0 0.0 0.0 -4e-06 -0.000453 -3e-06
|
||||||
|
Ta 1.6459 1.6478 1.652 4e-06 0.000453 3e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.31279993057 0.0 0.0 0.00680000009015 3.33550000191 0.0 -0.00949999969453 -0.00449999980628 3.33489990234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690097 stress="-15440.51 -1462.0800000000002 2035.5400000000002 -1462.0800000000002 -22399.3 982.8 2035.5400000000002 982.8 -22219.22"
|
||||||
|
Ta 0.0 0.0 0.0 0.000418 -1e-06 0.000423
|
||||||
|
Ta 1.6551 1.6655 1.6675 -0.000418 1e-06 -0.000423
|
||||||
|
2
|
||||||
|
Lattice = "3.33060002327 0.0 0.0 -0.00740000000224 3.32299995422 0.0 0.00570000009611 0.00219999998808 3.32229995728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690811 stress="-17578.07 1606.3700000000001 -1235.27 1606.3700000000001 -15218.79 -469.97 -1235.27 -469.97 -14998.810000000001"
|
||||||
|
Ta 0.0 0.0 0.0 0.000426 2e-06 -0.000424
|
||||||
|
Ta 1.6645 1.6626 1.6611 -0.000426 -2e-06 0.000424
|
||||||
|
2
|
||||||
|
Lattice = "3.30460000038 0.0 0.0 0.00960000045598 3.32699990273 0.0 -0.0129000004381 0.00889999978244 3.33470010757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690266 stress="-4850.61 -2063.29 2800.95 -2063.29 -11849.39 -1958.39 2800.95 -1958.39 -14262.01"
|
||||||
|
Ta 0.0 0.0 0.0 0.000423 -0.00043 -0.000426
|
||||||
|
Ta 1.6507 1.6679 1.6673 -0.000423 0.00043 0.000426
|
||||||
|
2
|
||||||
|
Lattice = "3.3166000843 0.0 0.0 0.00989999994636 3.32179999352 0.0 0.00899999961257 0.00829999987036 3.3178999424" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690597 stress="-3926.0299999999997 -2198.55 -1990.1100000000001 -2198.55 -5568.17 -1841.1599999999999 -1990.1100000000001 -1841.1599999999999 -4321.4800000000005"
|
||||||
|
Ta 0.0 0.0 0.0 0.000428 0.00043 0.000429
|
||||||
|
Ta 1.6678 1.6651 1.659 -0.000428 -0.00043 -0.000429
|
||||||
|
2
|
||||||
|
Lattice = "3.32559990883 0.0 0.0 0.0149999996647 3.32439994812 0.0 -0.0102000003681 -0.00879999995232 3.31529998779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690673 stress="-11060.560000000001 -3311.08 2234.96 -3311.08 -10663.09 1930.59 2234.96 1930.59 -7793.1"
|
||||||
|
Ta 0.0 0.0 0.0 3e-06 2e-06 0.000427
|
||||||
|
Ta 1.6652 1.6578 1.6577 -3e-06 -2e-06 -0.000427
|
||||||
|
2
|
||||||
|
Lattice = "3.32710003853 0.0 0.0 0.0142999999225 3.31200003624 0.0 0.00529999984428 -0.00150000001304 3.3180000782" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690551 stress="-7626.490000000001 -3148.54 -1170.5 -3148.54 -2813.94 319.88 -1170.5 319.88 -4708.87"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000431 -0.000428 1e-06
|
||||||
|
Ta 1.6733 1.6552 1.659 0.000431 0.000428 -1e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.3218998909 0.0 0.0 0.00829999987036 3.31850004196 0.0 0.0119000002742 0.00230000005104 3.31710004807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690693 stress="-6193.7300000000005 -1837.26 -2623.8700000000003 -1837.26 -5083.38 -517.81 -2623.8700000000003 -517.81 -4646.26"
|
||||||
|
Ta 0.0 0.0 0.0 -0.00043 3e-06 -0.000429
|
||||||
|
Ta 1.671 1.6604 1.6585 0.00043 -3e-06 0.000429
|
||||||
|
2
|
||||||
|
Lattice = "3.32940006256 0.0 0.0 -0.00769999995828 3.30390000343 0.0 -0.0120000001043 0.0147000001743 3.32710003853" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69021 stress="-9842.3 1710.3600000000001 2678.2400000000002 1710.3600000000001 -1794.44 -3224.8100000000004 2678.2400000000002 -3224.8100000000004 -9105.6"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000437 2e-06 -0.000436
|
||||||
|
Ta 1.6548 1.6593 1.6635 0.000437 -2e-06 0.000436
|
||||||
|
2
|
||||||
|
Lattice = "3.30669999123 0.0 0.0 -0.0122999995947 3.31839990616 0.0 0.00789999961853 -0.0104999998584 3.31259989738" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688943 stress="8333.89 2780.83 -1785.3000000000002 2780.83 4535.25 2375.9700000000003 -1785.3000000000002 2375.9700000000003 6440.179999999999"
|
||||||
|
Ta 0.0 0.0 0.0 0.000439 -0.000441 -5e-06
|
||||||
|
Ta 1.6512 1.6539 1.6563 -0.000439 0.000441 5e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.33619999886 0.0 0.0 0.00150000001304 3.30669999123 0.0 0.0163000002503 0.0137999998406 3.33039999008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690136 stress="-18003.329999999998 -360.51 -3576.72 -360.51 -8835.43 -2976.33 -3576.72 -2976.33 -16192.060000000001"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.00042 -4e-06
|
||||||
|
Ta 1.677 1.6603 1.6652 0.0 -0.00042 4e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.30349993706 0.0 0.0 0.0162000004202 3.30900001526 0.0 -0.00700000021607 0.00680000009015 3.31489992142" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687444 stress="14486.06 -3661.95 1582.35 -3661.95 12701.029999999999 -1541.32 1582.35 -1541.32 10767.84"
|
||||||
|
Ta 0.0 0.0 0.0 -0.00045 7e-06 -0.000453
|
||||||
|
Ta 1.6563 1.6579 1.6574 0.00045 -7e-06 0.000453
|
||||||
|
2
|
||||||
|
Lattice = "3.31089997292 0.0 0.0 -0.00889999978244 3.31270003319 0.0 0.00829999987036 0.00520000001416 3.32080006599" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689801 stress="3684.26 1974.24 -1852.3799999999999 1974.24 3114.35 -1156.8400000000001 -1852.3799999999999 -1156.8400000000001 502.12999999999994"
|
||||||
|
Ta 0.0 0.0 0.0 0.000437 -0.000437 -1e-06
|
||||||
|
Ta 1.6552 1.6589 1.6604 -0.000437 0.000437 1e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.31879997253 0.0 0.0 -0.0110999997705 3.31049990654 0.0 -0.0164999999106 -0.00410000002012 3.32960009575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690408 stress="-5855.900000000001 2413.85 3653.84 2413.85 -3177.2999999999997 882.09 3653.84 882.09 -9230.779999999999"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.6456 1.6532 1.6648 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.33170008659 0.0 0.0 0.00689999992028 3.3178999424 0.0 -0.0148000000045 0.0147000001743 3.31089997292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690362 stress="-10662.19 -1488.5900000000001 3240.34 -1488.5900000000001 -6300.3099999999995 -3192.45 3240.34 -3192.45 -4075.9999999999995"
|
||||||
|
Ta 0.0 0.0 0.0 4e-06 -4e-06 0.000429
|
||||||
|
Ta 1.6619 1.6663 1.6555 -4e-06 4e-06 -0.000429
|
||||||
|
2
|
||||||
|
Lattice = "3.3343000412 0.0 0.0 0.00540000014007 3.32949995995 0.0 -0.0140000004321 -0.00460000010207 3.33520007133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688881 stress="-29339.85 -1153.21 2967.17 -1153.21 -27876.05 983.26 2967.17 983.26 -29592.94"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000413 0.000412 -2e-06
|
||||||
|
Ta 1.6628 1.6625 1.6676 0.000413 -0.000412 2e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.31089997292 0.0 0.0 0.0131999999285 3.32349991798 0.0 -0.00669999979436 -0.00520000001416 3.33629989624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690515 stress="-8945.37 -2854.2900000000004 1466.4299999999998 -2854.2900000000004 -12870.23 1153.96 1466.4299999999998 1153.96 -16851.88"
|
||||||
|
Ta 0.0 0.0 0.0 0.000847 -0.000435 -0.000427
|
||||||
|
Ta 1.6588 1.6591 1.6681 -0.000847 0.000435 0.000427
|
||||||
|
2
|
||||||
|
Lattice = "3.33450007439 0.0 0.0 0.0136000001803 3.32259988785 0.0 0.00700000021607 0.00400000018999 3.32060003281" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690551 stress="-19623.16 -2954.7799999999997 -1523.28 -2954.7799999999997 -15920.310000000001 -868.95 -1523.28 -868.95 -15295.98"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000424 4e-06 2e-06
|
||||||
|
Ta 1.6775 1.6633 1.6603 0.000424 -4e-06 -2e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.30719995499 0.0 0.0 0.00600000005215 3.30640006065 0.0 -0.00870000012219 -0.00480000022799 3.33119988441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689487 stress="4760.94 -1330.3100000000002 1958.3200000000002 -1330.3100000000002 5030.59 1081.68 1958.3200000000002 1081.68 -2959.67"
|
||||||
|
Ta 0.0 0.0 0.0 0.000438 -2e-06 2e-06
|
||||||
|
Ta 1.6523 1.6508 1.6656 -0.000438 2e-06 -2e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.32150006294 0.0 0.0 -0.000699999975041 3.30979990959 0.0 0.0129000004381 -0.0104000000283 3.31489992142" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68986 stress="-609.8 175.89 -2883.99 175.89 3169.7000000000003 2312.35 -2883.99 2312.35 1528.81"
|
||||||
|
Ta 0.0 0.0 0.0 0.000444 -3e-06 -0.000442
|
||||||
|
Ta 1.6669 1.6497 1.6574 -0.000444 3e-06 0.000442
|
||||||
|
2
|
||||||
|
Lattice = "3.30480003357 0.0 0.0 -0.00669999979436 3.31340003014 0.0 -0.00689999992028 0.0142999999225 3.3234000206" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689288 stress="7065.76 1506.72 1557.04 1506.72 4265.53 -3227.4500000000003 1557.04 -3227.4500000000003 1046.89"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000881 -0.000446 0.0
|
||||||
|
Ta 1.6455 1.6638 1.6617 0.000881 0.000446 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.32389998436 0.0 0.0 -0.00850000046194 3.32249999046 0.0 -0.00889999978244 -0.00329999998212 3.33500003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690457 stress="-18069.48 1814.44 1923.43 1814.44 -17623.8 707.29 1923.43 707.29 -21466.73"
|
||||||
|
Ta 0.0 0.0 0.0 -0.00042 -2e-06 -2e-06
|
||||||
|
Ta 1.6532 1.6596 1.6675 0.00042 2e-06 2e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.33189988136 0.0 0.0 0.0142999999225 3.31990003586 0.0 -0.00710000004619 -0.0148999998346 3.33529996872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689792 stress="-23150.59 -3063.23 1550.5800000000002 -3063.23 -19490.46 3197.18 1550.5800000000002 3197.18 -24167.48"
|
||||||
|
Ta 0.0 0.0 0.0 0.000417 -7e-06 -0.000417
|
||||||
|
Ta 1.6696 1.6525 1.6676 -0.000417 7e-06 0.000417
|
||||||
|
2
|
||||||
|
Lattice = "3.33060002327 0.0 0.0 -0.0143999997526 3.32369995117 0.0 -0.00139999995008 -0.0136000001803 3.33200001717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690006 stress="-22406.35 3075.85 283.12 3075.85 -20306.539999999997 2912.28 283.12 2912.28 -22816.16"
|
||||||
|
Ta 0.0 0.0 0.0 -4e-06 -0.000417 -3e-06
|
||||||
|
Ta 1.6574 1.655 1.666 4e-06 0.000417 3e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.3259999752 0.0 0.0 -0.00749999983236 3.33489990234 0.0 -0.0097000002861 0.00089999998454 3.31710004807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690571 stress="-17118.0 1635.28 2081.98 1635.28 -19844.84 -203.19 2081.98 -203.19 -14345.72"
|
||||||
|
Ta 0.0 0.0 0.0 2e-06 -1e-06 0.00042
|
||||||
|
Ta 1.6544 1.6679 1.6586 -2e-06 1e-06 -0.00042
|
||||||
|
2
|
||||||
|
Lattice = "3.31739997864 0.0 0.0 -0.0156999994069 3.31970000267 0.0 0.00499999988824 0.0146000003442 3.31509995461" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690213 stress="-2208.17 3473.14 -1080.09 3473.14 -2950.43 -3225.5600000000004 -1080.09 -3225.5600000000004 -1446.74"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000442 -0.000445 0.000441
|
||||||
|
Ta 1.6533 1.6671 1.6576 0.000442 0.000445 -0.000441
|
||||||
|
2
|
||||||
|
Lattice = "3.31410002708 0.0 0.0 0.0126000000164 3.32780003548 0.0 0.00749999983236 -0.00620000017807 3.33170008659" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690617 stress="-11356.33 -2713.87 -1615.29 -2713.87 -15605.029999999999 1345.96 -1615.29 1345.96 -16800.52"
|
||||||
|
Ta 0.0 0.0 0.0 -2e-06 2e-06 0.000426
|
||||||
|
Ta 1.6671 1.6608 1.6659 2e-06 -2e-06 -0.000426
|
||||||
|
2
|
||||||
|
Lattice = "3.33410000801 0.0 0.0 -0.00949999969453 3.30469989777 0.0 -0.0119000002742 -0.00879999995232 3.31220006943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689761 stress="-6865.599999999999 2087.9500000000003 2646.9 2087.9500000000003 2545.62 1920.39 2646.9 1920.39 148.10000000000002"
|
||||||
|
Ta 0.0 0.0 0.0 0.000443 0.000436 6e-06
|
||||||
|
Ta 1.6564 1.648 1.6561 -0.000443 -0.000436 -6e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.32760000229 0.0 0.0 -0.00190000003204 3.31820011139 0.0 0.000500000023749 -0.0155999995768 3.33640003204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69027 stress="-19541.46 406.28 -110.74000000000001 406.28 -16673.960000000003 3361.5 -110.74000000000001 3361.5 -22262.14"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.6631 1.6513 1.6682 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.30819988251 0.0 0.0 0.00719999987632 3.32559990883 0.0 0.00159999995958 0.00719999987632 3.32410001755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690599 stress="-1982.3500000000001 -1585.1200000000001 -358.04999999999995 -1585.1200000000001 -7502.34 -1599.04 -358.04999999999995 -1599.04 -7019.8099999999995"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 -2e-06 0.000434
|
||||||
|
Ta 1.6585 1.6664 1.6621 0.0 2e-06 -0.000434
|
||||||
|
2
|
||||||
|
Lattice = "3.31769990921 0.0 0.0 -0.00579999992624 3.31699991226 0.0 0.00889999978244 0.0162000004202 3.3327999115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69061 stress="-9577.12 1230.78 -1945.3100000000002 1230.78 -9380.55 -3550.1800000000003 -1945.3100000000002 -3550.1800000000003 -14308.38"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.6604 1.6666 1.6664 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.31329989433 0.0 0.0 -0.000399999989895 3.31690001488 0.0 0.0135000003502 0.0 3.33590006828" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690603 stress="-7520.4800000000005 87.73 -2963.21 87.73 -8622.48 0.69 -2963.21 0.69 -14592.02"
|
||||||
|
Ta 0.0 0.0 0.0 -4e-06 -0.000427 0.000432
|
||||||
|
Ta 1.6632 1.6584 1.668 4e-06 0.000427 -0.000432
|
||||||
|
2
|
||||||
|
Lattice = "3.31369996071 0.0 0.0 -0.00350000010803 3.30380010605 0.0 -0.00719999987632 -0.0097000002861 3.31170010567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687908 stress="10264.31 780.75 1638.34 780.75 13511.390000000001 2195.65 1638.34 2195.65 10923.89"
|
||||||
|
Ta 0.0 0.0 0.0 -3e-06 -0.00045 -0.000451
|
||||||
|
Ta 1.6515 1.647 1.6558 3e-06 0.00045 0.000451
|
||||||
|
2
|
||||||
|
Lattice = "3.31100010872 0.0 0.0 0.00730000017211 3.32240009308 0.0 0.00260000000708 0.00310000008903 3.33559989929" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690688 stress="-8159.87 -1578.8500000000001 -569.48 -1578.8500000000001 -11732.89 -685.38 -569.48 -685.38 -15843.04"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000422 -0.000425 1e-06
|
||||||
|
Ta 1.6604 1.6627 1.6678 0.000422 0.000425 -1e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.32010006905 0.0 0.0 0.0153999999166 3.31189990044 0.0 0.00710000004619 -0.0116999996826 3.3164999485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689988 stress="-1287.79 -3409.17 -1564.98 -3409.17 1359.31 2585.44 -1564.98 2585.44 -98.57000000000001"
|
||||||
|
Ta 0.0 0.0 0.0 -2e-06 3e-06 0.000438
|
||||||
|
Ta 1.6713 1.6501 1.6583 2e-06 -3e-06 -0.000438
|
||||||
|
2
|
||||||
|
Lattice = "3.31150007248 0.0 0.0 -0.0038999998942 3.30809998512 0.0 0.0154999997467 -0.0133999995887 3.32680010796" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689613 stress="2542.36 898.2 -3478.91 898.2 3649.25 3002.21 -3478.91 3002.21 -2359.93"
|
||||||
|
Ta 0.0 0.0 0.0 0.000437 -0.000437 -8e-06
|
||||||
|
Ta 1.6616 1.6473 1.6634 -0.000437 0.000437 8e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.31990003586 0.0 0.0 0.0131000000983 3.32010006905 0.0 -0.00529999984428 0.00910000037402 3.31820011139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690678 stress="-5888.5 -2879.58 1153.4 -2879.58 -5946.5 -1998.02 1153.4 -1998.02 -5325.56"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000433 3e-06 -2e-06
|
||||||
|
Ta 1.6638 1.6646 1.6591 0.000433 -3e-06 2e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.3194000721 0.0 0.0 -0.00700000021607 3.3289000988 0.0 0.0137000000104 -0.0137999998406 3.3069999218" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69017 stress="-4282.71 1592.26 -3010.8799999999997 1592.26 -7298.28 3048.75 -3010.8799999999997 3048.75 -325.23"
|
||||||
|
Ta 0.0 0.0 0.0 0.000436 0.000439 0.0
|
||||||
|
Ta 1.6631 1.6576 1.6535 -0.000436 -0.000439 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.30819988251 0.0 0.0 -0.0120000001043 3.30579996109 0.0 -0.00590000022203 -0.0113000003621 3.31590008736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687892 stress="11705.5 2699.26 1327.81 2699.26 12498.38 2559.92 1327.81 2559.92 9195.539999999999"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000453 -0.000454 -0.000455
|
||||||
|
Ta 1.6451 1.6472 1.6579 0.000453 0.000454 0.000455
|
||||||
|
2
|
||||||
|
Lattice = "3.32249999046 0.0 0.0 -0.0121999997646 3.30819988251 0.0 0.0137999998406 -0.00240000011399 3.320499897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690132 stress="-3343.01 2704.11 -3081.23 2704.11 1270.1899999999998 549.12 -3081.23 549.12 -2672.32"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000434 -4e-06 -0.000434
|
||||||
|
Ta 1.662 1.6529 1.6602 0.000434 4e-06 0.000434
|
||||||
|
2
|
||||||
|
Lattice = "3.31189990044 0.0 0.0 -0.00439999997616 3.32540011406 0.0 -0.0063000000082 0.00219999998808 3.32909989357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690843 stress="-7235.45 958.77 1373.71 958.77 -11469.4 -487.27 1373.71 -487.27 -12631.220000000001"
|
||||||
|
Ta 0.0 0.0 0.0 -1e-06 0.0 -0.00043
|
||||||
|
Ta 1.6506 1.6638 1.6645 1e-06 0.0 0.00043
|
||||||
|
2
|
||||||
|
Lattice = "3.33640003204 0.0 0.0 0.0120000001043 3.31399989128 0.0 0.00639999983832 -0.00499999988824 3.31839990616" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690598 stress="-16030.460000000001 -2615.3 -1399.57 -2615.3 -9011.369999999999 1069.71 -1399.57 1069.71 -10383.800000000001"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000861 6e-06 3e-06
|
||||||
|
Ta 1.6773 1.6545 1.6592 0.000861 -6e-06 -3e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.31769990921 0.0 0.0 -0.00949999969453 3.32529997826 0.0 0.0105999996886 0.00949999969453 3.33109998703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690656 stress="-12733.07 2033.6599999999999 -2291.25 2033.6599999999999 -15085.44 -2061.68 -2291.25 -2061.68 -16870.989999999998"
|
||||||
|
Ta 0.0 0.0 0.0 -3e-06 -2e-06 0.000426
|
||||||
|
Ta 1.6594 1.6674 1.6656 3e-06 2e-06 -0.000426
|
||||||
|
2
|
||||||
|
Lattice = "3.32620000839 0.0 0.0 0.00270000007004 3.30970001221 0.0 0.01600000076 0.0155999995768 3.33610010147" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690254 stress="-14323.800000000001 -620.5899999999999 -3515.58 -620.5899999999999 -9188.58 -3392.86 -3515.58 -3392.86 -17392.0"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000423 0.000427 -0.000428
|
||||||
|
Ta 1.6724 1.6627 1.668 0.000423 -0.000427 0.000428
|
||||||
|
2
|
||||||
|
Lattice = "3.31920003891 0.0 0.0 -0.00730000017211 3.32259988785 0.0 -0.0133999995887 -0.0131999999285 3.32820010185" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690694 stress="-11276.81 1552.73 2911.96 1552.73 -12332.94 2876.65 2911.96 2876.65 -14073.7"
|
||||||
|
Ta 0.0 0.0 0.0 0.000425 2e-06 4e-06
|
||||||
|
Ta 1.6493 1.6547 1.6641 -0.000425 -2e-06 -4e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.33060002327 0.0 0.0 0.00170000002254 3.30550003052 0.0 -0.0154999997467 -0.0108000002801 3.31830000877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690097 stress="-7398.2 -404.2 3456.2400000000002 -404.2 607.84 2374.71 3456.2400000000002 2374.71 -3477.02"
|
||||||
|
Ta 0.0 0.0 0.0 4e-06 0.000435 0.000438
|
||||||
|
Ta 1.6584 1.6474 1.6592 -4e-06 -0.000435 -0.000438
|
||||||
|
2
|
||||||
|
Lattice = "3.30870008469 0.0 0.0 0.00079999997979 3.3125 0.0 0.0129000004381 -0.0046999999322 3.3111000061" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688402 stress="10344.23 -170.68 -2918.0299999999997 -170.68 9114.35 1063.15 -2918.0299999999997 1063.15 9572.1"
|
||||||
|
Ta 0.0 0.0 0.0 4e-06 -1e-06 -0.000447
|
||||||
|
Ta 1.6612 1.6539 1.6555 -4e-06 1e-06 0.000447
|
||||||
|
2
|
||||||
|
Lattice = "3.32299995422 0.0 0.0 -0.00439999997616 3.3085000515 0.0 0.00289999996312 0.0137999998406 3.304500103" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688669 stress="3910.4 988.25 -648.7 988.25 8614.3 -3085.0 -648.7 -3085.0 9933.490000000002"
|
||||||
|
Ta 0.0 0.0 0.0 0.000445 -0.000447 0.000446
|
||||||
|
Ta 1.6608 1.6611 1.6523 -0.000445 0.000447 -0.000446
|
||||||
|
2
|
||||||
|
Lattice = "3.31419992447 0.0 0.0 -0.0108000002801 3.31520009041 0.0 0.0114000001922 -0.00249999994412 3.33610010147" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690538 stress="-7515.75 2343.1000000000004 -2512.81 2343.1000000000004 -7800.79 565.26 -2512.81 565.26 -14362.84"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.000428 0.000433
|
||||||
|
Ta 1.6574 1.6564 1.6681 0.0 -0.000428 -0.000433
|
||||||
|
2
|
||||||
|
Lattice = "3.30870008469 0.0 0.0 -0.0105999996886 3.31060004234 0.0 0.00710000004619 -0.0164000000805 3.32909989357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689722 stress="2494.02 2358.67 -1602.8700000000001 2358.67 1865.98 3675.35 -1602.8700000000001 3675.35 -4043.8799999999997"
|
||||||
|
Ta 0.0 0.0 0.0 -2e-06 5e-06 0.000442
|
||||||
|
Ta 1.6526 1.6471 1.6646 2e-06 -5e-06 -0.000442
|
||||||
|
2
|
||||||
|
Lattice = "3.33130002022 0.0 0.0 0.0153999999166 3.3259999752 0.0 0.00669999979436 0.00999999977648 3.31539988518" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690581 stress="-16296.82 -3376.3999999999996 -1468.21 -3376.3999999999996 -14640.43 -2166.98 -1468.21 -2166.98 -11322.16"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.6767 1.668 1.6577 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.30430006981 0.0 0.0 0.0136000001803 3.32470011711 0.0 0.00740000000224 0.00650000013411 3.3083999157" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688755 stress="9299.8 -3078.46 -1660.51 -3078.46 2679.5 -1477.71 -1660.51 -1477.71 7991.16"
|
||||||
|
Ta 0.0 0.0 0.0 0.000442 -4e-06 -2e-06
|
||||||
|
Ta 1.6627 1.6656 1.6542 -0.000442 4e-06 2e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.3273999691 0.0 0.0 0.0126999998465 3.33459997177 0.0 -0.00460000010207 0.0146000003442 3.33229994774" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689312 stress="-25105.09 -2688.4 959.13 -2688.4 -27291.81 -3105.23 959.13 -3105.23 -26574.49"
|
||||||
|
Ta 0.0 0.0 0.0 0.000414 -7e-06 0.000415
|
||||||
|
Ta 1.6678 1.6746 1.6662 -0.000414 7e-06 -0.000415
|
||||||
|
2
|
||||||
|
Lattice = "3.30520009995 0.0 0.0 -0.0137000000104 3.31570005417 0.0 -0.0162000004202 -0.0124000003561 3.30730009079" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687388 stress="13516.93 3087.18 3651.46 3087.18 10100.35 2802.34 3651.46 2802.34 12865.9"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000456 -0.000459 -0.000457
|
||||||
|
Ta 1.6376 1.6516 1.6536 0.000456 0.000459 0.000457
|
||||||
|
2
|
||||||
|
Lattice = "3.31599998474 0.0 0.0 0.000699999975041 3.31730008125 0.0 0.000600000028498 -0.0154999997467 3.32500004768" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690664 stress="-4661.23 -151.07000000000002 -130.38 -151.07000000000002 -5113.86 3419.6 -130.38 3419.6 -7531.63"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000432 0.0 0.0
|
||||||
|
Ta 1.6586 1.6509 1.6625 0.000432 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.3273999691 0.0 0.0 -0.0148999998346 3.32949995995 0.0 0.0137000000104 0.0154999997467 3.33450007439" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68941 stress="-23795.190000000002 3133.63 -2900.7000000000003 3133.63 -24418.25 -3288.91 -2900.7000000000003 -3288.91 -25917.71"
|
||||||
|
Ta 0.0 0.0 0.0 3e-06 4e-06 -0.000416
|
||||||
|
Ta 1.6631 1.6725 1.6672 -3e-06 -4e-06 0.000416
|
||||||
|
2
|
||||||
|
Lattice = "3.32439994812 0.0 0.0 0.00760000012815 3.31010007858 0.0 0.00590000022203 0.0038999998942 3.31290006638" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690035 stress="-2106.9399999999996 -1695.3400000000001 -1317.1299999999999 -1695.3400000000001 2496.5299999999997 -868.58 -1317.1299999999999 -868.58 1598.99"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000442 1e-06 0.000439
|
||||||
|
Ta 1.6689 1.657 1.6565 0.000442 -1e-06 -0.000439
|
||||||
|
2
|
||||||
|
Lattice = "3.32430005074 0.0 0.0 0.00910000037402 3.3289000988 0.0 -0.00740000000224 0.01600000076 3.33310008049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690015 stress="-20472.059999999998 -1926.96 1574.3700000000001 -1926.96 -21891.98 -3433.3999999999996 1574.3700000000001 -3433.3999999999996 -23153.19"
|
||||||
|
Ta 0.0 0.0 0.0 4e-06 -0.000422 0.000423
|
||||||
|
Ta 1.663 1.6724 1.6666 -4e-06 0.000422 -0.000423
|
||||||
|
2
|
||||||
|
Lattice = "3.32279992104 0.0 0.0 0.0130000002682 3.32789993286 0.0 -0.00899999961257 -0.001200000057 3.32439994812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690752 stress="-14810.21 -2823.7999999999997 1946.96 -2823.7999999999997 -16361.699999999999 271.0 1946.96 271.0 -15278.02"
|
||||||
|
Ta 0.0 0.0 0.0 -3e-06 0.000424 0.0
|
||||||
|
Ta 1.6634 1.6634 1.6622 3e-06 -0.000424 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.30900001526 0.0 0.0 -0.0046999999322 3.33019995689 0.0 -0.00850000046194 0.00170000002254 3.30809998512" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689825 stress="2936.71 1055.66 1878.49 1055.66 -3856.89 -383.2 1878.49 -383.2 3236.96"
|
||||||
|
Ta 0.0 0.0 0.0 -1e-06 0.000443 -0.000437
|
||||||
|
Ta 1.6479 1.666 1.654 1e-06 -0.000443 0.000437
|
||||||
|
2
|
||||||
|
Lattice = "3.32730007172 0.0 0.0 -0.0148000000045 3.31719994545 0.0 0.00960000045598 -0.0111999996006 3.32929992676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690562 stress="-15582.82 3214.2400000000002 -2112.58 3214.2400000000002 -12428.97 2441.49 -2112.58 2441.49 -16168.56"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000428 -1e-06 0.000428
|
||||||
|
Ta 1.661 1.653 1.6647 0.000428 1e-06 -0.000428
|
||||||
|
2
|
||||||
|
Lattice = "3.31780004501 0.0 0.0 -0.0141000002623 3.31990003586 0.0 -0.000199999994948 -0.00460000010207 3.33559989929" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690622 stress="-12368.81 3035.58 36.589999999999996 3035.58 -13009.29 1003.22 36.589999999999996 1003.22 -17869.59"
|
||||||
|
Ta 0.0 0.0 0.0 0.000419 -0.00042 -1e-06
|
||||||
|
Ta 1.6518 1.6576 1.6678 -0.000419 0.00042 1e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.31019997597 0.0 0.0 0.0127999996766 3.32069993019 0.0 0.0063000000082 -0.00170000002254 3.30509996414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688764 stress="8054.89 -2896.21 -1408.45 -2896.21 4644.51 375.59999999999997 -1408.45 375.59999999999997 9733.77"
|
||||||
|
Ta 0.0 0.0 0.0 -0.000446 4e-06 0.000445
|
||||||
|
Ta 1.6646 1.6595 1.6526 0.000446 -4e-06 -0.000445
|
||||||
|
2
|
||||||
|
Lattice = "3.31080007553 0.0 0.0 -0.00319999991916 3.31229996681 0.0 -0.00240000011399 0.00359999993816 3.32299995422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690011 stress="2899.77 713.48 536.4100000000001 713.48 2419.23 -804.18 536.4100000000001 -804.18 -1023.68"
|
||||||
|
Ta 0.0 0.0 0.0 1e-06 0.000438 -1e-06
|
||||||
|
Ta 1.6526 1.658 1.6615 -1e-06 -0.000438 1e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.30539989471 0.0 0.0 0.00359999993816 3.31970000267 0.0 -0.0097000002861 -0.0120000001043 3.30390000343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687696 stress="13108.67 -840.56 2187.26 -840.56 8404.43 2733.05 2187.26 2733.05 13609.949999999999"
|
||||||
|
Ta 0.0 0.0 0.0 0.000444 0.000447 -0.000441
|
||||||
|
Ta 1.6497 1.6539 1.6519 -0.000444 -0.000447 0.000441
|
||||||
|
2
|
||||||
|
Lattice = "3.31929993629 0.0 0.0 0.00240000011399 3.32459998131 0.0 0.00540000014007 0.00109999999404 3.32540011406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.691019 stress="-10964.99 -525.81 -1177.09 -525.81 -12623.84 -241.71 -1177.09 -241.71 -12870.95"
|
||||||
|
Ta 0.0 0.0 0.0 0.000426 -0.000428 -1e-06
|
||||||
|
Ta 1.6636 1.6628 1.6627 -0.000426 0.000428 1e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.31080007553 0.0 0.0 0.00350000010803 3.31130003929 0.0 -0.0135000003502 0.00310000008903 3.31500005722" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689025 stress="7287.55 -782.66 3041.1000000000004 -782.66 7135.919999999999 -692.63 3041.1000000000004 -692.63 5936.740000000001"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.6504 1.6572 1.6575 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.30800008774 0.0 0.0 -0.00200000009499 3.33439993858 0.0 0.0111999996006 0.0130000002682 3.31060004234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689952 stress="508.71 421.52 -2451.6800000000003 421.52 -7909.360000000001 -2885.62 -2451.6800000000003 -2885.62 -315.85999999999996"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.6586 1.6737 1.6553 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.3289000988 0.0 0.0 0.00820000004023 3.32640004158 0.0 -0.0105999996886 -0.0156999994069 3.31559991837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69061 stress="-14693.78 -1821.97 2311.93 -1821.97 -13931.74 3407.2 2311.93 3407.2 -10544.75"
|
||||||
|
Ta 0.0 0.0 0.0 0.000429 -0.000429 -1e-06
|
||||||
|
Ta 1.6633 1.6553 1.6578 -0.000429 0.000429 1e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.32290005684 0.0 0.0 0.0154999997467 3.31669998169 0.0 0.00870000012219 0.0142000000924 3.32319998741" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690595 stress="-9023.58 -3411.2599999999998 -1934.4099999999999 -3411.2599999999998 -7071.44 -3121.81 -1934.4099999999999 -3121.81 -9087.630000000001"
|
||||||
|
Ta 0.0 0.0 0.0 0.000435 -0.000433 2e-06
|
||||||
|
Ta 1.6736 1.6654 1.6616 -0.000435 0.000433 -2e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.3303000927 0.0 0.0 0.0146000003442 3.31329989433 0.0 0.0110999997705 0.00760000012815 3.33520007133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690231 stress="-18800.98 -3140.71 -2429.11 -3140.71 -13532.06 -1652.97 -2429.11 -1652.97 -20281.1"
|
||||||
|
Ta 0.0 0.0 0.0 4e-06 -0.000419 2e-06
|
||||||
|
Ta 1.678 1.6604 1.6676 -4e-06 0.000419 -2e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.33489990234 0.0 0.0 0.0162000004202 3.32060003281 0.0 -0.00230000005104 0.01070000045 3.32109999657" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690469 stress="-19225.86 -3508.14 482.12 -3508.14 -14795.67 -2294.36 482.12 -2294.36 -14933.130000000001"
|
||||||
|
Ta 0.0 0.0 0.0 -5e-06 0.000425 -0.000425
|
||||||
|
Ta 1.6744 1.6657 1.6605 5e-06 -0.000425 0.000425
|
||||||
|
2
|
||||||
|
Lattice = "3.31529998779 0.0 0.0 -0.00449999980628 3.31590008736 0.0 -0.00150000001304 -0.0077999997884 3.32039999962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690482 stress="-1223.53 989.7099999999999 330.42 989.7099999999999 -1425.84 1726.31 330.42 1726.31 -2854.88"
|
||||||
|
Ta 0.0 0.0 0.0 0.000437 0.000437 3e-06
|
||||||
|
Ta 1.6547 1.6541 1.6602 -0.000437 -0.000437 -3e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.33599996567 0.0 0.0 0.0127999996766 3.31879997253 0.0 0.0046999999322 0.00219999998808 3.33610010147" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689613 stress="-26129.239999999998 -2719.4500000000003 -1009.22 -2719.4500000000003 -20885.58 -474.41 -1009.22 -474.41 -26139.41"
|
||||||
|
Ta 0.0 0.0 0.0 0.000416 -4e-06 0.000416
|
||||||
|
Ta 1.6768 1.6605 1.6681 -0.000416 4e-06 -0.000416
|
||||||
|
2
|
||||||
|
Lattice = "3.30529999733 0.0 0.0 -0.0137000000104 3.31130003929 0.0 -0.0113000003621 -0.00879999995232 3.31049990654" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687426 stress="14036.429999999998 3100.8300000000004 2557.21 3100.8300000000004 12085.73 1993.28 2557.21 1993.28 12358.140000000001"
|
||||||
|
Ta 0.0 0.0 0.0 0.000442 -0.00045 -0.00045
|
||||||
|
Ta 1.6402 1.6512 1.6552 -0.000442 0.00045 0.00045
|
||||||
|
2
|
||||||
|
Lattice = "3.30550003052 0.0 0.0 -0.00620000017807 3.30990004539 0.0 0.0144999995828 -0.00209999992512 3.33089995384" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689562 stress="4550.63 1373.71 -3248.75 1373.71 3169.0 478.2 -3248.75 478.2 -3584.6"
|
||||||
|
Ta 0.0 0.0 0.0 4e-06 -1e-06 -0.000443
|
||||||
|
Ta 1.6569 1.6539 1.6654 -4e-06 1e-06 0.000443
|
||||||
|
2
|
||||||
|
Lattice = "3.31920003891 0.0 0.0 0.0109999999404 3.31369996071 0.0 0.0155999995768 0.0151000004262 3.3273999691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.6904 stress="-6656.91 -2444.4 -3459.77 -2444.4 -4902.92 -3339.7000000000003 -3459.77 -3339.7000000000003 -9220.65"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.6729 1.6644 1.6637 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.32829999924 0.0 0.0 0.00159999995958 3.32319998741 0.0 0.0164999999106 -0.0138999996707 3.32419991493" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690561 stress="-16787.82 -307.25 -3575.27 -307.25 -15202.7 3000.58 -3575.27 3000.58 -15509.24"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.000423 3e-06
|
||||||
|
Ta 1.6732 1.6547 1.6621 0.0 -0.000423 -3e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.33509993553 0.0 0.0 0.0 3.32529997826 0.0 0.00889999978244 0.0130000002682 3.33629989624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689107 stress="-28509.83 -17.12 -1893.91 -17.12 -25562.52 -2751.32 -1893.91 -2751.32 -28867.920000000002"
|
||||||
|
Ta 0.0 0.0 0.0 -2e-06 0.000408 0.00041
|
||||||
|
Ta 1.672 1.6692 1.6682 2e-06 -0.000408 -0.00041
|
||||||
|
2
|
||||||
|
Lattice = "3.33400011063 0.0 0.0 -0.0162000004202 3.30960011482 0.0 -0.0131000000983 -0.0115000000224 3.31579995155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690145 stress="-10872.289999999999 3539.75 2881.95 3539.75 -3120.2999999999997 2484.82 2881.95 2484.82 -5070.15"
|
||||||
|
Ta 0.0 0.0 0.0 -0.00044 -0.000434 -7e-06
|
||||||
|
Ta 1.6523 1.649 1.6579 0.00044 0.000434 7e-06
|
||||||
|
2
|
||||||
|
Lattice = "3.32870006561 0.0 0.0 0.00930000003427 3.33170008659 0.0 -0.00400000018999 -0.0147000001743 3.31769990921" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690482 stress="-17992.4 -2032.8300000000002 873.85 -2032.8300000000002 -18940.809999999998 3171.19 873.85 3171.19 -14593.14"
|
||||||
|
Ta 0.0 0.0 0.0 1e-06 4e-06 0.00042
|
||||||
|
Ta 1.667 1.6585 1.6589 -1e-06 -4e-06 -0.00042
|
||||||
|
2
|
||||||
|
Lattice = "3.32459998131 0.0 0.0 -0.00170000002254 3.30690002441 0.0 0.0126000000164 0.00930000003427 3.31570005417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689864 stress="-2068.5699999999997 357.16999999999996 -2815.44 357.16999999999996 3633.85 -2059.7599999999998 -2815.44 -2059.7599999999998 802.9"
|
||||||
|
Ta 0.0 0.0 0.0 0.000444 3e-06 -0.000442
|
||||||
|
Ta 1.6678 1.6581 1.6578 -0.000444 -3e-06 0.000442
|
||||||
600
examples/PACKAGES/pod/Ta/XYZ/Elastic_FCC.xyz
Normal file
600
examples/PACKAGES/pod/Ta/XYZ/Elastic_FCC.xyz
Normal file
@ -0,0 +1,600 @@
|
|||||||
|
4
|
||||||
|
Lattice = "4.20979976654 0.0 0.0 0.00079999997979 4.19229984283 0.0 0.00139999995008 -0.00289999996312 4.20120000839" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437936 stress="32125.329999999998 -282.22 -267.48 -282.22 28704.550000000003 301.20000000000005 -267.48 301.20000000000005 19406.25"
|
||||||
|
Ta 2.1056 -0.0014 2.1006 -0.00024 -0.000831 -4.2e-05
|
||||||
|
Ta 2.1053 2.0961 0.0 0.00024 0.000831 4.2e-05
|
||||||
|
Ta 0.0011 2.0947 2.1006 0.000211 -2.8e-05 -7.8e-05
|
||||||
|
Ta 0.0 0.0 0.0 -0.000211 2.8e-05 7.8e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.21169996262 0.0 0.0 -0.0197000000626 4.18310022354 0.0 0.0122999995947 -0.0172000005841 4.21549987793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438504 stress="28580.99 4661.44 -2537.73 4661.44 21736.13 3777.39 -2537.73 3777.39 15422.61"
|
||||||
|
Ta 2.112 -0.0086 2.1078 -8.5e-05 0.000609 -0.000432
|
||||||
|
Ta 2.096 2.0916 0.0 8.5e-05 -0.000609 0.000432
|
||||||
|
Ta -0.0037 2.083 2.1078 -7.9e-05 -0.000591 -0.00044
|
||||||
|
Ta 0.0 0.0 0.0 7.9e-05 0.000591 0.00044
|
||||||
|
4
|
||||||
|
Lattice = "4.20760011673 0.0 0.0 0.00839999970049 4.19579982758 0.0 -0.0108000002801 0.00989999994636 4.19500017166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436378 stress="32906.770000000004 -1998.4299999999998 2448.51 -1998.4299999999998 31390.95 -2209.73 2448.51 -2209.73 20534.55"
|
||||||
|
Ta 2.1068 4.2007 2.0975 4.9e-05 0.00037 -0.000158
|
||||||
|
Ta 2.108 2.0979 0.0 -4.9e-05 -0.00037 0.000158
|
||||||
|
Ta -0.0012 2.1028 2.0975 4.9e-05 0.00037 -0.000158
|
||||||
|
Ta 0.0 0.0 0.0 -4.9e-05 -0.00037 0.000158
|
||||||
|
4
|
||||||
|
Lattice = "4.21610021591 0.0 0.0 -0.0186000000685 4.20079994202 0.0 -0.0110999997705 -0.0149999996647 4.195499897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.441551 stress="27882.2 4157.13 2708.72 4157.13 24066.9 3156.97 2708.72 3156.97 13737.52"
|
||||||
|
Ta 2.0839 4.1933 2.0977 6.8e-05 -4.7e-05 0.000367
|
||||||
|
Ta 2.0987 2.1004 0.0 0.000703 0.000158 -0.000404
|
||||||
|
Ta -0.0148 2.0929 2.0977 -0.000703 -0.000158 0.000404
|
||||||
|
Ta 0.0 0.0 0.0 -6.8e-05 4.7e-05 -0.000367
|
||||||
|
4
|
||||||
|
Lattice = "4.18009996414 0.0 0.0 -0.00079999997979 4.19099998474 0.0 -0.00109999999404 -0.0186000000685 4.19029998779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.416957 stress="47483.73 251.66 89.96 251.66 51115.740000000005 3817.67 89.96 3817.67 39271.009999999995"
|
||||||
|
Ta 2.0895 -0.0093 2.0952 -0.000287 7.5e-05 -0.000462
|
||||||
|
Ta 2.0896 2.0955 0.0 0.000287 -7.5e-05 0.000462
|
||||||
|
Ta 4.1791 2.0862 2.0952 0.00038 6.8e-05 -0.000503
|
||||||
|
Ta 0.0 0.0 0.0 -0.00038 -6.8e-05 0.000503
|
||||||
|
4
|
||||||
|
Lattice = "4.21759986877 0.0 0.0 0.00989999994636 4.20160007477 0.0 -0.0164999999106 0.000600000028498 4.1861000061" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440495 stress="30412.84 -2230.41 3936.28 -2230.41 27956.19 -314.22 3936.28 -314.22 16511.39"
|
||||||
|
Ta 2.1006 0.0003 2.093 -0.000512 -1.6e-05 0.000315
|
||||||
|
Ta 2.1138 2.1008 0.0 -0.000516 -1.4e-05 -0.000327
|
||||||
|
Ta 4.2143 2.1011 2.093 0.000516 1.4e-05 0.000327
|
||||||
|
Ta 0.0 0.0 0.0 0.000512 1.6e-05 -0.000315
|
||||||
|
4
|
||||||
|
Lattice = "4.20800018311 0.0 0.0 -0.00609999988228 4.19269990921 0.0 0.0185000002384 0.00510000018403 4.20429992676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437972 stress="30692.39 1017.5300000000001 -3953.9 1017.5300000000001 27371.22 -937.5 -3953.9 -937.5 18526.5"
|
||||||
|
Ta 2.1071 4.1952 2.1022 0.000867 0.001178 -0.000599
|
||||||
|
Ta 2.101 2.0964 0.0 -0.000867 -0.001178 0.000599
|
||||||
|
Ta 4.2142 2.0989 2.1022 -3.6e-05 -0.000335 -0.000411
|
||||||
|
Ta 0.0 0.0 0.0 3.6e-05 0.000335 0.000411
|
||||||
|
4
|
||||||
|
Lattice = "4.20389986038 0.0 0.0 0.0109999999404 4.21560001373 0.0 -0.0149999996647 -0.0195000004023 4.21710014343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.44586 stress="13322.5 -1851.3999999999999 2698.2400000000002 -1851.3999999999999 15084.53 4168.71 2698.2400000000002 4168.71 3183.15"
|
||||||
|
Ta 2.0944 -0.0097 2.1085 0.000605 -0.001004 0.000354
|
||||||
|
Ta 2.1075 2.1078 0.0 -0.000787 0.00036 -0.000493
|
||||||
|
Ta 4.2019 2.098 2.1085 0.000145 0.000977 0.000593
|
||||||
|
Ta 0.0 0.0 0.0 3.7e-05 -0.000333 -0.000454
|
||||||
|
4
|
||||||
|
Lattice = "4.20989990234 0.0 0.0 0.0194000005722 4.18979978561 0.0 0.0187999997288 -0.00710000004619 4.1998000145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435744 stress="32866.979999999996 -4705.08 -4510.19 -4705.08 27538.81 1684.04 -4510.19 1684.04 19619.25"
|
||||||
|
Ta 2.1338 4.1862 2.0999 -0.000654 0.000551 -0.000151
|
||||||
|
Ta 2.1146 2.0949 0.0 0.000654 -0.000551 0.000151
|
||||||
|
Ta 0.0191 2.0913 2.0999 0.000168 0.00073 -0.000338
|
||||||
|
Ta 0.0 0.0 0.0 -0.000168 -0.00073 0.000338
|
||||||
|
4
|
||||||
|
Lattice = "4.20370006561 0.0 0.0 -0.00999999977648 4.18909978867 0.0 0.0038999998942 0.0115999998525 4.21619987488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438209 stress="27954.8 2323.13 -793.2399999999999 2323.13 23969.38 -2424.6400000000003 -793.2399999999999 -2424.6400000000003 15680.8"
|
||||||
|
Ta 2.1038 0.0058 2.1081 0.000328 -0.000478 -1.9e-05
|
||||||
|
Ta 2.0969 2.0945 0.0 -0.000328 0.000478 1.9e-05
|
||||||
|
Ta -0.003 2.1003 2.1081 -0.000328 0.000478 1.9e-05
|
||||||
|
Ta 0.0 0.0 0.0 0.000328 -0.000478 -1.9e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.19409990311 0.0 0.0 -0.00949999969453 4.18279981613 0.0 -0.00359999993816 0.0146000003442 4.20279979706" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.42629 stress="40994.259999999995 1984.0500000000002 678.41 1984.0500000000002 38515.95 -2950.21 678.41 -2950.21 30369.28"
|
||||||
|
Ta 2.0953 0.0073 2.1014 -0.000264 2.1e-05 -3e-06
|
||||||
|
Ta 2.0923 2.0914 0.0 0.000264 -2.1e-05 3e-06
|
||||||
|
Ta -0.0065 2.0987 2.1014 -0.000264 2.1e-05 -3e-06
|
||||||
|
Ta 0.0 0.0 0.0 0.000264 -2.1e-05 3e-06
|
||||||
|
4
|
||||||
|
Lattice = "4.21500015259 0.0 0.0 0.00240000011399 4.2077999115 0.0 0.00559999980032 -0.00430000014603 4.19150018692" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443301 stress="25318.89 -582.25 -1370.1399999999999 -582.25 24260.940000000002 1009.18 -1370.1399999999999 1009.18 11853.45"
|
||||||
|
Ta 2.1103 -0.0021 2.0957 2.5e-05 -0.00092 0.000616
|
||||||
|
Ta 2.1087 2.1039 0.0 -3.1e-05 0.000243 -0.000622
|
||||||
|
Ta 0.004 2.1017 2.0957 4e-05 0.000897 0.000626
|
||||||
|
Ta 0.0 0.0 0.0 -3.4e-05 -0.00022 -0.000621
|
||||||
|
4
|
||||||
|
Lattice = "4.21619987488 0.0 0.0 -0.0207000002265 4.1875 0.0 -0.00230000005104 0.00730000017211 4.20310020447" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439002 stress="30242.61 4765.59 418.83 4765.59 23708.24 -1576.43 418.83 -1576.43 16414.149999999998"
|
||||||
|
Ta 2.0863 4.1911 2.1015 -0.00067 0.000288 0.000472
|
||||||
|
Ta 2.0977 2.0937 0.0 0.000637 0.000248 -0.000453
|
||||||
|
Ta 4.2047 2.0974 2.1015 6.7e-05 -0.00028 0.000455
|
||||||
|
Ta 0.0 0.0 0.0 -3.3e-05 -0.000255 -0.000474
|
||||||
|
4
|
||||||
|
Lattice = "4.21169996262 0.0 0.0 -0.0137999998406 4.18540000916 0.0 0.00350000010803 0.016799999401 4.19210004807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.432438 stress="38865.54 2976.27 -1187.3700000000001 2976.27 32433.36 -3670.5899999999997 -1187.3700000000001 -3670.5899999999997 24012.71"
|
||||||
|
Ta 2.0938 4.1938 2.0961 0.000109 1.5e-05 -0.000266
|
||||||
|
Ta 2.0989 2.0927 0.0 0.000626 -5.5e-05 0.000181
|
||||||
|
Ta -0.0051 2.1011 2.0961 -0.000626 5.5e-05 -0.000181
|
||||||
|
Ta 0.0 0.0 0.0 -0.000109 -1.5e-05 0.000266
|
||||||
|
4
|
||||||
|
Lattice = "4.18310022354 0.0 0.0 -0.00300000002608 4.18790006638 0.0 0.0161000005901 -0.0153999999166 4.18289995193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.412654 stress="53423.5 705.21 -3760.97 705.21 56329.25 3452.61 -3760.97 3452.61 44823.36"
|
||||||
|
Ta 2.0996 -0.0077 2.0915 0.000209 0.000715 -0.000359
|
||||||
|
Ta 2.09 2.094 0.0 0.000554 -0.000722 0.000333
|
||||||
|
Ta 0.0066 2.0863 2.0915 -0.000628 -0.000725 -0.000262
|
||||||
|
Ta 0.0 0.0 0.0 -0.000135 0.000731 0.000288
|
||||||
|
4
|
||||||
|
Lattice = "4.19859981537 0.0 0.0 -0.00520000001416 4.21680021286 0.0 -0.000199999994948 0.00190000003204 4.20230007172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443231 stress="21408.78 997.66 2.63 997.66 23951.809999999998 -420.08 2.63 -420.08 10910.34"
|
||||||
|
Ta 2.094 4.2177 2.1012 -4.8e-05 0.000221 -0.000815
|
||||||
|
Ta 2.0967 2.1084 0.0 4.8e-05 -0.000221 0.000815
|
||||||
|
Ta 4.1959 2.1093 2.1012 -4.8e-05 0.000221 -0.000815
|
||||||
|
Ta 0.0 0.0 0.0 4.8e-05 -0.000221 0.000815
|
||||||
|
4
|
||||||
|
Lattice = "4.21309995651 0.0 0.0 0.00989999994636 4.17939996719 0.0 -0.0111999996006 -0.0109000001103 4.19469976425" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.431513 stress="38571.840000000004 -2057.94 2001.0400000000002 -2057.94 31128.620000000003 2212.8199999999997 2001.0400000000002 2212.8199999999997 25395.620000000003"
|
||||||
|
Ta 2.101 -0.0054 2.0973 -0.000812 -0.000699 0.000382
|
||||||
|
Ta 2.1115 2.0897 0.0 -5.2e-05 0.000172 -0.000317
|
||||||
|
Ta 4.2124 2.0842 2.0973 0.000823 0.000706 0.000273
|
||||||
|
Ta 0.0 0.0 0.0 4.1e-05 -0.000179 -0.000337
|
||||||
|
4
|
||||||
|
Lattice = "4.21220016479 0.0 0.0 0.00730000017211 4.19630002975 0.0 0.00209999992512 -0.0115000000224 4.18480014801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435608 stress="35907.1 -1805.28 -643.2900000000001 -1805.28 32898.1 2687.74 -643.2900000000001 2687.74 21620.26"
|
||||||
|
Ta 2.1144 4.1905 2.0924 0.000371 0.000304 -3e-06
|
||||||
|
Ta 2.1097 2.0981 0.0 0.000371 0.000304 -3e-06
|
||||||
|
Ta 0.0047 2.0924 2.0924 -0.000371 -0.000304 3e-06
|
||||||
|
Ta 0.0 0.0 0.0 -0.000371 -0.000304 3e-06
|
||||||
|
4
|
||||||
|
Lattice = "4.18069982529 0.0 0.0 -0.0109000001103 4.21169996262 0.0 -0.00529999984428 0.00520000001416 4.21330022812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437689 stress="23769.33 2509.14 1235.52 2509.14 31281.32 -1087.23 1235.52 -1087.23 17393.4"
|
||||||
|
Ta 2.0768 4.2143 2.1067 -0.000106 -0.000368 -0.000493
|
||||||
|
Ta 2.0849 2.1058 0.0 0.000106 0.000368 0.000493
|
||||||
|
Ta 4.1726 2.1084 2.1067 0.000104 0.000319 -0.000489
|
||||||
|
Ta 0.0 0.0 0.0 -0.000104 -0.000319 0.000489
|
||||||
|
4
|
||||||
|
Lattice = "4.18959999084 0.0 0.0 0.0164999999106 4.20200014114 0.0 0.00899999961257 -0.0188999995589 4.19029998779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428447 stress="39131.659999999996 -3973.89 -2296.86 -3973.89 42258.21 4597.84 -2296.86 4597.84 29361.260000000002"
|
||||||
|
Ta 2.0993 -0.0094 2.0951 0.000613 -0.000529 0.000975
|
||||||
|
Ta 2.1031 2.101 0.0 -0.000613 0.000529 -0.000975
|
||||||
|
Ta 0.0128 2.0916 2.0951 -0.000208 -0.000185 0.000662
|
||||||
|
Ta 0.0 0.0 0.0 0.000208 0.000185 -0.000662
|
||||||
|
4
|
||||||
|
Lattice = "4.18120002747 0.0 0.0 -0.000399999989895 4.21000003815 0.0 0.00460000010207 0.0187999997288 4.19910001755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.432255 stress="29757.62 -182.62 -536.07 -182.62 36285.020000000004 -3344.74 -536.07 -3344.74 22592.0"
|
||||||
|
Ta 2.0929 0.0094 2.0995 -0.00013 1.7e-05 0.000285
|
||||||
|
Ta 2.0904 2.105 0.0 0.00013 -1.7e-05 -0.000285
|
||||||
|
Ta 0.0021 2.1144 2.0995 -0.00013 1.7e-05 0.000285
|
||||||
|
Ta 0.0 0.0 0.0 0.00013 -1.7e-05 -0.000285
|
||||||
|
4
|
||||||
|
Lattice = "4.21250009537 0.0 0.0 -0.0190999992192 4.2062997818 0.0 0.0172000005841 0.0121999997646 4.1968998909" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.442315 stress="24536.86 4406.19 -4080.28 4406.19 23952.329999999998 -2854.26 -4080.28 -2854.26 11636.13"
|
||||||
|
Ta 2.1149 0.0061 2.0984 -0.00079 -0.000901 0.000821
|
||||||
|
Ta 2.0967 2.1031 0.0 0.00079 0.000901 -0.000821
|
||||||
|
Ta -0.0009 2.1092 2.0984 -0.00026 0.000434 0.000757
|
||||||
|
Ta 0.0 0.0 0.0 0.00026 -0.000434 -0.000757
|
||||||
|
4
|
||||||
|
Lattice = "4.18179988861 0.0 0.0 0.0136000001803 4.21280002594 0.0 0.00310000008903 -0.0118000004441 4.20720005035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436613 stress="25874.06 -3205.31 -821.0 -3205.31 32985.54 2726.66 -821.0 2726.66 19695.18"
|
||||||
|
Ta 2.0925 -0.0059 2.1036 -0.000254 -3.3e-05 -7.2e-05
|
||||||
|
Ta 2.0977 2.1064 0.0 0.000254 3.3e-05 7.2e-05
|
||||||
|
Ta 0.0084 2.1005 2.1036 -0.000254 -3.3e-05 -7.2e-05
|
||||||
|
Ta 0.0 0.0 0.0 0.000254 3.3e-05 7.2e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.20440006256 0.0 0.0 -0.00430000014603 4.18720006943 0.0 0.0116999996826 0.0206000003964 4.19589996338" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.430825 stress="38754.51 1016.0100000000001 -2801.6 1016.0100000000001 34556.35 -4530.67 -2801.6 -4530.67 26227.129999999997"
|
||||||
|
Ta 2.108 0.0103 2.0979 0.000384 -3.4e-05 0.000554
|
||||||
|
Ta 2.1 2.0936 0.0 0.000373 -0.000115 -0.00061
|
||||||
|
Ta 0.0037 2.1039 2.0979 -0.000373 0.000115 0.00061
|
||||||
|
Ta 0.0 0.0 0.0 -0.000384 3.4e-05 -0.000554
|
||||||
|
4
|
||||||
|
Lattice = "4.1888999939 0.0 0.0 0.0038999998942 4.20720005035 0.0 -0.0144999995828 0.0156999994069 4.19560003281" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.43312 stress="29781.53 -523.96 3434.8399999999997 -523.96 33821.21 -3382.98 3434.8399999999997 -3382.98 20448.34"
|
||||||
|
Ta 2.0911 4.215 2.0978 2.8e-05 0.00036 4.3e-05
|
||||||
|
Ta 2.0964 2.1036 0.0 -2.8e-05 -0.00036 -4.3e-05
|
||||||
|
Ta -0.0053 2.1114 2.0978 2.8e-05 0.00036 4.3e-05
|
||||||
|
Ta 0.0 0.0 0.0 -2.8e-05 -0.00036 -4.3e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.21330022812 0.0 0.0 0.000699999975041 4.1810002327 0.0 0.0054999999702 -0.00949999969453 4.19969987869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434347 stress="37957.909999999996 -320.79 -1076.83 -320.79 30562.539999999997 2073.23 -1076.83 2073.23 23518.02"
|
||||||
|
Ta 2.1094 -0.0047 2.0998 -8.7e-05 -0.000391 0.000502
|
||||||
|
Ta 2.107 2.0905 0.0 8.7e-05 0.000391 -0.000502
|
||||||
|
Ta 0.0031 2.0858 2.0998 -8.7e-05 -0.000391 0.000502
|
||||||
|
Ta 0.0 0.0 0.0 8.7e-05 0.000391 -0.000502
|
||||||
|
4
|
||||||
|
Lattice = "4.20370006561 0.0 0.0 0.00340000004508 4.18830013275 0.0 -0.00089999998454 0.00980000011623 4.19320011139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.430573 stress="38159.329999999994 -261.17 350.0 -261.17 35372.36 -2364.75 350.0 -2364.75 25174.510000000002"
|
||||||
|
Ta 2.1014 0.0049 2.0966 0.000389 -0.00053 2.4e-05
|
||||||
|
Ta 2.1036 2.0941 0.0 -0.000389 0.00053 -2.4e-05
|
||||||
|
Ta 0.0013 2.099 2.0966 -0.000389 0.00053 -2.4e-05
|
||||||
|
Ta 0.0 0.0 0.0 0.000389 -0.00053 2.4e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.20860004425 0.0 0.0 -0.00989999994636 4.20669984818 0.0 -0.0154999997467 0.00520000001416 4.21969985962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.445665 stress="14174.23 2425.32 3028.21 2425.32 15030.34 -809.6999999999999 3028.21 -809.6999999999999 2911.0299999999997"
|
||||||
|
Ta 2.0966 0.0026 2.1098 -0.000412 -0.000614 0.000581
|
||||||
|
Ta 2.0994 2.1033 0.0 -0.00059 0.000627 -0.000659
|
||||||
|
Ta 4.1959 2.1059 2.1098 0.000541 0.000424 0.000445
|
||||||
|
Ta 0.0 0.0 0.0 0.000461 -0.000437 -0.000367
|
||||||
|
4
|
||||||
|
Lattice = "4.19920015335 0.0 0.0 0.0185000002384 4.19920015335 0.0 -0.0126000000164 0.00540000014007 4.20139980316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435898 stress="32203.23 -4272.68 2945.41 -4272.68 31706.99 -1474.9 2945.41 -1474.9 21250.72"
|
||||||
|
Ta 2.0933 0.0027 2.1007 0.00043 -1.3e-05 0.000192
|
||||||
|
Ta 2.1088 2.0996 0.0 0.00122 -8.7e-05 -0.000171
|
||||||
|
Ta 0.003 2.1023 2.1007 -0.00122 8.7e-05 0.000171
|
||||||
|
Ta 0.0 0.0 0.0 -0.00043 1.3e-05 -0.000192
|
||||||
|
4
|
||||||
|
Lattice = "4.2108001709 0.0 0.0 0.0163000002503 4.21479988098 0.0 0.01070000045 0.00499999988824 4.18380022049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.442107 stress="28916.579999999998 -3579.5699999999997 -2277.82 -3579.5699999999997 29458.98 -1392.66 -2277.82 -1392.66 14592.84"
|
||||||
|
Ta 2.1108 0.0025 2.0919 -0.000298 4e-05 1.5e-05
|
||||||
|
Ta 2.1136 2.1074 0.0 -0.000298 4e-05 1.5e-05
|
||||||
|
Ta 0.0135 2.1099 2.0919 0.000298 -4e-05 -1.5e-05
|
||||||
|
Ta 0.0 0.0 0.0 0.000298 -4e-05 -1.5e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.19960021973 0.0 0.0 0.00079999997979 4.18790006638 0.0 -0.0054999999702 0.00499999988824 4.21040010452" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434432 stress="33222.78 -147.47 1254.14 -147.47 29633.84 -1145.8 1254.14 -1145.8 20687.69"
|
||||||
|
Ta 2.097 0.0025 2.1052 0.00033 -1.2e-05 0.000134
|
||||||
|
Ta 2.1002 2.094 0.0 -0.000357 -0.00057 -0.000134
|
||||||
|
Ta 4.1972 2.0964 2.1052 0.000357 0.00057 0.000134
|
||||||
|
Ta 0.0 0.0 0.0 -0.00033 1.2e-05 -0.000134
|
||||||
|
4
|
||||||
|
Lattice = "4.18860006332 0.0 0.0 0.00829999987036 4.19880008698 0.0 0.00680000009015 -0.0104999998584 4.21710014343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436308 stress="26865.34 -1570.0700000000002 -1633.81 -1570.0700000000002 30088.280000000002 2199.78 -1633.81 2199.78 18762.14"
|
||||||
|
Ta 2.0977 -0.0052 2.1086 0.000219 -0.000492 -0.000515
|
||||||
|
Ta 2.0984 2.0994 0.0 0.000816 0.000404 0.000554
|
||||||
|
Ta 0.0076 2.0942 2.1086 -0.000816 -0.000404 -0.000554
|
||||||
|
Ta 0.0 0.0 0.0 -0.000219 0.000492 0.000515
|
||||||
|
4
|
||||||
|
Lattice = "4.1999001503 0.0 0.0 0.01600000076 4.18179988861 0.0 0.0184000004083 0.00219999998808 4.19189977646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.423938 stress="45156.3 -3736.32 -4044.29 -3736.32 42163.939999999995 -272.71000000000004 -4044.29 -272.71000000000004 33401.829999999994"
|
||||||
|
Ta 2.1091 0.0011 2.0959 0.00063 0.000124 0.000424
|
||||||
|
Ta 2.1079 2.0909 0.0 0.000645 0.000127 -0.000216
|
||||||
|
Ta 0.0172 2.092 2.0959 -0.000645 -0.000127 0.000216
|
||||||
|
Ta 0.0 0.0 0.0 -0.00063 -0.000124 -0.000424
|
||||||
|
4
|
||||||
|
Lattice = "4.18540000916 0.0 0.0 0.00910000037402 4.20340013504 0.0 -0.00449999980628 0.0206000003964 4.19199991226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428115 stress="33159.950000000004 -2037.96 1037.3300000000002 -2037.96 36902.979999999996 -4264.8 1037.3300000000002 -4264.8 24342.199999999997"
|
||||||
|
Ta 2.0905 0.0103 2.096 -0.000408 0.000133 9e-06
|
||||||
|
Ta 2.0973 2.1017 0.0 -0.000408 0.000133 9e-06
|
||||||
|
Ta 0.0023 2.112 2.096 0.000408 -0.000133 -9e-06
|
||||||
|
Ta 0.0 0.0 0.0 0.000408 -0.000133 -9e-06
|
||||||
|
4
|
||||||
|
Lattice = "4.20219993591 0.0 0.0 -0.0137000000104 4.18510007858 0.0 0.0170000009239 0.000399999989895 4.19110012054" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.4269 stress="42344.0 2996.3700000000003 -4106.58 2996.3700000000003 39499.920000000006 161.89000000000001 -4106.58 161.89000000000001 29485.66"
|
||||||
|
Ta 2.1096 0.0002 2.0955 3.6e-05 -2.9e-05 0.000575
|
||||||
|
Ta 2.0943 2.0925 0.0 -0.000498 0.000956 -0.000492
|
||||||
|
Ta 0.0017 2.0928 2.0955 5e-06 -0.000949 0.000486
|
||||||
|
Ta 0.0 0.0 0.0 0.000457 2.2e-05 -0.000569
|
||||||
|
4
|
||||||
|
Lattice = "4.18289995193 0.0 0.0 0.00159999995958 4.179500103 0.0 -0.00310000008903 0.0133999995887 4.209400177" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.421142 stress="44099.57 -461.53 789.15 -461.53 41820.810000000005 -2469.31 789.15 -2469.31 34193.81"
|
||||||
|
Ta 2.0899 0.0067 2.1047 0.000191 0.000394 1e-06
|
||||||
|
Ta 2.0922 2.0898 0.0 0.000613 -0.00044 1.7e-05
|
||||||
|
Ta -0.0007 2.0965 2.1047 -0.000794 -0.000378 -7e-06
|
||||||
|
Ta 0.0 0.0 0.0 -1e-05 0.000423 -1e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.21260023117 0.0 0.0 0.0207000002265 4.19000005722 0.0 0.00159999995958 -0.00769999995828 4.18440008163" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.432233 stress="39750.03 -4610.75 -478.2 -4610.75 34854.11 1877.37 -478.2 1877.37 25710.550000000003"
|
||||||
|
Ta 2.1071 -0.0038 2.0922 0.000289 -0.000207 -3e-06
|
||||||
|
Ta 2.1167 2.095 0.0 -0.000289 0.000207 3e-06
|
||||||
|
Ta 0.0112 2.0912 2.0922 -0.000287 -0.000233 1e-06
|
||||||
|
Ta 0.0 0.0 0.0 0.000287 0.000233 -1e-06
|
||||||
|
4
|
||||||
|
Lattice = "4.19710016251 0.0 0.0 0.017899999395 4.18270015717 0.0 -0.00960000045598 -0.01600000076 4.20739984512" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.429408 stress="37387.92 -3190.48 1878.9499999999998 -3190.48 32357.480000000003 3103.4700000000003 1878.9499999999998 3103.4700000000003 25220.76"
|
||||||
|
Ta 2.0938 -0.008 2.1037 -0.000335 0.000327 5.2e-05
|
||||||
|
Ta 2.1075 2.0914 0.0 0.000335 -0.000327 -5.2e-05
|
||||||
|
Ta 0.0042 2.0834 2.1037 -0.000324 -0.000492 4.2e-05
|
||||||
|
Ta 0.0 0.0 0.0 0.000324 0.000492 -4.2e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.21169996262 0.0 0.0 -0.00689999992028 4.20370006561 0.0 0.00150000001304 -0.00920000020415 4.21269989014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.445145 stress="18335.4 1673.0 -228.65 1673.0 16239.820000000002 2082.03 -228.65 2082.03 6136.77"
|
||||||
|
Ta 2.0997 4.1991 2.1063 6.7e-05 -0.000114 0.000643
|
||||||
|
Ta 2.1024 2.1018 0.0 -9e-05 0.000831 -0.000669
|
||||||
|
Ta -0.0027 2.0973 2.1063 9e-05 -0.000831 0.000669
|
||||||
|
Ta 0.0 0.0 0.0 -6.7e-05 0.000114 -0.000643
|
||||||
|
4
|
||||||
|
Lattice = "4.19729995728 0.0 0.0 0.00370000000112 4.20749998093 0.0 0.0143999997526 -0.00310000008903 4.19150018692" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435868 stress="32126.109999999997 -1008.08 -3338.91 -1008.08 34042.35 685.31 -3338.91 685.31 21906.06"
|
||||||
|
Ta 2.1095 4.2059 2.0958 0.000735 0.000174 -0.00065
|
||||||
|
Ta 2.1005 2.1037 0.0 0.000783 0.000746 0.000651
|
||||||
|
Ta 0.0091 2.1022 2.0958 -0.00125 -0.00074 -0.00065
|
||||||
|
Ta 0.0 0.0 0.0 -0.000268 -0.00018 0.00065
|
||||||
|
4
|
||||||
|
Lattice = "4.18669986725 0.0 0.0 0.018200000748 4.22060012817 0.0 0.00449999980628 -0.00139999995008 4.19939994812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439663 stress="24909.960000000003 -4206.58 -1004.1899999999999 -4206.58 31036.64 543.86 -1004.1899999999999 543.86 16832.42"
|
||||||
|
Ta 2.0956 -0.0007 2.0997 0.000559 -2.8e-05 1e-06
|
||||||
|
Ta 2.1025 2.1103 0.0 -0.000559 2.8e-05 -1e-06
|
||||||
|
Ta 0.0114 2.1096 2.0997 -0.000559 2.8e-05 -1e-06
|
||||||
|
Ta 0.0 0.0 0.0 0.000559 -2.8e-05 1e-06
|
||||||
|
4
|
||||||
|
Lattice = "4.1998000145 0.0 0.0 -0.0163000002503 4.19570016861 0.0 0.01070000045 -0.0124000003561 4.18389987946" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428287 stress="41731.25 3757.21 -2445.36 3757.21 41051.920000000006 2856.2799999999997 -2445.36 2856.2799999999997 30297.370000000003"
|
||||||
|
Ta 2.1053 -0.0062 2.092 -0.00054 -0.000412 -0.000306
|
||||||
|
Ta 2.0917 2.0978 0.0 0.00054 0.000412 0.000306
|
||||||
|
Ta 4.197 2.0916 2.092 2.3e-05 0.0004 -0.000316
|
||||||
|
Ta 0.0 0.0 0.0 -2.3e-05 -0.0004 0.000316
|
||||||
|
4
|
||||||
|
Lattice = "4.1970000267 0.0 0.0 0.0194000005722 4.1888999939 0.0 -0.00179999996908 -0.0136000001803 4.18779993057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.424584 stress="44875.270000000004 -4458.47 289.83 -4458.47 43234.76 3197.07 289.83 3197.07 33469.479999999996"
|
||||||
|
Ta 2.0976 -0.0068 2.0939 5.4e-05 -0.000398 -1e-06
|
||||||
|
Ta 2.1082 2.0944 0.0 -5.4e-05 0.000398 1e-06
|
||||||
|
Ta 0.0088 2.0876 2.0939 -5.4e-05 0.000398 1e-06
|
||||||
|
Ta 0.0 0.0 0.0 5.4e-05 -0.000398 -1e-06
|
||||||
|
4
|
||||||
|
Lattice = "4.18450021744 0.0 0.0 0.0130000002682 4.18849992752 0.0 -0.0195000004023 -0.00370000000112 4.18139982224" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.413045 stress="50367.32 -3261.88 3822.1099999999997 -3261.88 50402.17 705.52 3822.1099999999997 705.52 39882.66"
|
||||||
|
Ta 2.0825 -0.0018 2.0907 -5.1e-05 -0.000344 -1e-06
|
||||||
|
Ta 2.0988 2.0943 0.0 -0.000738 -0.000336 2.6e-05
|
||||||
|
Ta 4.1812 2.0924 2.0907 0.000738 0.000336 -2.6e-05
|
||||||
|
Ta 0.0 0.0 0.0 5.1e-05 0.000344 1e-06
|
||||||
|
4
|
||||||
|
Lattice = "4.20609998703 0.0 0.0 0.0121999997646 4.20860004425 0.0 0.0104000000283 0.00490000005811 4.1810002327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436994 stress="32291.899999999998 -2490.73 -2201.86 -2490.73 33006.25 -463.13 -2201.86 -463.13 19860.08"
|
||||||
|
Ta 2.1204 4.211 2.0905 0.000646 0.000444 0.000147
|
||||||
|
Ta 2.1092 2.1043 0.0 -0.000646 -0.000444 -0.000147
|
||||||
|
Ta 0.0113 2.1067 2.0905 0.000171 0.000448 0.000145
|
||||||
|
Ta 0.0 0.0 0.0 -0.000171 -0.000448 -0.000145
|
||||||
|
4
|
||||||
|
Lattice = "4.1939997673 0.0 0.0 -0.0175999999046 4.21909999847 0.0 -0.00359999993816 0.00300000002608 4.2079000473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443604 stress="18084.66 3671.56 781.26 3671.56 24730.91 -432.39 781.26 -432.39 9828.4"
|
||||||
|
Ta 2.0776 4.2206 2.104 0.000117 0.000438 -0.0005
|
||||||
|
Ta 2.0882 2.1096 0.0 -0.000117 -0.000438 0.0005
|
||||||
|
Ta -0.0106 2.1111 2.104 -1.1e-05 -0.000248 -0.000419
|
||||||
|
Ta 0.0 0.0 0.0 1.1e-05 0.000248 0.000419
|
||||||
|
4
|
||||||
|
Lattice = "4.19670009613 0.0 0.0 0.0144999995828 4.20499992371 0.0 -0.0154999997467 -0.00319999991916 4.21000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439718 stress="23536.32 -3142.14 3304.68 -3142.14 26048.2 678.5 3304.68 678.5 13870.050000000001"
|
||||||
|
Ta 2.0906 -0.0016 2.105 0.0 0.0 0.0
|
||||||
|
Ta 2.1056 2.1025 0.0 0.0 0.0 0.0
|
||||||
|
Ta -0.0005 2.1009 2.105 0.0 0.0 0.0
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "4.18400001526 0.0 0.0 -0.00139999995008 4.20389986038 0.0 -0.0186000000685 -0.0144999995828 4.21430015564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435527 stress="26601.199999999997 224.89999999999998 3984.39 224.89999999999998 32506.140000000003 3199.5499999999997 3984.39 3199.5499999999997 20323.48"
|
||||||
|
Ta 2.0813 4.1966 2.1072 -5.7e-05 0.000574 -0.000235
|
||||||
|
Ta 2.0913 2.102 0.0 5.7e-05 -0.000574 0.000235
|
||||||
|
Ta -0.01 2.0947 2.1072 7.8e-05 -6.3e-05 -0.000195
|
||||||
|
Ta 0.0 0.0 0.0 -7.8e-05 6.3e-05 0.000195
|
||||||
|
4
|
||||||
|
Lattice = "4.1810002327 0.0 0.0 0.00600000005215 4.22009992599 0.0 -0.00669999979436 -0.0204000007361 4.19239997864" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434787 stress="30521.97 -1467.91 1403.6 -1467.91 38595.36 4398.91 1403.6 4398.91 23894.760000000002"
|
||||||
|
Ta 2.0872 -0.0102 2.0962 -0.000704 0.000292 6e-05
|
||||||
|
Ta 2.0935 2.1101 0.0 -0.000115 -0.000301 -1e-06
|
||||||
|
Ta 4.1806 2.0999 2.0962 0.000704 -0.000292 -6e-05
|
||||||
|
Ta 0.0 0.0 0.0 0.000115 0.000301 1e-06
|
||||||
|
4
|
||||||
|
Lattice = "4.2076997757 0.0 0.0 -0.00329999998212 4.18240022659 0.0 0.0197999998927 -0.0142999999225 4.20949983597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434929 stress="33106.05 400.43 -4376.98 400.43 26345.52 2747.71 -4376.98 2747.71 20304.05"
|
||||||
|
Ta 2.1104 4.1752 2.1048 0.000619 0.000224 -0.00034
|
||||||
|
Ta 2.1022 2.0912 0.0 0.000185 -0.00027 0.000324
|
||||||
|
Ta 0.0083 2.084 2.1048 -0.000828 0.000293 -0.000329
|
||||||
|
Ta 0.0 0.0 0.0 2.4e-05 -0.000248 0.000344
|
||||||
|
4
|
||||||
|
Lattice = "4.18709993362 0.0 0.0 -0.0137000000104 4.19210004807 0.0 -0.0206000003964 -0.00300000002608 4.2013001442" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.426499 stress="39883.59 3131.64 4730.58 3131.64 40703.380000000005 736.94 4730.58 736.94 30183.84"
|
||||||
|
Ta 2.0695 4.1906 2.1006 0.000281 -0.00046 0.000374
|
||||||
|
Ta 2.0867 2.096 0.0 -0.000281 0.00046 -0.000374
|
||||||
|
Ta 4.1699 2.0945 2.1006 0.000239 0.000426 0.000333
|
||||||
|
Ta 0.0 0.0 0.0 -0.000239 -0.000426 -0.000333
|
||||||
|
4
|
||||||
|
Lattice = "4.19180011749 0.0 0.0 0.00350000010803 4.20699977875 0.0 0.0201999992132 -0.0141000002623 4.20459985733" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437025 stress="28895.21 -1353.89 -4533.7300000000005 -1353.89 33286.0 2779.0699999999997 -4533.7300000000005 2779.0699999999997 20380.649999999998"
|
||||||
|
Ta 2.1095 4.1999 2.1023 0.000444 0.000256 2.5e-05
|
||||||
|
Ta 2.0977 2.1035 0.0 -0.000444 -0.000256 -2.5e-05
|
||||||
|
Ta 0.0119 2.0964 2.1023 -0.000371 0.000196 3.1e-05
|
||||||
|
Ta 0.0 0.0 0.0 0.000371 -0.000196 -3.1e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.19680023193 0.0 0.0 -0.019999999553 4.19010019302 0.0 0.0148000000045 0.00449999980628 4.19729995728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428937 stress="38946.02 4281.84 -3402.34 4281.84 36868.95 -1152.93 -3402.34 -1152.93 27927.85"
|
||||||
|
Ta 2.0858 4.1923 2.0986 -3.4e-05 0.000667 0.000439
|
||||||
|
Ta 2.0884 2.0951 0.0 3.4e-05 -0.000667 -0.000439
|
||||||
|
Ta -0.0026 2.0973 2.0986 -7.3e-05 -0.000101 0.000416
|
||||||
|
Ta 0.0 0.0 0.0 7.3e-05 0.000101 -0.000416
|
||||||
|
4
|
||||||
|
Lattice = "4.21390008926 0.0 0.0 -0.0159000009298 4.2077999115 0.0 -0.0115000000224 0.00680000009015 4.19169998169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.442516 stress="26548.37 3415.7000000000003 2464.46 3415.7000000000003 25895.34 -1426.55 2464.46 -1426.55 12731.93"
|
||||||
|
Ta 2.1012 0.0034 2.0958 -0.000117 -0.000115 0.000445
|
||||||
|
Ta 2.099 2.1039 0.0 0.000117 0.000115 -0.000445
|
||||||
|
Ta 4.2002 2.1073 2.0958 -0.000117 -0.000115 0.000445
|
||||||
|
Ta 0.0 0.0 0.0 0.000117 0.000115 -0.000445
|
||||||
|
4
|
||||||
|
Lattice = "4.18620014191 0.0 0.0 0.00319999991916 4.18989992142 0.0 0.00359999993816 0.0201999992132 4.21029996872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428736 stress="36533.26 -472.27000000000004 -599.63 -472.27000000000004 38503.49 -4878.59 -599.63 -4878.59 28242.54"
|
||||||
|
Ta 2.0949 0.0101 2.1051 7.8e-05 0.000472 0.000488
|
||||||
|
Ta 2.0947 2.095 0.0 -7.8e-05 -0.000472 -0.000488
|
||||||
|
Ta 0.0034 2.1051 2.1051 3e-06 -0.000581 0.000458
|
||||||
|
Ta 0.0 0.0 0.0 -3e-06 0.000581 -0.000458
|
||||||
|
4
|
||||||
|
Lattice = "4.18650007248 0.0 0.0 -0.020300000906 4.20889997482 0.0 0.0177999995649 -0.0108000002801 4.19799995422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.433359 stress="31456.3 4402.04 -3820.04 4402.04 36583.71000000001 2243.03 -3820.04 2243.03 23228.44"
|
||||||
|
Ta 2.1021 -0.0054 2.099 0.000683 0.000409 2.2e-05
|
||||||
|
Ta 2.0831 2.1045 0.0 0.000136 -0.000401 -3.2e-05
|
||||||
|
Ta -0.0012 2.0991 2.099 -0.000683 -0.000409 -2.2e-05
|
||||||
|
Ta 0.0 0.0 0.0 -0.000136 0.000401 3.2e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.18569993973 0.0 0.0 -0.0201999992132 4.21250009537 0.0 0.0132999997586 -0.0038999998942 4.21120023727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438799 stress="22841.29 4506.599999999999 -2944.67 4506.599999999999 28994.420000000002 787.89 -2944.67 787.89 15742.92"
|
||||||
|
Ta 2.0793 4.2105 2.1056 0.00025 0.000338 -9e-06
|
||||||
|
Ta 2.0828 2.1062 0.0 -0.000222 0.00033 -1.1e-05
|
||||||
|
Ta -0.0034 2.1043 2.1056 -0.00025 -0.000338 9e-06
|
||||||
|
Ta 0.0 0.0 0.0 0.000222 -0.00033 1.1e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.20319986343 0.0 0.0 0.0133999995887 4.21220016479 0.0 0.0153000000864 0.016799999401 4.20030021667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.441993 stress="22767.3 -2987.04 -3341.07 -2987.04 24394.9 -3697.02 -3341.07 -3697.02 11782.27"
|
||||||
|
Ta 2.1226 4.2206 2.1002 0.000406 4.3e-05 -0.000851
|
||||||
|
Ta 2.1083 2.1061 0.0 -0.000406 -4.3e-05 0.000851
|
||||||
|
Ta 4.2175 2.1145 2.1002 0.000406 4.3e-05 -0.000851
|
||||||
|
Ta 0.0 0.0 0.0 -0.000406 -4.3e-05 0.000851
|
||||||
|
4
|
||||||
|
Lattice = "4.20020008087 0.0 0.0 0.0159000009298 4.21250009537 0.0 0.00839999970049 0.00270000007004 4.19059991837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439033 stress="31311.34 -2962.04 -2118.77 -2962.04 33332.84 -497.0 -2118.77 -497.0 19397.95"
|
||||||
|
Ta 2.1043 0.0014 2.0953 -0.000169 -0.000336 2e-06
|
||||||
|
Ta 2.108 2.1063 0.0 0.000307 -0.000319 4e-06
|
||||||
|
Ta 4.2123 2.1076 2.0953 0.000169 0.000336 -2e-06
|
||||||
|
Ta 0.0 0.0 0.0 -0.000307 0.000319 -4e-06
|
||||||
|
4
|
||||||
|
Lattice = "4.19460010529 0.0 0.0 -0.00380000006407 4.20300006866 0.0 0.00710000004619 0.00289999996312 4.20419979095" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436967 stress="28199.07 1077.27 -1364.09 1077.27 30335.760000000002 -742.39 -1364.09 -742.39 18938.510000000002"
|
||||||
|
Ta 2.1009 0.0015 2.1021 -0.000397 -0.000899 -0.000183
|
||||||
|
Ta 2.0954 2.1015 0.0 0.000341 0.000174 0.00019
|
||||||
|
Ta 0.0017 2.1029 2.1021 -0.000267 0.000862 -0.0002
|
||||||
|
Ta 0.0 0.0 0.0 0.000324 -0.000137 0.000193
|
||||||
|
4
|
||||||
|
Lattice = "4.19649982452 0.0 0.0 0.0170000009239 4.18389987946 0.0 0.000500000023749 0.0197000000626 4.20139980316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.427245 stress="39200.850000000006 -3187.19 -498.29 -3187.19 36589.530000000006 -4530.76 -498.29 -4530.76 27001.34"
|
||||||
|
Ta 2.0985 0.0099 2.1007 1e-05 -0.00045 2.8e-05
|
||||||
|
Ta 2.1067 2.092 0.0 0.000706 -0.000365 -4.5e-05
|
||||||
|
Ta 0.0088 2.1018 2.1007 -0.000706 0.000365 4.5e-05
|
||||||
|
Ta 0.0 0.0 0.0 -1e-05 0.00045 -2.8e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.19409990311 0.0 0.0 -0.0157999992371 4.20200014114 0.0 -0.00249999994412 -0.00449999980628 4.21129989624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438046 stress="26136.06 3578.57 621.48 3578.57 27841.36 1030.6 621.48 1030.6 16177.720000000001"
|
||||||
|
Ta 2.08 4.1997 2.1057 0.000264 0.000278 -0.000459
|
||||||
|
Ta 2.0891 2.101 0.0 0.000831 -0.000264 0.000454
|
||||||
|
Ta -0.0091 2.0987 2.1057 -0.000831 0.000264 -0.000454
|
||||||
|
Ta 0.0 0.0 0.0 -0.000264 -0.000278 0.000459
|
||||||
|
4
|
||||||
|
Lattice = "4.18219995499 0.0 0.0 -0.0186999998987 4.19169998169 0.0 0.00850000046194 -0.00270000007004 4.19329977036" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.420083 stress="45896.659999999996 4350.44 -1715.56 4350.44 48179.94 571.0699999999999 -1715.56 571.0699999999999 36393.41"
|
||||||
|
Ta 2.0766 4.1903 2.0967 0.00046 0.001197 -0.000615
|
||||||
|
Ta 2.0818 2.0959 0.0 -0.00046 -0.001197 0.000615
|
||||||
|
Ta 4.1771 2.0945 2.0967 -0.000243 -0.00048 -0.000746
|
||||||
|
Ta 0.0 0.0 0.0 0.000243 0.00048 0.000746
|
||||||
|
4
|
||||||
|
Lattice = "4.21379995346 0.0 0.0 -0.00889999978244 4.20090007782 0.0 0.00829999987036 -0.0121999997646 4.2157998085" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.445247 stress="17199.95 2060.92 -1868.0 2060.92 14754.65 2656.7 -1868.0 2656.7 4564.79"
|
||||||
|
Ta 2.111 -0.0061 2.1079 0.000429 -0.000346 -2e-05
|
||||||
|
Ta 2.1024 2.1004 0.0 0.000445 0.000491 -1.1e-05
|
||||||
|
Ta 4.2135 2.0943 2.1079 -0.000429 0.000346 2e-05
|
||||||
|
Ta 0.0 0.0 0.0 -0.000445 -0.000491 1.1e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.2171998024 0.0 0.0 -0.00249999994412 4.21280002594 0.0 0.0010000000475 -0.0208000000566 4.19570016861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.446044 stress="19496.41 709.2 -122.84 709.2 18308.6 4583.75 -122.84 4583.75 6100.4"
|
||||||
|
Ta 2.1091 -0.0104 2.0979 0.000565 1.3e-05 -0.000312
|
||||||
|
Ta 2.1074 2.1064 0.0 -0.000565 -1.3e-05 0.000312
|
||||||
|
Ta -0.0007 2.096 2.0979 -0.000564 -1.2e-05 -0.000342
|
||||||
|
Ta 0.0 0.0 0.0 0.000564 1.2e-05 0.000342
|
||||||
|
4
|
||||||
|
Lattice = "4.20889997482 0.0 0.0 0.0163000002503 4.17980003357 0.0 -0.00310000008903 -0.017899999395 4.2093000412" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434472 stress="34887.090000000004 -3559.16 445.12 -3559.16 27517.510000000002 4000.3399999999997 445.12 4000.3399999999997 21214.9"
|
||||||
|
Ta 2.1029 -0.0089 2.1046 -4.5e-05 -0.000191 0.000367
|
||||||
|
Ta 2.1126 2.0899 0.0 4.5e-05 0.000191 -0.000367
|
||||||
|
Ta 4.2155 2.081 2.1046 -4.5e-05 -0.000191 0.000367
|
||||||
|
Ta 0.0 0.0 0.0 4.5e-05 0.000191 -0.000367
|
||||||
|
4
|
||||||
|
Lattice = "4.21549987793 0.0 0.0 -0.0132999997586 4.21330022812 0.0 -0.0054999999702 0.0157999992371 4.18979978561" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.44458 stress="23231.31 2911.85 1091.22 2911.85 22696.98 -3466.5499999999997 1091.22 -3466.5499999999997 9663.7"
|
||||||
|
Ta 2.105 0.0079 2.0949 1.3e-05 0.000487 6e-06
|
||||||
|
Ta 2.1011 2.1067 0.0 -1.3e-05 -0.000487 -6e-06
|
||||||
|
Ta -0.0094 2.1146 2.0949 -1.3e-05 -0.000487 -6e-06
|
||||||
|
Ta 0.0 0.0 0.0 1.3e-05 0.000487 6e-06
|
||||||
|
4
|
||||||
|
Lattice = "4.20329999924 0.0 0.0 0.0104000000283 4.2093000412 0.0 0.00359999993816 -0.00270000007004 4.20109987259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.441776 stress="25420.61 -1768.14 -1189.8899999999999 -1768.14 27462.18 568.28 -1189.8899999999999 568.28 14665.82"
|
||||||
|
Ta 2.1139 4.2079 2.1005 -0.00054 0.0004 0.000307
|
||||||
|
Ta 2.1069 2.1046 0.0 -0.000437 0.000188 -0.000353
|
||||||
|
Ta 0.007 2.1033 2.1005 0.000437 -0.000188 0.000353
|
||||||
|
Ta 0.0 0.0 0.0 0.00054 -0.0004 -0.000307
|
||||||
|
4
|
||||||
|
Lattice = "4.19390010834 0.0 0.0 -0.0154999997467 4.20030021667 0.0 0.0118000004441 -0.017100000754 4.2093000412" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436389 stress="28175.18 3461.97 -2554.14 3461.97 29398.74 3490.6600000000003 -2554.14 3490.6600000000003 18104.420000000002"
|
||||||
|
Ta 2.1028 -0.0085 2.1047 0.000405 -0.000951 -0.000355
|
||||||
|
Ta 2.0892 2.1001 0.0 -0.000405 0.000951 0.000355
|
||||||
|
Ta 4.192 2.0916 2.1047 0.000387 0.000179 -0.000469
|
||||||
|
Ta 0.0 0.0 0.0 -0.000387 -0.000179 0.000469
|
||||||
|
4
|
||||||
|
Lattice = "4.2079000473 0.0 0.0 -0.0097000002861 4.21920013428 0.0 -0.00490000005811 -0.00999999977648 4.20109987259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.446416 stress="19209.399999999998 2025.1299999999999 1589.1299999999999 2025.1299999999999 20626.989999999998 2446.81 1589.1299999999999 2446.81 6438.570000000001"
|
||||||
|
Ta 2.1015 -0.005 2.1006 -2.8e-05 -0.000105 -0.000311
|
||||||
|
Ta 2.0991 2.1096 0.0 2.8e-05 0.000105 0.000311
|
||||||
|
Ta -0.0073 2.1046 2.1006 -2.8e-05 -0.000105 -0.000311
|
||||||
|
Ta 0.0 0.0 0.0 2.8e-05 0.000105 0.000311
|
||||||
|
4
|
||||||
|
Lattice = "4.21920013428 0.0 0.0 0.00370000000112 4.21530008316 0.0 -0.001200000057 -9.99999974738e-05 4.21350002289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.449806 stress="9066.92 -618.3199999999999 80.69 -618.3199999999999 8795.18 242.32000000000002 80.69 242.32000000000002 -3831.06"
|
||||||
|
Ta 2.109 0.0 2.1067 -0.000377 -0.000342 0.00055
|
||||||
|
Ta 2.1115 2.1077 0.0 -0.001167 -0.000182 -0.000568
|
||||||
|
Ta 4.2204 2.1076 2.1067 0.001167 0.000182 0.000568
|
||||||
|
Ta 0.0 0.0 0.0 0.000377 0.000342 -0.00055
|
||||||
|
4
|
||||||
|
Lattice = "4.20060014725 0.0 0.0 0.00680000009015 4.19710016251 0.0 -0.0146000003442 0.0186000000685 4.17910003662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.427189 stress="44173.07 -1484.73 3360.38 -1484.73 43201.93 -4284.93 3360.38 -4284.93 31256.18"
|
||||||
|
Ta 2.0998 4.2064 2.0896 -2.2e-05 -0.000426 -0.000366
|
||||||
|
Ta 2.1037 2.0985 0.0 2.2e-05 0.000426 0.000366
|
||||||
|
Ta -0.0039 2.1078 2.0896 -2.5e-05 0.000364 -0.000321
|
||||||
|
Ta 0.0 0.0 0.0 2.5e-05 -0.000364 0.000321
|
||||||
|
4
|
||||||
|
Lattice = "4.18919992447 0.0 0.0 0.0135000003502 4.20279979706 0.0 -0.0119000002742 0.00999999977648 4.1875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.427857 stress="39322.19 -2611.56 2676.7 -2611.56 42055.02 -2182.03 2676.7 -2182.03 28576.71"
|
||||||
|
Ta 2.1022 4.2078 2.0938 -0.000527 -0.000167 -0.000317
|
||||||
|
Ta 2.1014 2.1014 0.0 -0.000703 1.2e-05 0.000454
|
||||||
|
Ta 0.0008 2.1064 2.0938 0.000703 -1.2e-05 -0.000454
|
||||||
|
Ta 0.0 0.0 0.0 0.000527 0.000167 0.000317
|
||||||
|
4
|
||||||
|
Lattice = "4.2079000473 0.0 0.0 -0.00980000011623 4.18940019608 0.0 0.0206000003964 0.0189999993891 4.21960020065" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.44004 stress="24518.6 2270.46 -4602.22 2270.46 19823.78 -4164.55 -4602.22 -4164.55 12729.210000000001"
|
||||||
|
Ta 2.1142 0.0095 2.1098 0.000377 -3.3e-05 1.1e-05
|
||||||
|
Ta 2.099 2.0947 0.0 0.000377 -3.3e-05 1.1e-05
|
||||||
|
Ta 0.0054 2.1042 2.1098 -0.000377 3.3e-05 -1.1e-05
|
||||||
|
Ta 0.0 0.0 0.0 -0.000377 3.3e-05 -1.1e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.18559980392 0.0 0.0 -0.0141000002623 4.21939992905 0.0 0.00270000007004 -0.0183000005782 4.19519996643" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437214 stress="27548.75 3217.5699999999997 -517.42 3217.5699999999997 33898.46 4094.8900000000003 -517.42 4094.8900000000003 19872.68"
|
||||||
|
Ta 2.0941 -0.0091 2.0976 0.00078 -0.000197 -3.2e-05
|
||||||
|
Ta 2.0857 2.1097 0.0 0.000496 0.000489 5e-06
|
||||||
|
Ta -0.0057 2.1006 2.0976 -0.000496 -0.000489 -5e-06
|
||||||
|
Ta 0.0 0.0 0.0 -0.00078 0.000197 3.2e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.18179988861 0.0 0.0 -0.00949999969453 4.19159984589 0.0 0.0148000000045 0.00139999995008 4.19890022278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.422628 stress="43385.56 2136.82 -3260.5400000000004 2136.82 46015.15 -518.6500000000001 -3260.5400000000004 -518.6500000000001 33939.47"
|
||||||
|
Ta 2.0888 4.1923 2.0995 -0.000281 -0.00027 -0.000582
|
||||||
|
Ta 2.0861 2.0958 0.0 0.000281 0.00027 0.000582
|
||||||
|
Ta 4.1844 2.0965 2.0995 0.000629 0.000286 -0.000561
|
||||||
|
Ta 0.0 0.0 0.0 -0.000629 -0.000286 0.000561
|
||||||
|
4
|
||||||
|
Lattice = "4.20370006561 0.0 0.0 -0.0200999993831 4.21630001068 0.0 -0.0164000000805 -0.0195000004023 4.20209980011" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443535 stress="20218.039999999997 4818.6900000000005 3580.07 4818.6900000000005 21841.62 4429.02 3580.07 4429.02 8549.369999999999"
|
||||||
|
Ta 2.0736 4.2065 2.1011 -0.000398 0.000783 -0.000458
|
||||||
|
Ta 2.0918 2.1082 0.0 0.000398 -0.000783 0.000458
|
||||||
|
Ta -0.0182 2.0984 2.1011 -0.000248 -0.000173 -0.000438
|
||||||
|
Ta 0.0 0.0 0.0 0.000248 0.000173 0.000438
|
||||||
|
4
|
||||||
|
Lattice = "4.20109987259 0.0 0.0 0.00289999996312 4.2077999115 0.0 0.00179999996908 0.00260000000708 4.19890022278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439922 stress="27455.690000000002 -990.9599999999999 -176.72 -990.9599999999999 29472.14 -256.46000000000004 -176.72 -256.46000000000004 15890.19"
|
||||||
|
Ta 2.1015 0.0013 2.0994 -0.000776 -9.4e-05 0.000494
|
||||||
|
Ta 2.102 2.1039 0.0 -0.00018 1.1e-05 -0.000461
|
||||||
|
Ta 4.2034 2.1052 2.0994 0.000991 9.2e-05 0.000337
|
||||||
|
Ta 0.0 0.0 0.0 -3.5e-05 -9e-06 -0.00037
|
||||||
|
4
|
||||||
|
Lattice = "4.20909976959 0.0 0.0 0.00279999990016 4.19089984894 0.0 0.0129000004381 0.0113000003621 4.20370006561" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437675 stress="30559.32 -328.34999999999997 -2999.48 -328.34999999999997 26504.989999999998 -2563.55 -2999.48 -2563.55 18218.93"
|
||||||
|
Ta 2.1138 4.1965 2.1019 0.000516 0.001068 -0.000754
|
||||||
|
Ta 2.1059 2.0955 0.0 0.000599 -0.000983 0.000746
|
||||||
|
Ta 0.0079 2.1011 2.1019 -0.000833 -0.000415 -0.000718
|
||||||
|
Ta 0.0 0.0 0.0 -0.000282 0.000331 0.000726
|
||||||
|
4
|
||||||
|
Lattice = "4.21960020065 0.0 0.0 -0.0164999999106 4.20809984207 0.0 0.00209999992512 -0.0104999998584 4.19619989395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.445558 stress="21138.43 3552.79 -295.98 3552.79 19496.949999999997 2230.2599999999998 -295.98 2230.2599999999998 7402.18"
|
||||||
|
Ta 2.0944 4.2028 2.0981 -0.000489 0.000278 7.1e-05
|
||||||
|
Ta 2.1016 2.104 0.0 -0.000489 0.000278 7.1e-05
|
||||||
|
Ta -0.0072 2.0988 2.0981 0.000489 -0.000278 -7.1e-05
|
||||||
|
Ta 0.0 0.0 0.0 0.000489 -0.000278 -7.1e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.18620014191 0.0 0.0 0.0142000000924 4.21759986877 0.0 0.00529999984428 0.000699999975041 4.20249986649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439106 stress="24311.969999999998 -3207.16 -1065.08 -3207.16 30723.109999999997 -53.699999999999996 -1065.08 -53.699999999999996 16577.88"
|
||||||
|
Ta 2.11 4.2179 2.1012 -0.000734 0.000343 0.000586
|
||||||
|
Ta 2.1002 2.1088 0.0 -0.000395 -0.000327 -0.000614
|
||||||
|
Ta 4.1959 2.1091 2.1012 0.000856 0.000318 0.000602
|
||||||
|
Ta 0.0 0.0 0.0 0.000273 -0.000334 -0.000574
|
||||||
|
4
|
||||||
|
Lattice = "4.19910001755 0.0 0.0 -0.0100999996066 4.21040010452 0.0 0.0163000002503 0.0195000004023 4.21479988098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443073 stress="21214.73 1620.02 -3139.49 1620.02 23804.07 -3361.12 -3139.49 -3361.12 11182.08"
|
||||||
|
Ta 2.0976 4.2201 2.1074 1.7e-05 0.000287 -2.2e-05
|
||||||
|
Ta 2.0945 2.1052 0.0 -1.7e-05 -0.000287 2.2e-05
|
||||||
|
Ta 4.2022 2.1149 2.1074 1.7e-05 0.000287 -2.2e-05
|
||||||
|
Ta 0.0 0.0 0.0 -1.7e-05 -0.000287 2.2e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.20900011063 0.0 0.0 -0.0132999997586 4.19000005722 0.0 -0.00510000018403 0.0116999996826 4.21299982071" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.4397 stress="27256.09 2922.24 1093.0500000000002 2922.24 22439.64 -2593.18 1093.0500000000002 -2593.18 14372.06"
|
||||||
|
Ta 2.102 0.0059 2.1065 -0.000435 -0.000338 0.0
|
||||||
|
Ta 2.0979 2.095 0.0 -0.000572 0.000306 2.7e-05
|
||||||
|
Ta -0.0092 2.1009 2.1065 0.000572 -0.000306 -2.7e-05
|
||||||
|
Ta 0.0 0.0 0.0 0.000435 0.000338 0.0
|
||||||
|
4
|
||||||
|
Lattice = "4.18540000916 0.0 0.0 0.00499999988824 4.21269989014 0.0 -0.0170000009239 -0.0157999992371 4.20230007172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436374 stress="29413.82 -848.39 3021.03 -848.39 35818.05 3586.5499999999997 3021.03 3586.5499999999997 22359.57"
|
||||||
|
Ta 2.0892 4.2048 2.1011 0.000247 -0.000509 0.000473
|
||||||
|
Ta 2.0952 2.1063 0.0 -0.000247 0.000509 -0.000473
|
||||||
|
Ta 4.1794 2.0984 2.1011 0.000198 0.000499 0.000486
|
||||||
|
Ta 0.0 0.0 0.0 -0.000198 -0.000499 -0.000486
|
||||||
|
4
|
||||||
|
Lattice = "4.19089984894 0.0 0.0 0.00889999978244 4.18580007553 0.0 -0.00769999995828 -0.00370000000112 4.20340013504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.426557 stress="41786.9 -1592.19 1901.3 -1592.19 40672.780000000006 565.31 1901.3 565.31 31476.21"
|
||||||
|
Ta 2.0916 -0.0018 2.1017 9.5e-05 -0.000938 -7.3e-05
|
||||||
|
Ta 2.0999 2.0929 0.0 -9e-06 0.000173 9e-06
|
||||||
|
Ta 0.0006 2.091 2.1017 -9.5e-05 0.000938 7.3e-05
|
||||||
|
Ta 0.0 0.0 0.0 9e-06 -0.000173 -9e-06
|
||||||
|
4
|
||||||
|
Lattice = "4.1985001564 0.0 0.0 -0.0179999992251 4.19869995117 0.0 -0.00079999997979 0.0184000004083 4.19780015945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434009 stress="33693.26 4132.23 124.97999999999999 4132.23 32953.46 -4050.66 124.97999999999999 -4050.66 22096.65"
|
||||||
|
Ta 2.0988 0.0092 2.0989 0.000663 0.000517 0.000224
|
||||||
|
Ta 2.0903 2.0994 0.0 -0.000663 -0.000517 -0.000224
|
||||||
|
Ta -0.0094 2.1086 2.0989 1.4e-05 -0.000453 7.2e-05
|
||||||
|
Ta 0.0 0.0 0.0 -1.4e-05 0.000453 -7.2e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.20100021362 0.0 0.0 -0.00910000037402 4.19759988785 0.0 -0.00689999992028 0.00609999988228 4.20090007782" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436262 stress="32759.129999999997 2409.49 1583.58 2409.49 32101.69 -912.27 1583.58 -912.27 21073.66"
|
||||||
|
Ta 2.088 4.2006 2.1005 -0.001062 0.001392 -0.000497
|
||||||
|
Ta 2.0959 2.0988 0.0 0.000982 -0.000276 0.000312
|
||||||
|
Ta -0.008 2.1019 2.1005 -4.7e-05 -0.001302 -6.7e-05
|
||||||
|
Ta 0.0 0.0 0.0 0.000128 0.000186 0.000252
|
||||||
|
4
|
||||||
|
Lattice = "4.21759986877 0.0 0.0 0.0156999994069 4.18800020218 0.0 0.00659999996424 0.0181000009179 4.18650007248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434505 stress="37654.36 -3876.7999999999997 -1440.8799999999999 -3876.7999999999997 32519.67 -4103.17 -1440.8799999999999 -4103.17 23829.38"
|
||||||
|
Ta 2.1278 4.197 2.0932 -0.000269 0.000298 0.000324
|
||||||
|
Ta 2.1166 2.094 0.0 0.000269 -0.000298 -0.000324
|
||||||
|
Ta 4.2287 2.103 2.0932 0.000297 0.000285 0.000327
|
||||||
|
Ta 0.0 0.0 0.0 -0.000297 -0.000285 -0.000327
|
||||||
|
4
|
||||||
|
Lattice = "4.19199991226 0.0 0.0 0.01070000045 4.21519994736 0.0 -0.0195000004023 0.0172000005841 4.19929981232" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438768 stress="27465.83 -1845.49 4487.129999999999 -1845.49 32725.54 -3897.0099999999998 4487.129999999999 -3897.0099999999998 17774.13"
|
||||||
|
Ta 2.0863 0.0086 2.0996 -0.000554 6.9e-05 0.000378
|
||||||
|
Ta 2.1013 2.1076 0.0 0.000554 -6.9e-05 -0.000378
|
||||||
|
Ta 4.1876 2.1162 2.0996 -9.3e-05 3.9e-05 0.000372
|
||||||
|
Ta 0.0 0.0 0.0 9.3e-05 -3.9e-05 -0.000372
|
||||||
|
4
|
||||||
|
Lattice = "4.20120000839 0.0 0.0 -0.00980000011623 4.21460008621 0.0 0.0137000000104 -0.0104000000283 4.19080018997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440254 stress="26850.75 1979.56 -3070.84 1979.56 30335.71 2128.91 -3070.84 2128.91 16599.23"
|
||||||
|
Ta 2.1074 -0.0052 2.0954 0.000286 -4.3e-05 -9.2e-05
|
||||||
|
Ta 2.0957 2.1073 0.0 -0.000286 4.3e-05 9.2e-05
|
||||||
|
Ta 4.2031 2.1021 2.0954 0.000286 -4.3e-05 -9.2e-05
|
||||||
|
Ta 0.0 0.0 0.0 -0.000286 4.3e-05 9.2e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.18440008163 0.0 0.0 -0.0175000000745 4.18079996109 0.0 -0.0194000005722 0.0108000002801 4.21099996567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.42286 stress="40368.11 3432.0 3719.6699999999996 3432.0 39974.420000000006 -1873.58 3719.6699999999996 -1873.58 31423.030000000002"
|
||||||
|
Ta 2.0825 0.0054 2.1055 -0.000359 6e-05 5.6e-05
|
||||||
|
Ta 2.0834 2.0904 0.0 0.000359 -6e-05 -5.6e-05
|
||||||
|
Ta 4.1659 2.0958 2.1055 0.000359 -6e-05 -5.6e-05
|
||||||
|
Ta 0.0 0.0 0.0 -0.000359 6e-05 5.6e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.18879985809 0.0 0.0 -0.0208000000566 4.18480014801 0.0 -0.00730000017211 -0.0186999998987 4.19089984894" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.418078 stress="45790.12 4993.91 1730.1100000000001 4993.91 45930.82 3649.4300000000003 1730.1100000000001 3649.4300000000003 35583.67"
|
||||||
|
Ta 2.0907 -0.0093 2.0955 0.000623 -0.000961 -0.000332
|
||||||
|
Ta 2.084 2.0924 0.0 -0.000626 -0.000189 0.000487
|
||||||
|
Ta 4.1747 2.083 2.0955 0.000372 0.001139 -0.000549
|
||||||
|
Ta 0.0 0.0 0.0 -0.000369 1e-05 0.000393
|
||||||
|
4
|
||||||
|
Lattice = "4.19479990005 0.0 0.0 -0.00620000017807 4.21269989014 0.0 -0.01600000076 -0.0153000000864 4.20469999313" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440513 stress="22841.39 1639.92 3610.02 1639.92 27085.86 3356.16 3610.02 3356.16 13927.91"
|
||||||
|
Ta 2.0894 -0.0076 2.1024 -0.000112 -0.000351 -0.000518
|
||||||
|
Ta 2.0943 2.1064 0.0 0.00016 -0.000267 0.000412
|
||||||
|
Ta -0.0111 2.0987 2.1024 -0.00016 0.000267 -0.000412
|
||||||
|
Ta 0.0 0.0 0.0 0.000112 0.000351 0.000518
|
||||||
|
4
|
||||||
|
Lattice = "4.18660020828 0.0 0.0 -0.0172000005841 4.17999982834 0.0 -0.0137000000104 0.0121999997646 4.18389987946" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.409824 stress="54573.9 3803.25 2849.0 3803.25 53362.96 -2844.54 2849.0 -2844.54 43325.58"
|
||||||
|
Ta 2.0692 4.1861 2.092 0.000705 -1.8e-05 -0.000526
|
||||||
|
Ta 2.0847 2.09 0.0 -0.000705 1.8e-05 0.000526
|
||||||
|
Ta 4.1711 2.0961 2.092 0.000705 -1.8e-05 -0.000526
|
||||||
|
Ta 0.0 0.0 0.0 -0.000705 1.8e-05 0.000526
|
||||||
|
4
|
||||||
|
Lattice = "4.20060014725 0.0 0.0 0.00219999998808 4.19719982147 0.0 -0.0162000004202 -0.00079999997979 4.21750020981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440329 stress="24420.449999999997 -556.41 3615.46 -556.41 22664.89 379.38 3615.46 379.38 13111.85"
|
||||||
|
Ta 2.0922 -0.0004 2.1088 1.1e-05 9e-05 -0.000468
|
||||||
|
Ta 2.1014 2.0986 0.0 -1.1e-05 -9e-05 0.000468
|
||||||
|
Ta -0.007 2.0982 2.1088 1.1e-05 9e-05 -0.000468
|
||||||
|
Ta 0.0 0.0 0.0 -1.1e-05 -9e-05 0.000468
|
||||||
|
4
|
||||||
|
Lattice = "4.19640016556 0.0 0.0 0.00889999978244 4.20380020142 0.0 -0.0110999997705 0.0162000004202 4.20480012894" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.43773 stress="26565.65 -1735.6799999999998 2480.6400000000003 -1735.6799999999998 28315.010000000002 -3741.6200000000003 2480.6400000000003 -3741.6200000000003 17263.329999999998"
|
||||||
|
Ta 2.0927 0.0081 2.1024 -0.00063 -0.000147 2e-05
|
||||||
|
Ta 2.1026 2.1019 0.0 0.00063 0.000147 -2e-05
|
||||||
|
Ta -0.0011 2.11 2.1024 9.4e-05 3.4e-05 -2e-06
|
||||||
|
Ta 0.0 0.0 0.0 -9.4e-05 -3.4e-05 2e-06
|
||||||
|
4
|
||||||
|
Lattice = "4.18130016327 0.0 0.0 0.0177999995649 4.18319988251 0.0 -0.00340000004508 -0.0187999997288 4.19859981537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.416525 stress="45103.520000000004 -3012.21 864.34 -3012.21 46101.13 4242.0 864.34 4242.0 36460.39"
|
||||||
|
Ta 2.089 -0.0094 2.0993 -0.000372 -6.9e-05 -1.6e-05
|
||||||
|
Ta 2.0996 2.0916 0.0 -0.000372 -6.9e-05 -1.6e-05
|
||||||
|
Ta 0.0072 2.0822 2.0993 0.000372 6.9e-05 1.6e-05
|
||||||
|
Ta 0.0 0.0 0.0 0.000372 6.9e-05 1.6e-05
|
||||||
|
4
|
||||||
|
Lattice = "4.19229984283 0.0 0.0 0.001200000057 4.20900011063 0.0 -0.0151000004262 -0.00659999996424 4.21150016785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440293 stress="27393.899999999998 -151.45 2769.0 -151.45 30944.28 1878.31 2769.0 1878.31 18332.49"
|
||||||
|
Ta 2.0886 -0.0033 2.1058 -0.00024 0.0 -0.000304
|
||||||
|
Ta 2.0967 2.1045 0.0 0.00024 0.0 0.000304
|
||||||
|
Ta 4.1853 2.1012 2.1058 0.000234 0.0 -0.000306
|
||||||
|
Ta 0.0 0.0 0.0 -0.000234 0.0 0.000306
|
||||||
|
4
|
||||||
|
Lattice = "4.18419981003 0.0 0.0 0.0206000003964 4.209400177 0.0 -0.0109999999404 -0.00480000022799 4.21589994431" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.43839 stress="21338.170000000002 -4162.9 2184.87 -4162.9 28153.19 1038.1 2184.87 1038.1 15498.07"
|
||||||
|
Ta 2.1072 4.207 2.1079 -1.6e-05 9e-06 0.00028
|
||||||
|
Ta 2.1024 2.1047 0.0 1.6e-05 -9e-06 -0.00028
|
||||||
|
Ta 4.189 2.1023 2.1079 -1.6e-05 9e-06 0.00028
|
||||||
|
Ta 0.0 0.0 0.0 1.6e-05 -9e-06 -0.00028
|
||||||
|
4
|
||||||
|
Lattice = "4.17980003357 0.0 0.0 0.00789999961853 4.21220016479 0.0 0.0197000000626 -0.00270000007004 4.2185997963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438916 stress="20722.52 -1865.4599999999998 -4386.49 -1865.4599999999998 29240.06 779.2900000000001 -4386.49 779.2900000000001 15461.880000000001"
|
||||||
|
Ta 2.0998 -0.0013 2.1093 -0.00064 -0.000286 9e-05
|
||||||
|
Ta 2.0939 2.1061 0.0 -0.000872 0.000312 -7.4e-05
|
||||||
|
Ta 4.1936 2.1048 2.1093 0.000872 -0.000312 7.4e-05
|
||||||
|
Ta 0.0 0.0 0.0 0.00064 0.000286 -9e-05
|
||||||
572
examples/PACKAGES/pod/Ta/XYZ/GSF_110.xyz
Normal file
572
examples/PACKAGES/pod/Ta/XYZ/GSF_110.xyz
Normal file
@ -0,0 +1,572 @@
|
|||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.068761 stress="-2699.74 -3225.67 0.0 -3225.67 -11966.73 0.0 0.0 0.0 8811.74"
|
||||||
|
Ta 2.34759 1.66 0.09121 0.0 0.0 0.002389
|
||||||
|
Ta 0.0 0.0 0.09121 0.0 0.0 0.002389
|
||||||
|
Ta 0.0 1.66 2.3361 0.0 0.0 -0.010927
|
||||||
|
Ta 2.34759 0.0 2.3361 0.0 0.0 -0.010927
|
||||||
|
Ta 2.34759 1.66 4.68536 0.0 0.0 -0.004142
|
||||||
|
Ta 0.0 0.0 4.68536 0.0 0.0 -0.004142
|
||||||
|
Ta 0.0 1.66 7.03392 0.0 0.0 0.078092
|
||||||
|
Ta 2.34759 0.0 7.03392 0.0 0.0 0.078092
|
||||||
|
Ta 2.34759 1.66 9.38594 0.0 0.0 -0.152903
|
||||||
|
Ta 0.0 0.0 9.38594 0.0 0.0 -0.152903
|
||||||
|
Ta 0.0 1.66 11.73648 0.0 0.0 -0.861147
|
||||||
|
Ta 2.34759 0.0 11.73648 0.0 0.0 -0.861147
|
||||||
|
Ta 3.52139 2.49 14.08712 0.0 0.0 0.861147
|
||||||
|
Ta 1.1738 0.83 14.08712 0.0 0.0 0.861147
|
||||||
|
Ta 1.1738 2.49 16.43764 0.0 0.0 0.152903
|
||||||
|
Ta 3.52139 0.83 16.43764 0.0 0.0 0.152903
|
||||||
|
Ta 3.52139 2.49 18.78966 0.0 0.0 -0.078092
|
||||||
|
Ta 1.1738 0.83 18.78966 0.0 0.0 -0.078092
|
||||||
|
Ta 1.1738 2.49 21.13823 0.0 0.0 0.004142
|
||||||
|
Ta 3.52139 0.83 21.13823 0.0 0.0 0.004142
|
||||||
|
Ta 3.52139 2.49 23.48739 0.0 0.0 0.010927
|
||||||
|
Ta 1.1738 0.83 23.48739 0.0 0.0 0.010927
|
||||||
|
Ta 1.1738 2.49 25.73229 0.0 0.0 -0.002389
|
||||||
|
Ta 3.52139 0.83 25.73229 0.0 0.0 -0.002389
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.784296 stress="-9310.84 -724.11 -1802.3100000000002 -724.11 -7581.28 -1731.35 -1802.3100000000002 -1731.35 -145.04"
|
||||||
|
Ta 2.34759 1.66 0.09121 -0.000195 -0.00161 0.000812
|
||||||
|
Ta 0.0 0.0 0.09121 -0.000195 -0.00161 0.000812
|
||||||
|
Ta 0.0 1.66 2.3361 -0.000284 0.000353 -0.002185
|
||||||
|
Ta 2.34759 0.0 2.3361 -0.000284 0.000353 -0.002185
|
||||||
|
Ta 2.34759 1.66 4.68536 0.008799 -0.00141 -0.002306
|
||||||
|
Ta 0.0 0.0 4.68536 0.008799 -0.00141 -0.002306
|
||||||
|
Ta 0.0 1.66 7.03392 -0.006695 0.021282 0.017658
|
||||||
|
Ta 2.34759 0.0 7.03392 -0.006695 0.021282 0.017658
|
||||||
|
Ta 2.34759 1.66 9.38594 -0.014885 -0.089566 0.000145
|
||||||
|
Ta 0.0 0.0 9.38594 -0.014885 -0.089566 0.000145
|
||||||
|
Ta 0.0 1.66 11.73648 0.220002 0.367425 -0.11205
|
||||||
|
Ta 2.34759 0.0 11.73648 0.220002 0.367425 -0.11205
|
||||||
|
Ta 2.58235 1.826 14.08712 -0.220002 -0.367425 0.11205
|
||||||
|
Ta 0.23476 0.166 14.08712 -0.220002 -0.367425 0.11205
|
||||||
|
Ta 0.23476 1.826 16.43764 0.014885 0.089566 -0.000145
|
||||||
|
Ta 2.58235 0.166 16.43764 0.014885 0.089566 -0.000145
|
||||||
|
Ta 2.58235 1.826 18.78966 0.006695 -0.021282 -0.017658
|
||||||
|
Ta 0.23476 0.166 18.78966 0.006695 -0.021282 -0.017658
|
||||||
|
Ta 0.23476 1.826 21.13823 -0.008799 0.00141 0.002306
|
||||||
|
Ta 2.58235 0.166 21.13823 -0.008799 0.00141 0.002306
|
||||||
|
Ta 2.58235 1.826 23.48739 0.000284 -0.000353 0.002185
|
||||||
|
Ta 0.23476 0.166 23.48739 0.000284 -0.000353 0.002185
|
||||||
|
Ta 0.23476 1.826 25.73229 0.000195 0.00161 -0.000812
|
||||||
|
Ta 2.58235 0.166 25.73229 0.000195 0.00161 -0.000812
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.901657 stress="-9711.95 0.0 0.0 0.0 -7971.759999999999 0.0 0.0 0.0 -387.39"
|
||||||
|
Ta 2.34759 1.66 0.09122 0.0 0.0 -2.1e-05
|
||||||
|
Ta 0.0 0.0 0.09122 0.0 0.0 -2.1e-05
|
||||||
|
Ta 0.0 1.66 2.33609 0.0 0.0 0.000332
|
||||||
|
Ta 2.34759 0.0 2.33609 0.0 0.0 0.000332
|
||||||
|
Ta 2.34759 1.66 4.68537 0.0 0.0 0.000393
|
||||||
|
Ta 0.0 0.0 4.68537 0.0 0.0 0.000393
|
||||||
|
Ta 0.0 1.66 7.03419 0.0 0.0 8.4e-05
|
||||||
|
Ta 2.34759 0.0 7.03419 0.0 0.0 8.4e-05
|
||||||
|
Ta 2.34759 1.66 9.38555 0.0 0.0 -0.000286
|
||||||
|
Ta 0.0 0.0 9.38555 0.0 0.0 -0.000286
|
||||||
|
Ta 0.0 1.66 11.73665 0.0 0.0 -0.000509
|
||||||
|
Ta 2.34759 0.0 11.73665 0.0 0.0 -0.000509
|
||||||
|
Ta 4.69519 0.0 14.08695 0.0 0.0 0.000509
|
||||||
|
Ta 2.3476 1.66 14.08695 0.0 0.0 0.000509
|
||||||
|
Ta 2.3476 0.0 16.43803 0.0 0.0 0.000286
|
||||||
|
Ta 4.69519 1.66 16.43803 0.0 0.0 0.000286
|
||||||
|
Ta 4.69519 0.0 18.78939 0.0 0.0 -8.4e-05
|
||||||
|
Ta 2.3476 1.66 18.78939 0.0 0.0 -8.4e-05
|
||||||
|
Ta 2.3476 0.0 21.13822 0.0 0.0 -0.000393
|
||||||
|
Ta 4.69519 1.66 21.13822 0.0 0.0 -0.000393
|
||||||
|
Ta 4.69519 0.0 23.4874 0.0 0.0 -0.000332
|
||||||
|
Ta 2.3476 1.66 23.4874 0.0 0.0 -0.000332
|
||||||
|
Ta 2.3476 0.0 25.73228 0.0 0.0 2.1e-05
|
||||||
|
Ta 4.69519 1.66 25.73228 0.0 0.0 2.1e-05
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.584238 stress="-8455.84 -1472.71 2162.92 -1472.71 -8121.589999999999 1800.64 2162.92 1800.64 -338.96"
|
||||||
|
Ta 2.34759 1.66 0.07452 -0.000101 0.002118 -0.001067
|
||||||
|
Ta 0.0 0.0 0.07452 -0.000101 0.002118 -0.001067
|
||||||
|
Ta 0.0 1.66 2.31914 0.000559 -0.002302 0.001125
|
||||||
|
Ta 2.34759 0.0 2.31914 0.000559 -0.002302 0.001125
|
||||||
|
Ta 2.34759 1.66 4.6683 -0.011564 0.001165 -0.001122
|
||||||
|
Ta 0.0 0.0 4.6683 -0.011564 0.001165 -0.001122
|
||||||
|
Ta 0.0 1.66 7.0214 0.010839 -0.033575 -0.000333
|
||||||
|
Ta 2.34759 0.0 7.0214 0.010839 -0.033575 -0.000333
|
||||||
|
Ta 2.34759 1.66 9.36328 0.008027 0.132954 0.000561
|
||||||
|
Ta 0.0 0.0 9.36328 0.008027 0.132954 0.000561
|
||||||
|
Ta 0.0 1.66 11.70268 -0.232266 -0.441609 -0.001106
|
||||||
|
Ta 2.34759 0.0 11.70268 -0.232266 -0.441609 -0.001106
|
||||||
|
Ta 4.22567 2.988 14.12092 0.232266 0.441609 0.001106
|
||||||
|
Ta 1.87808 1.328 14.12092 0.232266 0.441609 0.001106
|
||||||
|
Ta 1.87808 2.988 16.4603 -0.008027 -0.132954 -0.000561
|
||||||
|
Ta 4.22567 1.328 16.4603 -0.008027 -0.132954 -0.000561
|
||||||
|
Ta 4.22567 2.988 18.80218 -0.010839 0.033575 0.000333
|
||||||
|
Ta 1.87808 1.328 18.80218 -0.010839 0.033575 0.000333
|
||||||
|
Ta 1.87808 2.988 21.15529 0.011564 -0.001165 0.001122
|
||||||
|
Ta 4.22567 1.328 21.15529 0.011564 -0.001165 0.001122
|
||||||
|
Ta 4.22567 2.988 23.50435 -0.000559 0.002302 -0.001125
|
||||||
|
Ta 1.87808 1.328 23.50435 -0.000559 0.002302 -0.001125
|
||||||
|
Ta 1.87808 2.988 25.74898 0.000101 -0.002118 0.001067
|
||||||
|
Ta 4.22567 1.328 25.74898 0.000101 -0.002118 0.001067
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.784283 stress="-9315.08 -723.62 1802.65 -723.62 -7584.349999999999 1731.7800000000002 1802.65 1731.7800000000002 -137.97"
|
||||||
|
Ta 2.34759 1.66 0.09121 0.000196 0.00161 0.000943
|
||||||
|
Ta 0.0 0.0 0.09121 0.000196 0.00161 0.000943
|
||||||
|
Ta 0.0 1.66 2.3361 0.000284 -0.000353 -0.002245
|
||||||
|
Ta 2.34759 0.0 2.3361 0.000284 -0.000353 -0.002245
|
||||||
|
Ta 2.34759 1.66 4.68536 -0.008799 0.00141 -0.002392
|
||||||
|
Ta 0.0 0.0 4.68536 -0.008799 0.00141 -0.002392
|
||||||
|
Ta 0.0 1.66 7.03392 0.006694 -0.021282 0.017465
|
||||||
|
Ta 2.34759 0.0 7.03392 0.006694 -0.021282 0.017465
|
||||||
|
Ta 2.34759 1.66 9.38594 0.014872 0.089556 -4.7e-05
|
||||||
|
Ta 0.0 0.0 9.38594 0.014872 0.089556 -4.7e-05
|
||||||
|
Ta 0.0 1.66 11.73648 -0.219937 -0.367391 -0.112068
|
||||||
|
Ta 2.34759 0.0 11.73648 -0.219937 -0.367391 -0.112068
|
||||||
|
Ta 4.46043 3.154 14.08712 0.219937 0.367391 0.112068
|
||||||
|
Ta 2.11284 1.494 14.08712 0.219937 0.367391 0.112068
|
||||||
|
Ta 2.11284 3.154 16.43764 -0.014872 -0.089556 4.7e-05
|
||||||
|
Ta 4.46043 1.494 16.43764 -0.014872 -0.089556 4.7e-05
|
||||||
|
Ta 4.46043 3.154 18.78966 -0.006694 0.021282 -0.017465
|
||||||
|
Ta 2.11284 1.494 18.78966 -0.006694 0.021282 -0.017465
|
||||||
|
Ta 2.11284 3.154 21.13823 0.008799 -0.00141 0.002392
|
||||||
|
Ta 4.46043 1.494 21.13823 0.008799 -0.00141 0.002392
|
||||||
|
Ta 4.46043 3.154 23.48739 -0.000284 0.000353 0.002245
|
||||||
|
Ta 2.11284 1.494 23.48739 -0.000284 0.000353 0.002245
|
||||||
|
Ta 2.11284 3.154 25.73229 -0.000196 -0.00161 -0.000943
|
||||||
|
Ta 4.46043 1.494 25.73229 -0.000196 -0.00161 -0.000943
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.302158 stress="-5999.0 -2091.5499999999997 -2060.3199999999997 -2091.5499999999997 -8316.509999999998 -1933.87 -2060.3199999999997 -1933.87 4767.089999999999"
|
||||||
|
Ta 2.34759 1.66 0.09121 0.000338 -0.000764 0.003013
|
||||||
|
Ta 0.0 0.0 0.09121 0.000338 -0.000764 0.003013
|
||||||
|
Ta 0.0 1.66 2.3361 -0.000192 0.002217 -0.008533
|
||||||
|
Ta 2.34759 0.0 2.3361 -0.000192 0.002217 -0.008533
|
||||||
|
Ta 2.34759 1.66 4.68536 0.007402 -0.005681 -0.01113
|
||||||
|
Ta 0.0 0.0 4.68536 0.007402 -0.005681 -0.01113
|
||||||
|
Ta 0.0 1.66 7.03392 -0.010084 0.035505 0.068653
|
||||||
|
Ta 2.34759 0.0 7.03392 -0.010084 0.035505 0.068653
|
||||||
|
Ta 2.34759 1.66 9.38594 0.009421 -0.162853 -0.055133
|
||||||
|
Ta 0.0 0.0 9.38594 0.009421 -0.162853 -0.055133
|
||||||
|
Ta 0.0 1.66 11.73648 0.194592 0.543144 -0.645035
|
||||||
|
Ta 2.34759 0.0 11.73648 0.194592 0.543144 -0.645035
|
||||||
|
Ta 3.05187 2.158 14.08712 -0.194592 -0.543144 0.645035
|
||||||
|
Ta 0.70428 0.498 14.08712 -0.194592 -0.543144 0.645035
|
||||||
|
Ta 0.70428 2.158 16.43764 -0.009421 0.162853 0.055133
|
||||||
|
Ta 3.05187 0.498 16.43764 -0.009421 0.162853 0.055133
|
||||||
|
Ta 3.05187 2.158 18.78966 0.010084 -0.035505 -0.068653
|
||||||
|
Ta 0.70428 0.498 18.78966 0.010084 -0.035505 -0.068653
|
||||||
|
Ta 0.70428 2.158 21.13823 -0.007402 0.005681 0.01113
|
||||||
|
Ta 3.05187 0.498 21.13823 -0.007402 0.005681 0.01113
|
||||||
|
Ta 3.05187 2.158 23.48739 0.000192 -0.002217 0.008533
|
||||||
|
Ta 0.70428 0.498 23.48739 0.000192 -0.002217 0.008533
|
||||||
|
Ta 0.70428 2.158 25.73229 -0.000338 0.000764 -0.003013
|
||||||
|
Ta 3.05187 0.498 25.73229 -0.000338 0.000764 -0.003013
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.55564 stress="-7951.990000000001 -1470.47 -2323.28 -1470.47 -7087.54 -2242.19 -2323.28 -2242.19 1393.38"
|
||||||
|
Ta 2.34759 1.66 0.09121 6.8e-05 -0.00218 0.002247
|
||||||
|
Ta 0.0 0.0 0.09121 6.8e-05 -0.00218 0.002247
|
||||||
|
Ta 0.0 1.66 2.3361 -0.000373 0.001531 -0.005318
|
||||||
|
Ta 2.34759 0.0 2.3361 -0.000373 0.001531 -0.005318
|
||||||
|
Ta 2.34759 1.66 4.68536 0.011743 -0.002192 -0.00859
|
||||||
|
Ta 0.0 0.0 4.68536 0.011743 -0.002192 -0.00859
|
||||||
|
Ta 0.0 1.66 7.03392 -0.010535 0.038081 0.052269
|
||||||
|
Ta 2.34759 0.0 7.03392 -0.010535 0.038081 0.052269
|
||||||
|
Ta 2.34759 1.66 9.38594 -0.00905 -0.147322 -0.015198
|
||||||
|
Ta 0.0 0.0 9.38594 -0.00905 -0.147322 -0.015198
|
||||||
|
Ta 0.0 1.66 11.73648 0.255618 0.52958 -0.348689
|
||||||
|
Ta 2.34759 0.0 11.73648 0.255618 0.52958 -0.348689
|
||||||
|
Ta 2.81711 1.992 14.08712 -0.255618 -0.52958 0.348689
|
||||||
|
Ta 0.46952 0.332 14.08712 -0.255618 -0.52958 0.348689
|
||||||
|
Ta 0.46952 1.992 16.43764 0.00905 0.147322 0.015198
|
||||||
|
Ta 2.81711 0.332 16.43764 0.00905 0.147322 0.015198
|
||||||
|
Ta 2.81711 1.992 18.78966 0.010535 -0.038081 -0.052269
|
||||||
|
Ta 0.46952 0.332 18.78966 0.010535 -0.038081 -0.052269
|
||||||
|
Ta 0.46952 1.992 21.13823 -0.011743 0.002192 0.00859
|
||||||
|
Ta 2.81711 0.332 21.13823 -0.011743 0.002192 0.00859
|
||||||
|
Ta 2.81711 1.992 23.48739 0.000373 -0.001531 0.005318
|
||||||
|
Ta 0.46952 0.332 23.48739 0.000373 -0.001531 0.005318
|
||||||
|
Ta 0.46952 1.992 25.73229 -6.8e-05 0.00218 -0.002247
|
||||||
|
Ta 2.81711 0.332 25.73229 -6.8e-05 0.00218 -0.002247
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.246939 stress="-7247.110000000001 -2088.01 900.26 -2088.01 -12867.95 522.24 900.26 522.24 -343.87"
|
||||||
|
Ta 2.34759 1.66 0.0313 -0.000299 2.9e-05 0.000555
|
||||||
|
Ta 0.0 0.0 0.0313 -0.000299 2.9e-05 0.000555
|
||||||
|
Ta 0.0 1.66 2.27588 0.000225 -0.001627 0.00115
|
||||||
|
Ta 2.34759 0.0 2.27588 0.000225 -0.001627 0.00115
|
||||||
|
Ta 2.34759 1.66 4.62506 -0.002747 0.002713 0.000254
|
||||||
|
Ta 0.0 0.0 4.62506 -0.002747 0.002713 0.000254
|
||||||
|
Ta 0.0 1.66 6.98061 0.004373 -0.018318 9.6e-05
|
||||||
|
Ta 2.34759 0.0 6.98061 0.004373 -0.018318 9.6e-05
|
||||||
|
Ta 2.34759 1.66 9.31312 -0.010337 0.080996 -2e-06
|
||||||
|
Ta 0.0 0.0 9.31312 -0.010337 0.080996 -2e-06
|
||||||
|
Ta 0.0 1.66 11.6666 -0.064509 -0.216178 0.000109
|
||||||
|
Ta 2.34759 0.0 11.6666 -0.064509 -0.216178 0.000109
|
||||||
|
Ta 3.75615 2.656 14.157 0.064509 0.216178 -0.000109
|
||||||
|
Ta 1.40856 0.996 14.157 0.064509 0.216178 -0.000109
|
||||||
|
Ta 1.40856 2.656 16.51046 0.010337 -0.080996 2e-06
|
||||||
|
Ta 3.75615 0.996 16.51046 0.010337 -0.080996 2e-06
|
||||||
|
Ta 3.75615 2.656 18.84297 -0.004373 0.018318 -9.6e-05
|
||||||
|
Ta 1.40856 0.996 18.84297 -0.004373 0.018318 -9.6e-05
|
||||||
|
Ta 1.40856 2.656 21.19853 0.002747 -0.002713 -0.000254
|
||||||
|
Ta 3.75615 0.996 21.19853 0.002747 -0.002713 -0.000254
|
||||||
|
Ta 3.75615 2.656 23.54761 -0.000225 0.001627 -0.00115
|
||||||
|
Ta 1.40856 0.996 23.54761 -0.000225 0.001627 -0.00115
|
||||||
|
Ta 1.40856 2.656 25.7922 0.000299 -2.9e-05 -0.000555
|
||||||
|
Ta 3.75615 0.996 25.7922 0.000299 -2.9e-05 -0.000555
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.302157 stress="-5999.4800000000005 -2091.2000000000003 2059.81 -2091.2000000000003 -8317.08 1933.52 2059.81 1933.52 4766.58"
|
||||||
|
Ta 2.34759 1.66 0.09121 -0.000338 0.000764 0.003027
|
||||||
|
Ta 0.0 0.0 0.09121 -0.000338 0.000764 0.003027
|
||||||
|
Ta 0.0 1.66 2.3361 0.000192 -0.002217 -0.008526
|
||||||
|
Ta 2.34759 0.0 2.3361 0.000192 -0.002217 -0.008526
|
||||||
|
Ta 2.34759 1.66 4.68536 -0.007402 0.005681 -0.011124
|
||||||
|
Ta 0.0 0.0 4.68536 -0.007402 0.005681 -0.011124
|
||||||
|
Ta 0.0 1.66 7.03392 0.010084 -0.035505 0.068661
|
||||||
|
Ta 2.34759 0.0 7.03392 0.010084 -0.035505 0.068661
|
||||||
|
Ta 2.34759 1.66 9.38594 -0.009421 0.162854 -0.055124
|
||||||
|
Ta 0.0 0.0 9.38594 -0.009421 0.162854 -0.055124
|
||||||
|
Ta 0.0 1.66 11.73648 -0.194591 -0.543144 -0.645027
|
||||||
|
Ta 2.34759 0.0 11.73648 -0.194591 -0.543144 -0.645027
|
||||||
|
Ta 3.99091 2.822 14.08712 0.194591 0.543144 0.645027
|
||||||
|
Ta 1.64332 1.162 14.08712 0.194591 0.543144 0.645027
|
||||||
|
Ta 1.64332 2.822 16.43764 0.009421 -0.162854 0.055124
|
||||||
|
Ta 3.99091 1.162 16.43764 0.009421 -0.162854 0.055124
|
||||||
|
Ta 3.99091 2.822 18.78966 -0.010084 0.035505 -0.068661
|
||||||
|
Ta 1.64332 1.162 18.78966 -0.010084 0.035505 -0.068661
|
||||||
|
Ta 1.64332 2.822 21.13823 0.007402 -0.005681 0.011124
|
||||||
|
Ta 3.99091 1.162 21.13823 0.007402 -0.005681 0.011124
|
||||||
|
Ta 3.99091 2.822 23.48739 -0.000192 0.002217 0.008526
|
||||||
|
Ta 1.64332 1.162 23.48739 -0.000192 0.002217 0.008526
|
||||||
|
Ta 1.64332 2.822 25.73229 0.000338 -0.000764 -0.003027
|
||||||
|
Ta 3.99091 1.162 25.73229 0.000338 -0.000764 -0.003027
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.246935 stress="-7243.7300000000005 -2085.2 -898.75 -2085.2 -12860.99 -521.24 -898.75 -521.24 -339.14"
|
||||||
|
Ta 2.34759 1.66 0.03138 0.000299 -3.1e-05 0.000674
|
||||||
|
Ta 0.0 0.0 0.03138 0.000299 -3.1e-05 0.000674
|
||||||
|
Ta 0.0 1.66 2.276 -0.000225 0.001628 -0.00088
|
||||||
|
Ta 2.34759 0.0 2.276 -0.000225 0.001628 -0.00088
|
||||||
|
Ta 2.34759 1.66 4.62485 0.002741 -0.002715 0.000469
|
||||||
|
Ta 0.0 0.0 4.62485 0.002741 -0.002715 0.000469
|
||||||
|
Ta 0.0 1.66 6.98003 -0.004361 0.018297 0.002362
|
||||||
|
Ta 2.34759 0.0 6.98003 -0.004361 0.018297 0.002362
|
||||||
|
Ta 2.34759 1.66 9.31271 0.010328 -0.080927 0.000615
|
||||||
|
Ta 0.0 0.0 9.31271 0.010328 -0.080927 0.000615
|
||||||
|
Ta 0.0 1.66 11.66645 0.064416 0.215971 0.000489
|
||||||
|
Ta 2.34759 0.0 11.66645 0.064416 0.215971 0.000489
|
||||||
|
Ta 3.28663 2.324 14.15715 -0.064416 -0.215971 -0.000489
|
||||||
|
Ta 0.93904 0.664 14.15715 -0.064416 -0.215971 -0.000489
|
||||||
|
Ta 0.93904 2.324 16.51087 -0.010328 0.080927 -0.000615
|
||||||
|
Ta 3.28663 0.664 16.51087 -0.010328 0.080927 -0.000615
|
||||||
|
Ta 3.28663 2.324 18.84355 0.004361 -0.018297 -0.002362
|
||||||
|
Ta 0.93904 0.664 18.84355 0.004361 -0.018297 -0.002362
|
||||||
|
Ta 0.93904 2.324 21.19874 -0.002741 0.002715 -0.000469
|
||||||
|
Ta 3.28663 0.664 21.19874 -0.002741 0.002715 -0.000469
|
||||||
|
Ta 3.28663 2.324 23.54749 0.000225 -0.001628 0.00088
|
||||||
|
Ta 0.93904 0.664 23.54749 0.000225 -0.001628 0.00088
|
||||||
|
Ta 0.93904 2.324 25.79212 -0.000299 3.1e-05 -0.000674
|
||||||
|
Ta 3.28663 0.664 25.79212 -0.000299 3.1e-05 -0.000674
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.896025 stress="-9869.42 0.0 0.0 0.0 -8124.2 0.0 0.0 0.0 -554.5600000000001"
|
||||||
|
Ta 2.34759 1.66 0.09121 0.0 0.0 0.000102
|
||||||
|
Ta 0.0 0.0 0.09121 0.0 0.0 0.000102
|
||||||
|
Ta 0.0 1.66 2.3361 0.0 0.0 -0.000104
|
||||||
|
Ta 2.34759 0.0 2.3361 0.0 0.0 -0.000104
|
||||||
|
Ta 2.34759 1.66 4.68536 0.0 0.0 0.000115
|
||||||
|
Ta 0.0 0.0 4.68536 0.0 0.0 0.000115
|
||||||
|
Ta 0.0 1.66 7.03392 0.0 0.0 0.002828
|
||||||
|
Ta 2.34759 0.0 7.03392 0.0 0.0 0.002828
|
||||||
|
Ta 2.34759 1.66 9.38594 0.0 0.0 -0.004132
|
||||||
|
Ta 0.0 0.0 9.38594 0.0 0.0 -0.004132
|
||||||
|
Ta 0.0 1.66 11.73648 0.0 0.0 0.001736
|
||||||
|
Ta 2.34759 0.0 11.73648 0.0 0.0 0.001736
|
||||||
|
Ta 2.34759 1.66 14.08712 0.0 0.0 -0.001736
|
||||||
|
Ta 0.0 0.0 14.08712 0.0 0.0 -0.001736
|
||||||
|
Ta 0.0 1.66 16.43764 0.0 0.0 0.004132
|
||||||
|
Ta 2.34759 0.0 16.43764 0.0 0.0 0.004132
|
||||||
|
Ta 2.34759 1.66 18.78966 0.0 0.0 -0.002828
|
||||||
|
Ta 0.0 0.0 18.78966 0.0 0.0 -0.002828
|
||||||
|
Ta 0.0 1.66 21.13823 0.0 0.0 -0.000115
|
||||||
|
Ta 2.34759 0.0 21.13823 0.0 0.0 -0.000115
|
||||||
|
Ta 2.34759 1.66 23.48739 0.0 0.0 0.000104
|
||||||
|
Ta 0.0 0.0 23.48739 0.0 0.0 0.000104
|
||||||
|
Ta 0.0 1.66 25.73229 0.0 0.0 -0.000102
|
||||||
|
Ta 2.34759 0.0 25.73229 0.0 0.0 -0.000102
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.584237 stress="-8428.63 -1472.9 -2164.32 -1472.9 -8091.21 -1800.0100000000002 -2164.32 -1800.0100000000002 -288.22999999999996"
|
||||||
|
Ta 2.34759 1.66 0.07506 0.000102 -0.002133 -0.000914
|
||||||
|
Ta 0.0 0.0 0.07506 0.000102 -0.002133 -0.000914
|
||||||
|
Ta 0.0 1.66 2.31974 -0.000559 0.002291 0.000397
|
||||||
|
Ta 2.34759 0.0 2.31974 -0.000559 0.002291 0.000397
|
||||||
|
Ta 2.34759 1.66 4.6688 0.011573 -0.001165 -0.000831
|
||||||
|
Ta 0.0 0.0 4.6688 0.011573 -0.001165 -0.000831
|
||||||
|
Ta 0.0 1.66 7.02184 -0.010852 0.033591 -0.000593
|
||||||
|
Ta 2.34759 0.0 7.02184 -0.010852 0.033591 -0.000593
|
||||||
|
Ta 2.34759 1.66 9.36366 -0.008031 -0.133014 -0.000394
|
||||||
|
Ta 0.0 0.0 9.36366 -0.008031 -0.133014 -0.000394
|
||||||
|
Ta 0.0 1.66 11.70273 0.232392 0.441681 -0.000156
|
||||||
|
Ta 2.34759 0.0 11.70273 0.232392 0.441681 -0.000156
|
||||||
|
Ta 2.81711 1.992 14.12087 -0.232392 -0.441681 0.000156
|
||||||
|
Ta 0.46952 0.332 14.12087 -0.232392 -0.441681 0.000156
|
||||||
|
Ta 0.46952 1.992 16.45992 0.008031 0.133014 0.000394
|
||||||
|
Ta 2.81711 0.332 16.45992 0.008031 0.133014 0.000394
|
||||||
|
Ta 2.81711 1.992 18.80174 0.010852 -0.033591 0.000593
|
||||||
|
Ta 0.46952 0.332 18.80174 0.010852 -0.033591 0.000593
|
||||||
|
Ta 0.46952 1.992 21.15479 -0.011573 0.001165 0.000831
|
||||||
|
Ta 2.81711 0.332 21.15479 -0.011573 0.001165 0.000831
|
||||||
|
Ta 2.81711 1.992 23.50375 0.000559 -0.002291 -0.000397
|
||||||
|
Ta 0.46952 0.332 23.50375 0.000559 -0.002291 -0.000397
|
||||||
|
Ta 0.46952 1.992 25.74844 -0.000102 0.002133 0.000914
|
||||||
|
Ta 2.81711 0.332 25.74844 -0.000102 0.002133 0.000914
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.124427 stress="-3757.0899999999997 -2887.24 902.0 -2887.24 -10640.1 866.64 902.0 866.64 7774.740000000001"
|
||||||
|
Ta 2.34759 1.66 0.09121 -0.000483 -0.000237 0.002307
|
||||||
|
Ta 0.0 0.0 0.09121 -0.000483 -0.000237 0.002307
|
||||||
|
Ta 0.0 1.66 2.3361 8.9e-05 -0.001539 -0.010324
|
||||||
|
Ta 2.34759 0.0 2.3361 8.9e-05 -0.001539 -0.010324
|
||||||
|
Ta 2.34759 1.66 4.68536 -0.003111 0.003535 -0.007613
|
||||||
|
Ta 0.0 0.0 4.68536 -0.003111 0.003535 -0.007613
|
||||||
|
Ta 0.0 1.66 7.03392 0.007146 -0.021127 0.073738
|
||||||
|
Ta 2.34759 0.0 7.03392 0.007146 -0.021127 0.073738
|
||||||
|
Ta 2.34759 1.66 9.38594 -0.013663 0.107342 -0.116996
|
||||||
|
Ta 0.0 0.0 9.38594 -0.013663 0.107342 -0.116996
|
||||||
|
Ta 0.0 1.66 11.73648 -0.067743 -0.32857 -0.821304
|
||||||
|
Ta 2.34759 0.0 11.73648 -0.067743 -0.32857 -0.821304
|
||||||
|
Ta 3.75615 2.656 14.08712 0.067743 0.32857 0.821304
|
||||||
|
Ta 1.40856 0.996 14.08712 0.067743 0.32857 0.821304
|
||||||
|
Ta 1.40856 2.656 16.43764 0.013663 -0.107342 0.116996
|
||||||
|
Ta 3.75615 0.996 16.43764 0.013663 -0.107342 0.116996
|
||||||
|
Ta 3.75615 2.656 18.78966 -0.007146 0.021127 -0.073738
|
||||||
|
Ta 1.40856 0.996 18.78966 -0.007146 0.021127 -0.073738
|
||||||
|
Ta 1.40856 2.656 21.13823 0.003111 -0.003535 0.007613
|
||||||
|
Ta 3.75615 0.996 21.13823 0.003111 -0.003535 0.007613
|
||||||
|
Ta 3.75615 2.656 23.48739 -8.9e-05 0.001539 0.010324
|
||||||
|
Ta 1.40856 0.996 23.48739 -8.9e-05 0.001539 0.010324
|
||||||
|
Ta 1.40856 2.656 25.73229 0.000483 0.000237 -0.002307
|
||||||
|
Ta 3.75615 0.996 25.73229 0.000483 0.000237 -0.002307
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.379366 stress="-7763.09 -1797.51 1889.74 -1797.51 -10164.59 1320.57 1889.74 1320.57 34.12"
|
||||||
|
Ta 2.34759 1.66 0.05376 -0.000259 0.002166 -0.001263
|
||||||
|
Ta 0.0 0.0 0.05376 -0.000259 0.002166 -0.001263
|
||||||
|
Ta 0.0 1.66 2.29821 0.000506 -0.00178 0.000245
|
||||||
|
Ta 2.34759 0.0 2.29821 0.000506 -0.00178 0.000245
|
||||||
|
Ta 2.34759 1.66 4.64698 -0.007327 0.004782 -0.001824
|
||||||
|
Ta 0.0 0.0 4.64698 -0.007327 0.004782 -0.001824
|
||||||
|
Ta 0.0 1.66 7.00162 0.008163 -0.030937 -0.001313
|
||||||
|
Ta 2.34759 0.0 7.00162 0.008163 -0.030937 -0.001313
|
||||||
|
Ta 2.34759 1.66 9.33764 -0.007098 0.132381 -0.001661
|
||||||
|
Ta 0.0 0.0 9.33764 -0.007098 0.132381 -0.001661
|
||||||
|
Ta 0.0 1.66 11.67998 -0.168672 -0.393164 0.000838
|
||||||
|
Ta 2.34759 0.0 11.67998 -0.168672 -0.393164 0.000838
|
||||||
|
Ta 3.99091 2.822 14.14362 0.168672 0.393164 -0.000838
|
||||||
|
Ta 1.64332 1.162 14.14362 0.168672 0.393164 -0.000838
|
||||||
|
Ta 1.64332 2.822 16.48594 0.007098 -0.132381 0.001661
|
||||||
|
Ta 3.99091 1.162 16.48594 0.007098 -0.132381 0.001661
|
||||||
|
Ta 3.99091 2.822 18.82196 -0.008163 0.030937 0.001313
|
||||||
|
Ta 1.64332 1.162 18.82196 -0.008163 0.030937 0.001313
|
||||||
|
Ta 1.64332 2.822 21.17661 0.007327 -0.004782 0.001824
|
||||||
|
Ta 3.99091 1.162 21.17661 0.007327 -0.004782 0.001824
|
||||||
|
Ta 3.99091 2.822 23.52528 -0.000506 0.00178 -0.000245
|
||||||
|
Ta 1.64332 1.162 23.52528 -0.000506 0.00178 -0.000245
|
||||||
|
Ta 1.64332 2.822 25.76974 0.000259 -0.002166 0.001263
|
||||||
|
Ta 3.99091 1.162 25.76974 0.000259 -0.002166 0.001263
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.37937 stress="-7778.34 -1797.1200000000001 -1889.07 -1797.1200000000001 -10180.85 -1319.78 -1889.07 -1319.78 5.64"
|
||||||
|
Ta 2.34759 1.66 0.0535 0.000258 -0.00217 -0.000937
|
||||||
|
Ta 0.0 0.0 0.0535 0.000258 -0.00217 -0.000937
|
||||||
|
Ta 0.0 1.66 2.29801 -0.000506 0.00178 -2.1e-05
|
||||||
|
Ta 2.34759 0.0 2.29801 -0.000506 0.00178 -2.1e-05
|
||||||
|
Ta 2.34759 1.66 4.64678 0.007324 -0.004781 -0.001649
|
||||||
|
Ta 0.0 0.0 4.64678 0.007324 -0.004781 -0.001649
|
||||||
|
Ta 0.0 1.66 7.00147 -0.00816 0.030933 -0.001233
|
||||||
|
Ta 2.34759 0.0 7.00147 -0.00816 0.030933 -0.001233
|
||||||
|
Ta 2.34759 1.66 9.33754 0.0071 -0.132353 -0.001629
|
||||||
|
Ta 0.0 0.0 9.33754 0.0071 -0.132353 -0.001629
|
||||||
|
Ta 0.0 1.66 11.67995 0.168627 0.393088 0.00081
|
||||||
|
Ta 2.34759 0.0 11.67995 0.168627 0.393088 0.00081
|
||||||
|
Ta 3.05187 2.158 14.14365 -0.168627 -0.393088 -0.00081
|
||||||
|
Ta 0.70428 0.498 14.14365 -0.168627 -0.393088 -0.00081
|
||||||
|
Ta 0.70428 2.158 16.48604 -0.0071 0.132353 0.001629
|
||||||
|
Ta 3.05187 0.498 16.48604 -0.0071 0.132353 0.001629
|
||||||
|
Ta 3.05187 2.158 18.82211 0.00816 -0.030933 0.001233
|
||||||
|
Ta 0.70428 0.498 18.82211 0.00816 -0.030933 0.001233
|
||||||
|
Ta 0.70428 2.158 21.17681 -0.007324 0.004781 0.001649
|
||||||
|
Ta 3.05187 0.498 21.17681 -0.007324 0.004781 0.001649
|
||||||
|
Ta 3.05187 2.158 23.52548 0.000506 -0.00178 2.1e-05
|
||||||
|
Ta 0.70428 0.498 23.52548 0.000506 -0.00178 2.1e-05
|
||||||
|
Ta 0.70428 2.158 25.77 -0.000258 0.00217 0.000937
|
||||||
|
Ta 3.05187 0.498 25.77 -0.000258 0.00217 0.000937
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.124427 stress="-3756.4 -2886.7400000000002 -901.71 -2886.7400000000002 -10639.47 -867.12 -901.71 -867.12 7774.14"
|
||||||
|
Ta 2.34759 1.66 0.09121 0.000483 0.000237 0.002314
|
||||||
|
Ta 0.0 0.0 0.09121 0.000483 0.000237 0.002314
|
||||||
|
Ta 0.0 1.66 2.3361 -8.8e-05 0.001538 -0.010267
|
||||||
|
Ta 2.34759 0.0 2.3361 -8.8e-05 0.001538 -0.010267
|
||||||
|
Ta 2.34759 1.66 4.68536 0.003111 -0.003535 -0.007607
|
||||||
|
Ta 0.0 0.0 4.68536 0.003111 -0.003535 -0.007607
|
||||||
|
Ta 0.0 1.66 7.03392 -0.007146 0.021127 0.073723
|
||||||
|
Ta 2.34759 0.0 7.03392 -0.007146 0.021127 0.073723
|
||||||
|
Ta 2.34759 1.66 9.38594 0.013663 -0.10734 -0.116992
|
||||||
|
Ta 0.0 0.0 9.38594 0.013663 -0.10734 -0.116992
|
||||||
|
Ta 0.0 1.66 11.73648 0.067747 0.328568 -0.821295
|
||||||
|
Ta 2.34759 0.0 11.73648 0.067747 0.328568 -0.821295
|
||||||
|
Ta 3.28663 2.324 14.08712 -0.067747 -0.328568 0.821295
|
||||||
|
Ta 0.93904 0.664 14.08712 -0.067747 -0.328568 0.821295
|
||||||
|
Ta 0.93904 2.324 16.43764 -0.013663 0.10734 0.116992
|
||||||
|
Ta 3.28663 0.664 16.43764 -0.013663 0.10734 0.116992
|
||||||
|
Ta 3.28663 2.324 18.78966 0.007146 -0.021127 -0.073723
|
||||||
|
Ta 0.93904 0.664 18.78966 0.007146 -0.021127 -0.073723
|
||||||
|
Ta 0.93904 2.324 21.13823 -0.003111 0.003535 0.007607
|
||||||
|
Ta 3.28663 0.664 21.13823 -0.003111 0.003535 0.007607
|
||||||
|
Ta 3.28663 2.324 23.48739 8.8e-05 -0.001538 0.010267
|
||||||
|
Ta 0.93904 0.664 23.48739 8.8e-05 -0.001538 0.010267
|
||||||
|
Ta 0.93904 2.324 25.73229 -0.000483 -0.000237 -0.002314
|
||||||
|
Ta 3.28663 0.664 25.73229 -0.000483 -0.000237 -0.002314
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.901657 stress="-9712.87 0.0 0.0 0.0 -7972.25 0.0 0.0 0.0 -388.31"
|
||||||
|
Ta 2.34759 1.66 0.09122 0.0 0.0 -1.6e-05
|
||||||
|
Ta 0.0 0.0 0.09122 0.0 0.0 -1.6e-05
|
||||||
|
Ta 0.0 1.66 2.33609 0.0 0.0 0.000319
|
||||||
|
Ta 2.34759 0.0 2.33609 0.0 0.0 0.000319
|
||||||
|
Ta 2.34759 1.66 4.68537 0.0 0.0 0.0004
|
||||||
|
Ta 0.0 0.0 4.68537 0.0 0.0 0.0004
|
||||||
|
Ta 0.0 1.66 7.03419 0.0 0.0 9.3e-05
|
||||||
|
Ta 2.34759 0.0 7.03419 0.0 0.0 9.3e-05
|
||||||
|
Ta 2.34759 1.66 9.38555 0.0 0.0 -0.000298
|
||||||
|
Ta 0.0 0.0 9.38555 0.0 0.0 -0.000298
|
||||||
|
Ta 0.0 1.66 11.73665 0.0 0.0 -0.000507
|
||||||
|
Ta 2.34759 0.0 11.73665 0.0 0.0 -0.000507
|
||||||
|
Ta 2.34759 1.66 14.08695 0.0 0.0 0.000507
|
||||||
|
Ta 0.0 0.0 14.08695 0.0 0.0 0.000507
|
||||||
|
Ta 0.0 1.66 16.43803 0.0 0.0 0.000298
|
||||||
|
Ta 2.34759 0.0 16.43803 0.0 0.0 0.000298
|
||||||
|
Ta 2.34759 1.66 18.78939 0.0 0.0 -9.3e-05
|
||||||
|
Ta 0.0 0.0 18.78939 0.0 0.0 -9.3e-05
|
||||||
|
Ta 0.0 1.66 21.13822 0.0 0.0 -0.0004
|
||||||
|
Ta 2.34759 0.0 21.13822 0.0 0.0 -0.0004
|
||||||
|
Ta 2.34759 1.66 23.4874 0.0 0.0 -0.000319
|
||||||
|
Ta 0.0 0.0 23.4874 0.0 0.0 -0.000319
|
||||||
|
Ta 0.0 1.66 25.73228 0.0 0.0 1.6e-05
|
||||||
|
Ta 2.34759 0.0 25.73228 0.0 0.0 1.6e-05
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.79264 stress="-9277.630000000001 -706.52 -1762.12 -706.52 -7720.29 -1609.51 -1762.12 -1609.51 -420.21999999999997"
|
||||||
|
Ta 2.34759 1.66 0.0871 -0.000184 -0.001656 0.000674
|
||||||
|
Ta 0.0 0.0 0.0871 -0.000184 -0.001656 0.000674
|
||||||
|
Ta 0.0 1.66 2.332 -0.000294 0.000423 0.000306
|
||||||
|
Ta 2.34759 0.0 2.332 -0.000294 0.000423 0.000306
|
||||||
|
Ta 2.34759 1.66 4.68156 0.008643 -0.001357 -0.001853
|
||||||
|
Ta 0.0 0.0 4.68156 0.008643 -0.001357 -0.001853
|
||||||
|
Ta 0.0 1.66 7.03137 -0.006924 0.020397 -0.000275
|
||||||
|
Ta 2.34759 0.0 7.03137 -0.006924 0.020397 -0.000275
|
||||||
|
Ta 2.34759 1.66 9.38022 -0.01463 -0.087628 0.000622
|
||||||
|
Ta 0.0 0.0 9.38022 -0.01463 -0.087628 0.000622
|
||||||
|
Ta 0.0 1.66 11.72434 0.214497 0.348769 -0.000686
|
||||||
|
Ta 2.34759 0.0 11.72434 0.214497 0.348769 -0.000686
|
||||||
|
Ta 2.58235 1.826 14.09926 -0.214497 -0.348769 0.000686
|
||||||
|
Ta 0.23476 0.166 14.09926 -0.214497 -0.348769 0.000686
|
||||||
|
Ta 0.23476 1.826 16.44336 0.01463 0.087628 -0.000622
|
||||||
|
Ta 2.58235 0.166 16.44336 0.01463 0.087628 -0.000622
|
||||||
|
Ta 2.58235 1.826 18.79221 0.006924 -0.020397 0.000275
|
||||||
|
Ta 0.23476 0.166 18.79221 0.006924 -0.020397 0.000275
|
||||||
|
Ta 0.23476 1.826 21.14203 -0.008643 0.001357 0.001853
|
||||||
|
Ta 2.58235 0.166 21.14203 -0.008643 0.001357 0.001853
|
||||||
|
Ta 2.58235 1.826 23.49149 0.000294 -0.000423 -0.000306
|
||||||
|
Ta 0.23476 0.166 23.49149 0.000294 -0.000423 -0.000306
|
||||||
|
Ta 0.23476 1.826 25.7364 0.000184 0.001656 -0.000674
|
||||||
|
Ta 2.58235 0.166 25.7364 0.000184 0.001656 -0.000674
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.896025 stress="-9868.86 0.0 0.0 0.0 -8124.259999999999 0.0 0.0 0.0 -554.9"
|
||||||
|
Ta 2.34759 1.66 0.09121 0.0 0.0 0.000107
|
||||||
|
Ta 0.0 0.0 0.09121 0.0 0.0 0.000107
|
||||||
|
Ta 0.0 1.66 2.3361 0.0 0.0 -9.8e-05
|
||||||
|
Ta 2.34759 0.0 2.3361 0.0 0.0 -9.8e-05
|
||||||
|
Ta 2.34759 1.66 4.68536 0.0 0.0 0.000111
|
||||||
|
Ta 0.0 0.0 4.68536 0.0 0.0 0.000111
|
||||||
|
Ta 0.0 1.66 7.03392 0.0 0.0 0.002832
|
||||||
|
Ta 2.34759 0.0 7.03392 0.0 0.0 0.002832
|
||||||
|
Ta 2.34759 1.66 9.38594 0.0 0.0 -0.004127
|
||||||
|
Ta 0.0 0.0 9.38594 0.0 0.0 -0.004127
|
||||||
|
Ta 0.0 1.66 11.73648 0.0 0.0 0.001737
|
||||||
|
Ta 2.34759 0.0 11.73648 0.0 0.0 0.001737
|
||||||
|
Ta 4.69519 0.0 14.08712 0.0 0.0 -0.001737
|
||||||
|
Ta 2.3476 1.66 14.08712 0.0 0.0 -0.001737
|
||||||
|
Ta 2.3476 0.0 16.43764 0.0 0.0 0.004127
|
||||||
|
Ta 4.69519 1.66 16.43764 0.0 0.0 0.004127
|
||||||
|
Ta 4.69519 0.0 18.78966 0.0 0.0 -0.002832
|
||||||
|
Ta 2.3476 1.66 18.78966 0.0 0.0 -0.002832
|
||||||
|
Ta 2.3476 0.0 21.13823 0.0 0.0 -0.000111
|
||||||
|
Ta 4.69519 1.66 21.13823 0.0 0.0 -0.000111
|
||||||
|
Ta 4.69519 0.0 23.48739 0.0 0.0 9.8e-05
|
||||||
|
Ta 2.3476 1.66 23.48739 0.0 0.0 9.8e-05
|
||||||
|
Ta 2.3476 0.0 25.73229 0.0 0.0 -0.000107
|
||||||
|
Ta 4.69519 1.66 25.73229 0.0 0.0 -0.000107
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.206496 stress="-6761.16 -2211.9399999999996 0.0 -2211.9399999999996 -14026.06 0.0 0.0 0.0 -201.45"
|
||||||
|
Ta 2.34759 1.66 0.026 0.0 0.0 -0.000166
|
||||||
|
Ta 0.0 0.0 0.026 0.0 0.0 -0.000166
|
||||||
|
Ta 0.0 1.66 2.2705 0.0 0.0 -0.000442
|
||||||
|
Ta 2.34759 0.0 2.2705 0.0 0.0 -0.000442
|
||||||
|
Ta 2.34759 1.66 4.61955 0.0 0.0 -0.001018
|
||||||
|
Ta 0.0 0.0 4.61955 0.0 0.0 -0.001018
|
||||||
|
Ta 0.0 1.66 6.97451 0.0 0.0 0.001141
|
||||||
|
Ta 2.34759 0.0 6.97451 0.0 0.0 0.001141
|
||||||
|
Ta 2.34759 1.66 9.30496 0.0 0.0 0.000143
|
||||||
|
Ta 0.0 0.0 9.30496 0.0 0.0 0.000143
|
||||||
|
Ta 0.0 1.66 11.66343 0.0 0.0 0.002124
|
||||||
|
Ta 2.34759 0.0 11.66343 0.0 0.0 0.002124
|
||||||
|
Ta 3.52139 2.49 14.16017 0.0 0.0 -0.002124
|
||||||
|
Ta 1.1738 0.83 14.16017 0.0 0.0 -0.002124
|
||||||
|
Ta 1.1738 2.49 16.51862 0.0 0.0 -0.000143
|
||||||
|
Ta 3.52139 0.83 16.51862 0.0 0.0 -0.000143
|
||||||
|
Ta 3.52139 2.49 18.84907 0.0 0.0 -0.001141
|
||||||
|
Ta 1.1738 0.83 18.84907 0.0 0.0 -0.001141
|
||||||
|
Ta 1.1738 2.49 21.20404 0.0 0.0 0.001018
|
||||||
|
Ta 3.52139 0.83 21.20404 0.0 0.0 0.001018
|
||||||
|
Ta 3.52139 2.49 23.55299 0.0 0.0 0.000442
|
||||||
|
Ta 1.1738 0.83 23.55299 0.0 0.0 0.000442
|
||||||
|
Ta 1.1738 2.49 25.7975 0.0 0.0 0.000166
|
||||||
|
Ta 3.52139 0.83 25.7975 0.0 0.0 0.000166
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.55564 stress="-7951.26 -1470.33 2322.88 -1470.33 -7086.45 2241.6200000000003 2322.88 2241.6200000000003 1394.24"
|
||||||
|
Ta 2.34759 1.66 0.09121 -6.8e-05 0.00218 0.002238
|
||||||
|
Ta 0.0 0.0 0.09121 -6.8e-05 0.00218 0.002238
|
||||||
|
Ta 0.0 1.66 2.3361 0.000372 -0.001531 -0.005316
|
||||||
|
Ta 2.34759 0.0 2.3361 0.000372 -0.001531 -0.005316
|
||||||
|
Ta 2.34759 1.66 4.68536 -0.011743 0.002192 -0.008604
|
||||||
|
Ta 0.0 0.0 4.68536 -0.011743 0.002192 -0.008604
|
||||||
|
Ta 0.0 1.66 7.03392 0.010535 -0.038081 0.05226
|
||||||
|
Ta 2.34759 0.0 7.03392 0.010535 -0.038081 0.05226
|
||||||
|
Ta 2.34759 1.66 9.38594 0.00905 0.147322 -0.015204
|
||||||
|
Ta 0.0 0.0 9.38594 0.00905 0.147322 -0.015204
|
||||||
|
Ta 0.0 1.66 11.73648 -0.255617 -0.52958 -0.348696
|
||||||
|
Ta 2.34759 0.0 11.73648 -0.255617 -0.52958 -0.348696
|
||||||
|
Ta 4.22567 2.988 14.08712 0.255617 0.52958 0.348696
|
||||||
|
Ta 1.87808 1.328 14.08712 0.255617 0.52958 0.348696
|
||||||
|
Ta 1.87808 2.988 16.43764 -0.00905 -0.147322 0.015204
|
||||||
|
Ta 4.22567 1.328 16.43764 -0.00905 -0.147322 0.015204
|
||||||
|
Ta 4.22567 2.988 18.78966 -0.010535 0.038081 -0.05226
|
||||||
|
Ta 1.87808 1.328 18.78966 -0.010535 0.038081 -0.05226
|
||||||
|
Ta 1.87808 2.988 21.13823 0.011743 -0.002192 0.008604
|
||||||
|
Ta 4.22567 1.328 21.13823 0.011743 -0.002192 0.008604
|
||||||
|
Ta 4.22567 2.988 23.48739 -0.000372 0.001531 0.005316
|
||||||
|
Ta 1.87808 1.328 23.48739 -0.000372 0.001531 0.005316
|
||||||
|
Ta 1.87808 2.988 25.73229 6.8e-05 -0.00218 -0.002238
|
||||||
|
Ta 4.22567 1.328 25.73229 6.8e-05 -0.00218 -0.002238
|
||||||
|
24
|
||||||
|
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.79264 stress="-9276.56 -705.96 1761.7 -705.96 -7718.9800000000005 1609.3500000000001 1761.7 1609.3500000000001 -417.65000000000003"
|
||||||
|
Ta 2.34759 1.66 0.08713 0.000184 0.001656 0.000681
|
||||||
|
Ta 0.0 0.0 0.08713 0.000184 0.001656 0.000681
|
||||||
|
Ta 0.0 1.66 2.33202 0.000294 -0.000424 0.000309
|
||||||
|
Ta 2.34759 0.0 2.33202 0.000294 -0.000424 0.000309
|
||||||
|
Ta 2.34759 1.66 4.68158 -0.008643 0.001357 -0.001844
|
||||||
|
Ta 0.0 0.0 4.68158 -0.008643 0.001357 -0.001844
|
||||||
|
Ta 0.0 1.66 7.03138 0.006924 -0.020398 -0.000267
|
||||||
|
Ta 2.34759 0.0 7.03138 0.006924 -0.020398 -0.000267
|
||||||
|
Ta 2.34759 1.66 9.38023 0.01463 0.087629 0.00063
|
||||||
|
Ta 0.0 0.0 9.38023 0.01463 0.087629 0.00063
|
||||||
|
Ta 0.0 1.66 11.72434 -0.214496 -0.34877 -0.000676
|
||||||
|
Ta 2.34759 0.0 11.72434 -0.214496 -0.34877 -0.000676
|
||||||
|
Ta 4.46043 3.154 14.09926 0.214496 0.34877 0.000676
|
||||||
|
Ta 2.11284 1.494 14.09926 0.214496 0.34877 0.000676
|
||||||
|
Ta 2.11284 3.154 16.44335 -0.01463 -0.087629 -0.00063
|
||||||
|
Ta 4.46043 1.494 16.44335 -0.01463 -0.087629 -0.00063
|
||||||
|
Ta 4.46043 3.154 18.7922 -0.006924 0.020398 0.000267
|
||||||
|
Ta 2.11284 1.494 18.7922 -0.006924 0.020398 0.000267
|
||||||
|
Ta 2.11284 3.154 21.14201 0.008643 -0.001357 0.001844
|
||||||
|
Ta 4.46043 1.494 21.14201 0.008643 -0.001357 0.001844
|
||||||
|
Ta 4.46043 3.154 23.49147 -0.000294 0.000424 -0.000309
|
||||||
|
Ta 2.11284 1.494 23.49147 -0.000294 0.000424 -0.000309
|
||||||
|
Ta 2.11284 3.154 25.73637 -0.000184 -0.001656 -0.000681
|
||||||
|
Ta 4.46043 1.494 25.73637 -0.000184 -0.001656 -0.000681
|
||||||
704
examples/PACKAGES/pod/Ta/XYZ/GSF_112.xyz
Normal file
704
examples/PACKAGES/pod/Ta/XYZ/GSF_112.xyz
Normal file
@ -0,0 +1,704 @@
|
|||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.175835 stress="-13147.16 0.0 -3780.86 0.0 -8634.359999999999 0.0 -3780.86 0.0 -262.94"
|
||||||
|
Ta 0.9892 0.0 2.67612 0.024552 0.0 -0.00195
|
||||||
|
Ta 0.00727 2.34759 4.02628 0.020645 0.0 9.3e-05
|
||||||
|
Ta 2.88247 2.34759 4.02628 0.020645 0.0 9.3e-05
|
||||||
|
Ta 0.17997 0.0 0.13381 0.04617 0.0 -0.000386
|
||||||
|
Ta 3.05517 0.0 0.13381 0.04617 0.0 -0.000386
|
||||||
|
Ta 1.87083 2.34759 1.2728 -0.032821 0.0 -0.001196
|
||||||
|
Ta 4.74604 2.34759 1.2728 -0.032821 0.0 -0.001196
|
||||||
|
Ta 3.86441 0.0 2.67612 0.024552 0.0 -0.00195
|
||||||
|
Ta 0.94648 2.34759 6.72012 0.031811 0.0 0.000572
|
||||||
|
Ta 0.00117 0.0 8.09323 0.426675 0.0 0.000202
|
||||||
|
Ta 2.87637 0.0 8.09323 0.426675 0.0 0.000202
|
||||||
|
Ta 1.91123 0.0 5.35809 -0.1254 0.0 0.000587
|
||||||
|
Ta 4.78644 0.0 5.35809 -0.1254 0.0 0.000587
|
||||||
|
Ta 3.82169 2.34759 6.72012 0.031811 0.0 0.000572
|
||||||
|
Ta 1.9168 2.34759 9.40413 -0.175762 0.0 0.000278
|
||||||
|
Ta 4.79201 2.34759 9.40413 -0.175762 0.0 0.000278
|
||||||
|
Ta 2.10731 0.0 10.91795 0.187758 0.0 0.000468
|
||||||
|
Ta 1.162 2.34759 12.2439 -0.520663 0.0 0.000295
|
||||||
|
Ta 4.0372 2.34759 12.2439 -0.520663 0.0 0.000295
|
||||||
|
Ta 4.98252 0.0 10.91795 0.187758 0.0 0.000468
|
||||||
|
Ta 2.10121 2.34759 14.96595 0.131217 0.0 0.000175
|
||||||
|
Ta 1.11928 0.0 16.30656 -0.015432 0.0 6e-06
|
||||||
|
Ta 3.99448 0.0 16.30656 -0.015432 0.0 6e-06
|
||||||
|
Ta 3.11285 2.34759 17.71541 0.007977 0.0 0.000401
|
||||||
|
Ta 0.23765 2.34759 17.71541 0.007977 0.0 0.000401
|
||||||
|
Ta 3.07245 0.0 13.62798 0.021452 0.0 0.000107
|
||||||
|
Ta 0.19725 0.0 13.62798 0.021452 0.0 0.000107
|
||||||
|
Ta 4.97642 2.34759 14.96595 0.131217 0.0 0.000175
|
||||||
|
Ta 1.92851 0.0 18.85304 -0.028176 0.0 0.00035
|
||||||
|
Ta 4.80372 0.0 18.85304 -0.028176 0.0 0.00035
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.361714 stress="-10339.27 0.0 -4235.839999999999 0.0 -10300.0 0.0 -4235.839999999999 0.0 -143.8"
|
||||||
|
Ta 0.9892 0.0 2.71788 0.039491 0.0 -0.003174
|
||||||
|
Ta 0.00727 2.34759 4.0686 -0.006941 0.0 0.000225
|
||||||
|
Ta 2.88247 2.34759 4.0686 -0.006941 0.0 0.000225
|
||||||
|
Ta 0.17997 0.0 0.18084 0.006017 0.0 -0.000536
|
||||||
|
Ta 3.05517 0.0 0.18084 0.006017 0.0 -0.000536
|
||||||
|
Ta 1.87083 2.34759 1.32379 -0.009843 0.0 -0.001904
|
||||||
|
Ta 4.74604 2.34759 1.32379 -0.009843 0.0 -0.001904
|
||||||
|
Ta 3.86441 0.0 2.71788 0.039491 0.0 -0.003174
|
||||||
|
Ta 0.94648 2.34759 6.76401 0.031952 0.0 0.001417
|
||||||
|
Ta 0.00117 0.0 8.13836 0.170121 0.0 0.00142
|
||||||
|
Ta 2.87637 0.0 8.13836 0.170121 0.0 0.00142
|
||||||
|
Ta 1.91123 0.0 5.41435 -0.068665 0.0 0.001093
|
||||||
|
Ta 4.78644 0.0 5.41435 -0.068665 0.0 0.001093
|
||||||
|
Ta 3.82169 2.34759 6.76401 0.031952 0.0 0.001417
|
||||||
|
Ta 1.9168 2.34759 9.47269 0.56983 0.0 0.001115
|
||||||
|
Ta 4.79201 2.34759 9.47269 0.56983 0.0 0.001115
|
||||||
|
Ta 1.24475 0.0 10.85237 -0.591123 0.0 0.000193
|
||||||
|
Ta 0.29944 2.34759 12.20261 -0.170693 0.0 -0.00076
|
||||||
|
Ta 3.17464 2.34759 12.20261 -0.170693 0.0 -0.00076
|
||||||
|
Ta 4.11996 0.0 10.85237 -0.591123 0.0 0.000193
|
||||||
|
Ta 1.23865 2.34759 14.90362 0.062003 0.0 -0.000147
|
||||||
|
Ta 0.25672 0.0 16.25811 0.014238 0.0 6.7e-05
|
||||||
|
Ta 3.13192 0.0 16.25811 0.014238 0.0 6.7e-05
|
||||||
|
Ta 2.25029 2.34759 17.65366 -0.022348 0.0 0.000828
|
||||||
|
Ta 5.1255 2.34759 17.65366 -0.022348 0.0 0.000828
|
||||||
|
Ta 2.20989 0.0 13.56973 -0.01066 0.0 -0.000183
|
||||||
|
Ta 5.0851 0.0 13.56973 -0.01066 0.0 -0.000183
|
||||||
|
Ta 4.11386 2.34759 14.90362 0.062003 0.0 -0.000147
|
||||||
|
Ta 1.06595 0.0 18.79472 -0.01338 0.0 0.000344
|
||||||
|
Ta 3.94116 0.0 18.79472 -0.01338 0.0 0.000344
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.795524 stress="-11480.130000000001 0.0 -5932.89 0.0 -5542.72 0.0 -5932.89 0.0 3462.38"
|
||||||
|
Ta 0.9892 0.0 2.7203 0.054393 0.0 0.051613
|
||||||
|
Ta 0.00727 2.34759 4.07239 0.011422 0.0 0.01044
|
||||||
|
Ta 2.88247 2.34759 4.07239 0.011422 0.0 0.01044
|
||||||
|
Ta 0.17997 0.0 0.18449 0.010146 0.0 -0.022298
|
||||||
|
Ta 3.05517 0.0 0.18449 0.010146 0.0 -0.022298
|
||||||
|
Ta 1.87083 2.34759 1.32776 -0.011079 0.0 -0.021669
|
||||||
|
Ta 4.74604 2.34759 1.32776 -0.011079 0.0 -0.021669
|
||||||
|
Ta 3.86441 0.0 2.7203 0.054393 0.0 0.051613
|
||||||
|
Ta 0.94648 2.34759 6.77133 0.038911 0.0 -0.069106
|
||||||
|
Ta 0.00117 0.0 8.1367 0.287747 0.0 -0.1262
|
||||||
|
Ta 2.87637 0.0 8.1367 0.287747 0.0 -0.1262
|
||||||
|
Ta 1.91123 0.0 5.41489 -0.141892 0.0 0.03774
|
||||||
|
Ta 4.78644 0.0 5.41489 -0.141892 0.0 0.03774
|
||||||
|
Ta 3.82169 2.34759 6.77133 0.038911 0.0 -0.069106
|
||||||
|
Ta 1.9168 2.34759 9.48769 0.847487 0.0 -0.484094
|
||||||
|
Ta 4.79201 2.34759 9.48769 0.847487 0.0 -0.484094
|
||||||
|
Ta 1.53227 0.0 10.83871 -0.88891 0.0 0.460491
|
||||||
|
Ta 0.58696 2.34759 12.20409 -0.291722 0.0 0.122028
|
||||||
|
Ta 3.46216 2.34759 12.20409 -0.291722 0.0 0.122028
|
||||||
|
Ta 4.40748 0.0 10.83871 -0.88891 0.0 0.460491
|
||||||
|
Ta 1.52617 2.34759 14.90296 0.134409 0.0 -0.060843
|
||||||
|
Ta 0.54424 0.0 16.25507 -0.007639 0.0 -0.054033
|
||||||
|
Ta 3.41944 0.0 16.25507 -0.007639 0.0 -0.054033
|
||||||
|
Ta 2.53781 2.34759 17.64762 -0.034954 0.0 0.011635
|
||||||
|
Ta 5.41302 2.34759 17.64762 -0.034954 0.0 0.011635
|
||||||
|
Ta 2.49741 0.0 13.56045 -0.007731 0.0 0.131746
|
||||||
|
Ta 5.37262 0.0 13.56045 -0.007731 0.0 0.131746
|
||||||
|
Ta 4.40138 2.34759 14.90296 0.134409 0.0 -0.060843
|
||||||
|
Ta 1.35347 0.0 18.79091 -0.000588 0.0 0.012548
|
||||||
|
Ta 4.22868 0.0 18.79091 -0.000588 0.0 0.012548
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.164602 stress="-11863.390000000001 0.0 -2699.1299999999997 0.0 -8952.85 0.0 -2699.1299999999997 0.0 -224.73000000000002"
|
||||||
|
Ta 0.9892 0.0 2.67528 0.007638 0.0 0.001035
|
||||||
|
Ta 0.00727 2.34759 4.02882 0.030305 0.0 -0.001775
|
||||||
|
Ta 2.88247 2.34759 4.02882 0.030305 0.0 -0.001775
|
||||||
|
Ta 0.17997 0.0 0.13405 0.029187 0.0 -0.000966
|
||||||
|
Ta 3.05517 0.0 0.13405 0.029187 0.0 -0.000966
|
||||||
|
Ta 1.87083 2.34759 1.27454 -0.02274 0.0 0.00023
|
||||||
|
Ta 4.74604 2.34759 1.27454 -0.02274 0.0 0.00023
|
||||||
|
Ta 3.86441 0.0 2.67528 0.007638 0.0 0.001035
|
||||||
|
Ta 0.94648 2.34759 6.72231 -0.027764 0.0 -0.000181
|
||||||
|
Ta 0.00117 0.0 8.09205 0.529066 0.0 -0.000552
|
||||||
|
Ta 2.87637 0.0 8.09205 0.529066 0.0 -0.000552
|
||||||
|
Ta 1.91123 0.0 5.3597 -0.091215 0.0 -0.000447
|
||||||
|
Ta 4.78644 0.0 5.3597 -0.091215 0.0 -0.000447
|
||||||
|
Ta 3.82169 2.34759 6.72231 -0.027764 0.0 -0.000181
|
||||||
|
Ta 1.9168 2.34759 9.39558 -0.613631 0.0 -0.000278
|
||||||
|
Ta 4.79201 2.34759 9.39558 -0.613631 0.0 -0.000278
|
||||||
|
Ta 2.39483 0.0 10.92856 0.685544 0.0 -0.000982
|
||||||
|
Ta 1.44952 2.34759 12.2419 -0.636467 0.0 0.000459
|
||||||
|
Ta 4.32472 2.34759 12.2419 -0.636467 0.0 0.000459
|
||||||
|
Ta 5.27004 0.0 10.92856 0.685544 0.0 -0.000982
|
||||||
|
Ta 2.38873 2.34759 14.96563 0.083017 0.0 0.000884
|
||||||
|
Ta 1.4068 0.0 16.30385 -0.037081 0.0 0.000794
|
||||||
|
Ta 4.282 0.0 16.30385 -0.037081 0.0 0.000794
|
||||||
|
Ta 3.40038 2.34759 17.71704 0.037388 0.0 0.000623
|
||||||
|
Ta 0.52518 2.34759 17.71704 0.037388 0.0 0.000623
|
||||||
|
Ta 3.35997 0.0 13.62371 0.068589 0.0 -0.000292
|
||||||
|
Ta 0.48477 0.0 13.62371 0.068589 0.0 -0.000292
|
||||||
|
Ta 5.26394 2.34759 14.96563 0.083017 0.0 0.000884
|
||||||
|
Ta 2.21604 0.0 18.85233 -0.041835 0.0 0.001449
|
||||||
|
Ta 5.09124 0.0 18.85233 -0.041835 0.0 0.001449
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.593523 stress="-9414.98 0.0 -281.99 0.0 -11857.62 0.0 -281.99 0.0 174.60999999999999"
|
||||||
|
Ta 0.9892 0.0 2.7203 0.00126 0.0 -0.000952
|
||||||
|
Ta 0.00727 2.34759 4.07239 0.002425 0.0 -0.000721
|
||||||
|
Ta 2.88247 2.34759 4.07239 0.002425 0.0 -0.000721
|
||||||
|
Ta 0.17997 0.0 0.18449 0.003483 0.0 -0.001569
|
||||||
|
Ta 3.05517 0.0 0.18449 0.003483 0.0 -0.001569
|
||||||
|
Ta 1.87083 2.34759 1.32776 -0.001158 0.0 -0.001292
|
||||||
|
Ta 4.74604 2.34759 1.32776 -0.001158 0.0 -0.001292
|
||||||
|
Ta 3.86441 0.0 2.7203 0.00126 0.0 -0.000952
|
||||||
|
Ta 0.94648 2.34759 6.77133 -0.000275 0.0 -0.000556
|
||||||
|
Ta 0.00117 0.0 8.1367 0.001745 0.0 0.000187
|
||||||
|
Ta 2.87637 0.0 8.1367 0.001745 0.0 0.000187
|
||||||
|
Ta 1.91123 0.0 5.41489 0.00171 0.0 -0.000333
|
||||||
|
Ta 4.78644 0.0 5.41489 0.00171 0.0 -0.000333
|
||||||
|
Ta 3.82169 2.34759 6.77133 -0.000275 0.0 -0.000556
|
||||||
|
Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0
|
||||||
|
Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0
|
||||||
|
Ta 0.95723 0.0 10.83871 -0.001745 0.0 -0.000187
|
||||||
|
Ta 0.01192 2.34759 12.20409 0.000275 0.0 0.000556
|
||||||
|
Ta 2.88712 2.34759 12.20409 0.000275 0.0 0.000556
|
||||||
|
Ta 3.83244 0.0 10.83871 -0.001745 0.0 -0.000187
|
||||||
|
Ta 0.95113 2.34759 14.90296 -0.002425 0.0 0.000721
|
||||||
|
Ta 5.71961 0.0 16.25507 -0.00126 0.0 0.000952
|
||||||
|
Ta 2.8444 0.0 16.25507 -0.00126 0.0 0.000952
|
||||||
|
Ta 1.96277 2.34759 17.64762 0.001158 0.0 0.001292
|
||||||
|
Ta 4.83798 2.34759 17.64762 0.001158 0.0 0.001292
|
||||||
|
Ta 1.92237 0.0 13.56045 -0.00171 0.0 0.000333
|
||||||
|
Ta 4.79758 0.0 13.56045 -0.00171 0.0 0.000333
|
||||||
|
Ta 3.82634 2.34759 14.90296 -0.002425 0.0 0.000721
|
||||||
|
Ta 0.77843 0.0 18.79091 -0.003483 0.0 0.001569
|
||||||
|
Ta 3.65364 0.0 18.79091 -0.003483 0.0 0.001569
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.396186 stress="-10475.46 0.0 3307.63 0.0 -12303.68 0.0 3307.63 0.0 -222.97"
|
||||||
|
Ta 0.9892 0.0 2.7089 -0.03377 0.0 0.000745
|
||||||
|
Ta 0.00727 2.34759 4.06352 0.026744 0.0 -0.000861
|
||||||
|
Ta 2.88247 2.34759 4.06352 0.026744 0.0 -0.000861
|
||||||
|
Ta 0.17997 0.0 0.17306 0.009028 0.0 8.9e-05
|
||||||
|
Ta 3.05517 0.0 0.17306 0.009028 0.0 8.9e-05
|
||||||
|
Ta 1.87083 2.34759 1.31619 -0.000498 0.0 -6.9e-05
|
||||||
|
Ta 4.74604 2.34759 1.31619 -0.000498 0.0 -6.9e-05
|
||||||
|
Ta 3.86441 0.0 2.7089 -0.03377 0.0 0.000745
|
||||||
|
Ta 0.94648 2.34759 6.76338 -0.065394 0.0 0.000752
|
||||||
|
Ta 0.00117 0.0 8.1099 -0.098249 0.0 -0.002005
|
||||||
|
Ta 2.87637 0.0 8.1099 -0.098249 0.0 -0.002005
|
||||||
|
Ta 1.91123 0.0 5.40302 0.044662 0.0 -0.00054
|
||||||
|
Ta 4.78644 0.0 5.40302 0.044662 0.0 -0.00054
|
||||||
|
Ta 3.82169 2.34759 6.76338 -0.065394 0.0 0.000752
|
||||||
|
Ta 1.9168 2.34759 9.48192 -0.476879 0.0 0.000537
|
||||||
|
Ta 4.79201 2.34759 9.48192 -0.476879 0.0 0.000537
|
||||||
|
Ta 3.54491 0.0 10.84588 0.484374 0.0 -0.000329
|
||||||
|
Ta 2.59961 2.34759 12.23162 0.102585 0.0 0.000934
|
||||||
|
Ta 5.47481 2.34759 12.23162 0.102585 0.0 0.000934
|
||||||
|
Ta 0.66971 0.0 10.84588 0.484374 0.0 -0.000329
|
||||||
|
Ta 3.53881 2.34759 14.91622 -0.038582 0.0 0.000491
|
||||||
|
Ta 2.55688 0.0 16.2663 -0.029184 0.0 8.5e-05
|
||||||
|
Ta 5.43208 0.0 16.2663 -0.029184 0.0 8.5e-05
|
||||||
|
Ta 4.55046 2.34759 17.66134 0.026269 0.0 -0.000704
|
||||||
|
Ta 1.67526 2.34759 17.66134 0.026269 0.0 -0.000704
|
||||||
|
Ta 4.51005 0.0 13.57023 0.044788 0.0 0.000159
|
||||||
|
Ta 1.63485 0.0 13.57023 0.044788 0.0 0.000159
|
||||||
|
Ta 0.66361 2.34759 14.91622 -0.038582 0.0 0.000491
|
||||||
|
Ta 3.36612 0.0 18.80388 0.004104 0.0 0.000717
|
||||||
|
Ta 0.49092 0.0 18.80388 0.004104 0.0 0.000717
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.319406 stress="-11416.52 0.0 -757.17 0.0 -9138.949999999999 0.0 -757.17 0.0 -340.37"
|
||||||
|
Ta 0.9892 0.0 2.6792 -0.016362 0.0 0.000549
|
||||||
|
Ta 0.00727 2.34759 4.0346 0.061621 0.0 0.000282
|
||||||
|
Ta 2.88247 2.34759 4.0346 0.061621 0.0 0.000282
|
||||||
|
Ta 0.17997 0.0 0.13955 0.017834 0.0 -0.000235
|
||||||
|
Ta 3.05517 0.0 0.13955 0.017834 0.0 -0.000235
|
||||||
|
Ta 1.87083 2.34759 1.28166 -0.013104 0.0 -5.3e-05
|
||||||
|
Ta 4.74604 2.34759 1.28166 -0.013104 0.0 -5.3e-05
|
||||||
|
Ta 3.86441 0.0 2.6792 -0.016362 0.0 0.000549
|
||||||
|
Ta 0.94648 2.34759 6.7292 -0.109435 0.0 -0.002041
|
||||||
|
Ta 0.00117 0.0 8.07884 0.457863 0.0 0.000169
|
||||||
|
Ta 2.87637 0.0 8.07884 0.457863 0.0 0.000169
|
||||||
|
Ta 1.91123 0.0 5.36942 -0.062934 0.0 -0.000236
|
||||||
|
Ta 4.78644 0.0 5.36942 -0.062934 0.0 -0.000236
|
||||||
|
Ta 3.82169 2.34759 6.7292 -0.109435 0.0 -0.002041
|
||||||
|
Ta 1.9168 2.34759 9.41051 -0.711692 0.0 0.000101
|
||||||
|
Ta 4.79201 2.34759 9.41051 -0.711692 0.0 0.000101
|
||||||
|
Ta 2.68235 0.0 10.91706 0.761406 0.0 -0.00084
|
||||||
|
Ta 1.73705 2.34759 12.25543 -0.48479 0.0 0.001087
|
||||||
|
Ta 4.61225 2.34759 12.25543 -0.48479 0.0 0.001087
|
||||||
|
Ta 5.55756 0.0 10.91706 0.761406 0.0 -0.00084
|
||||||
|
Ta 2.67625 2.34759 14.95587 0.044573 0.0 0.001069
|
||||||
|
Ta 1.69432 0.0 16.29727 -0.054726 0.0 0.000221
|
||||||
|
Ta 4.56952 0.0 16.29727 -0.054726 0.0 0.000221
|
||||||
|
Ta 3.6879 2.34759 17.70919 0.045804 0.0 -0.000493
|
||||||
|
Ta 0.8127 2.34759 17.70919 0.045804 0.0 -0.000493
|
||||||
|
Ta 3.64749 0.0 13.61175 0.101011 0.0 0.001537
|
||||||
|
Ta 0.77229 0.0 13.61175 0.101011 0.0 0.001537
|
||||||
|
Ta 5.55146 2.34759 14.95587 0.044573 0.0 0.001069
|
||||||
|
Ta 2.50356 0.0 18.84582 -0.037068 0.0 -0.001117
|
||||||
|
Ta 5.37876 0.0 18.84582 -0.037068 0.0 -0.001117
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.594794 stress="-11819.76 0.0 1952.92 0.0 -9519.769999999999 0.0 1952.92 0.0 -130.88"
|
||||||
|
Ta 0.9892 0.0 2.68665 -0.031396 0.0 0.000256
|
||||||
|
Ta 0.00727 2.34759 4.04268 0.07751 0.0 -0.000764
|
||||||
|
Ta 2.88247 2.34759 4.04268 0.07751 0.0 -0.000764
|
||||||
|
Ta 0.17997 0.0 0.14906 0.014641 0.0 -0.00412
|
||||||
|
Ta 3.05517 0.0 0.14906 0.014641 0.0 -0.00412
|
||||||
|
Ta 1.87083 2.34759 1.29212 -0.010131 0.0 -0.002448
|
||||||
|
Ta 4.74604 2.34759 1.29212 -0.010131 0.0 -0.002448
|
||||||
|
Ta 3.86441 0.0 2.68665 -0.031396 0.0 0.000256
|
||||||
|
Ta 0.94648 2.34759 6.73839 -0.134831 0.0 0.001428
|
||||||
|
Ta 0.00117 0.0 8.07155 0.239952 0.0 0.002962
|
||||||
|
Ta 2.87637 0.0 8.07155 0.239952 0.0 0.002962
|
||||||
|
Ta 1.91123 0.0 5.38052 -0.030029 0.0 -0.000509
|
||||||
|
Ta 4.78644 0.0 5.38052 -0.030029 0.0 -0.000509
|
||||||
|
Ta 3.82169 2.34759 6.73839 -0.134831 0.0 0.001428
|
||||||
|
Ta 1.9168 2.34759 9.43202 -0.708973 0.0 0.000446
|
||||||
|
Ta 4.79201 2.34759 9.43202 -0.708973 0.0 0.000446
|
||||||
|
Ta 2.96987 0.0 10.89606 0.708813 0.0 0.000528
|
||||||
|
Ta 2.02457 2.34759 12.26428 -0.203649 0.0 0.002064
|
||||||
|
Ta 4.89977 2.34759 12.26428 -0.203649 0.0 0.002064
|
||||||
|
Ta 0.09467 0.0 10.89606 0.708813 0.0 0.000528
|
||||||
|
Ta 2.96377 2.34759 14.9433 0.014742 0.0 -0.000587
|
||||||
|
Ta 1.98184 0.0 16.28932 -0.077212 0.0 0.001835
|
||||||
|
Ta 4.85704 0.0 16.28932 -0.077212 0.0 0.001835
|
||||||
|
Ta 3.97542 2.34759 17.69607 0.052551 0.0 -9.3e-05
|
||||||
|
Ta 1.10022 2.34759 17.69607 0.052551 0.0 -9.3e-05
|
||||||
|
Ta 3.93501 0.0 13.59778 0.097817 0.0 0.000127
|
||||||
|
Ta 1.05981 0.0 13.59778 0.097817 0.0 0.000127
|
||||||
|
Ta 0.08857 2.34759 14.9433 0.014742 0.0 -0.000587
|
||||||
|
Ta 2.79108 0.0 18.83554 -0.009805 0.0 -0.001124
|
||||||
|
Ta 5.66629 0.0 18.83554 -0.009805 0.0 -0.001124
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.98566 stress="-11481.859999999999 0.0 3919.02 0.0 -10708.259999999998 0.0 3919.02 0.0 -234.91"
|
||||||
|
Ta 0.9892 0.0 2.69672 -0.042372 0.0 -0.001938
|
||||||
|
Ta 0.00727 2.34759 4.05296 0.05908 0.0 0.000592
|
||||||
|
Ta 2.88247 2.34759 4.05296 0.05908 0.0 0.000592
|
||||||
|
Ta 0.17997 0.0 0.16008 0.012695 0.0 0.000742
|
||||||
|
Ta 3.05517 0.0 0.16008 0.012695 0.0 0.000742
|
||||||
|
Ta 1.87083 2.34759 1.30375 -0.006266 0.0 -0.00108
|
||||||
|
Ta 4.74604 2.34759 1.30375 -0.006266 0.0 -0.00108
|
||||||
|
Ta 3.86441 0.0 2.69672 -0.042372 0.0 -0.001938
|
||||||
|
Ta 0.94648 2.34759 6.75108 -0.115544 0.0 0.001071
|
||||||
|
Ta 0.00117 0.0 8.08344 0.015442 0.0 7e-06
|
||||||
|
Ta 2.87637 0.0 8.08344 0.015442 0.0 7e-06
|
||||||
|
Ta 1.91123 0.0 5.39189 0.017023 0.0 -0.000768
|
||||||
|
Ta 4.78644 0.0 5.39189 0.017023 0.0 -0.000768
|
||||||
|
Ta 3.82169 2.34759 6.75108 -0.115544 0.0 0.001071
|
||||||
|
Ta 1.9168 2.34759 9.45911 -0.69384 0.0 0.000691
|
||||||
|
Ta 4.79201 2.34759 9.45911 -0.69384 0.0 0.000691
|
||||||
|
Ta 3.25739 0.0 10.86943 0.687279 0.0 -0.000892
|
||||||
|
Ta 2.31209 2.34759 12.25603 0.025406 0.0 0.001977
|
||||||
|
Ta 5.18729 2.34759 12.25603 0.025406 0.0 0.001977
|
||||||
|
Ta 0.38219 0.0 10.86943 0.687279 0.0 -0.000892
|
||||||
|
Ta 3.25129 2.34759 14.92962 -0.021568 0.0 -0.000155
|
||||||
|
Ta 2.26936 0.0 16.27869 -0.069625 0.0 6e-05
|
||||||
|
Ta 5.14456 0.0 16.27869 -0.069625 0.0 6e-05
|
||||||
|
Ta 4.26294 2.34759 17.67903 0.042589 0.0 -0.000517
|
||||||
|
Ta 1.38774 2.34759 17.67903 0.042589 0.0 -0.000517
|
||||||
|
Ta 4.22253 0.0 13.58337 0.088627 0.0 -0.000326
|
||||||
|
Ta 1.34733 0.0 13.58337 0.088627 0.0 -0.000326
|
||||||
|
Ta 0.37609 2.34759 14.92962 -0.021568 0.0 -0.000155
|
||||||
|
Ta 3.0786 0.0 18.82016 0.001073 0.0 0.000537
|
||||||
|
Ta 0.2034 0.0 18.82016 0.001073 0.0 0.000537
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.383994 stress="-14034.28 0.0 -4327.110000000001 0.0 -7778.13 0.0 -4327.110000000001 0.0 -145.71"
|
||||||
|
Ta 0.9892 0.0 2.68561 0.041017 0.0 -0.001969
|
||||||
|
Ta 0.00727 2.34759 4.03469 0.0126 0.0 -0.000764
|
||||||
|
Ta 2.88247 2.34759 4.03469 0.0126 0.0 -0.000764
|
||||||
|
Ta 0.17997 0.0 0.14398 0.044685 0.0 -0.000337
|
||||||
|
Ta 3.05517 0.0 0.14398 0.044685 0.0 -0.000337
|
||||||
|
Ta 1.87083 2.34759 1.28198 -0.034873 0.0 -0.000989
|
||||||
|
Ta 4.74604 2.34759 1.28198 -0.034873 0.0 -0.000989
|
||||||
|
Ta 3.86441 0.0 2.68561 0.041017 0.0 -0.001969
|
||||||
|
Ta 0.94648 2.34759 6.72523 0.015472 0.0 9.3e-05
|
||||||
|
Ta 0.00117 0.0 8.09686 0.374311 0.0 -0.000718
|
||||||
|
Ta 2.87637 0.0 8.09686 0.374311 0.0 -0.000718
|
||||||
|
Ta 1.91123 0.0 5.37077 -0.13875 0.0 0.000234
|
||||||
|
Ta 4.78644 0.0 5.37077 -0.13875 0.0 0.000234
|
||||||
|
Ta 3.82169 2.34759 6.72523 0.015472 0.0 9.3e-05
|
||||||
|
Ta 1.9168 2.34759 9.42312 0.226851 0.0 -0.000505
|
||||||
|
Ta 4.79201 2.34759 9.42312 0.226851 0.0 -0.000505
|
||||||
|
Ta 1.81979 0.0 10.90137 -0.264136 0.0 0.001111
|
||||||
|
Ta 0.87448 2.34759 12.24514 -0.397596 0.0 -1.3e-05
|
||||||
|
Ta 3.74968 2.34759 12.24514 -0.397596 0.0 -1.3e-05
|
||||||
|
Ta 4.695 0.0 10.90137 -0.264136 0.0 0.001111
|
||||||
|
Ta 1.81369 2.34759 14.95092 0.137584 0.0 0.001218
|
||||||
|
Ta 0.83176 0.0 16.29656 -0.006289 0.0 -0.001428
|
||||||
|
Ta 3.70696 0.0 16.29656 -0.006289 0.0 -0.001428
|
||||||
|
Ta 2.82533 2.34759 17.69976 -0.018746 0.0 0.000228
|
||||||
|
Ta 5.70054 2.34759 17.69976 -0.018746 0.0 0.000228
|
||||||
|
Ta 2.78493 0.0 13.62057 0.025174 0.0 0.001582
|
||||||
|
Ta 5.66014 0.0 13.62057 0.025174 0.0 0.001582
|
||||||
|
Ta 4.6889 2.34759 14.95092 0.137584 0.0 0.001218
|
||||||
|
Ta 1.64099 0.0 18.83881 -0.017303 0.0 0.002258
|
||||||
|
Ta 4.5162 0.0 18.83881 -0.017303 0.0 0.002258
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.582564 stress="-9591.91 0.0 -296.03000000000003 0.0 -12027.84 0.0 -296.03000000000003 0.0 -17.44"
|
||||||
|
Ta 0.9892 0.0 2.72001 0.001297 0.0 -0.000868
|
||||||
|
Ta 0.00727 2.34759 4.07221 0.002338 0.0 -0.000918
|
||||||
|
Ta 2.88247 2.34759 4.07221 0.002338 0.0 -0.000918
|
||||||
|
Ta 0.17997 0.0 0.18416 0.004037 0.0 -0.001343
|
||||||
|
Ta 3.05517 0.0 0.18416 0.004037 0.0 -0.001343
|
||||||
|
Ta 1.87083 2.34759 1.32742 -0.00151 0.0 -0.00104
|
||||||
|
Ta 4.74604 2.34759 1.32742 -0.00151 0.0 -0.00104
|
||||||
|
Ta 3.86441 0.0 2.72001 0.001297 0.0 -0.000868
|
||||||
|
Ta 0.94648 2.34759 6.77122 -0.000493 0.0 -5.2e-05
|
||||||
|
Ta 0.00117 0.0 8.13674 0.002006 0.0 -0.000634
|
||||||
|
Ta 2.87637 0.0 8.13674 0.002006 0.0 -0.000634
|
||||||
|
Ta 1.91123 0.0 5.41485 0.001966 0.0 -0.001189
|
||||||
|
Ta 4.78644 0.0 5.41485 0.001966 0.0 -0.001189
|
||||||
|
Ta 3.82169 2.34759 6.77122 -0.000493 0.0 -5.2e-05
|
||||||
|
Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0
|
||||||
|
Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0
|
||||||
|
Ta 3.83244 0.0 10.83867 -0.002006 0.0 0.000634
|
||||||
|
Ta 2.88713 2.34759 12.2042 0.000493 0.0 5.2e-05
|
||||||
|
Ta 0.01192 2.34759 12.2042 0.000493 0.0 5.2e-05
|
||||||
|
Ta 0.95723 0.0 10.83867 -0.002006 0.0 0.000634
|
||||||
|
Ta 3.82633 2.34759 14.90314 -0.002338 0.0 0.000918
|
||||||
|
Ta 2.8444 0.0 16.25536 -0.001297 0.0 0.000868
|
||||||
|
Ta 5.7196 0.0 16.25536 -0.001297 0.0 0.000868
|
||||||
|
Ta 4.83798 2.34759 17.64796 0.00151 0.0 0.00104
|
||||||
|
Ta 1.96278 2.34759 17.64796 0.00151 0.0 0.00104
|
||||||
|
Ta 4.79758 0.0 13.56049 -0.001966 0.0 0.001189
|
||||||
|
Ta 1.92238 0.0 13.56049 -0.001966 0.0 0.001189
|
||||||
|
Ta 0.95113 2.34759 14.90314 -0.002338 0.0 0.000918
|
||||||
|
Ta 3.65364 0.0 18.79124 -0.004037 0.0 0.001343
|
||||||
|
Ta 0.77844 0.0 18.79124 -0.004037 0.0 0.001343
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.452139 stress="-8486.44 0.0 2195.0699999999997 0.0 -6268.24 0.0 2195.0699999999997 0.0 6817.8099999999995"
|
||||||
|
Ta 0.9892 0.0 2.7203 -0.023223 0.0 0.001016
|
||||||
|
Ta 0.00727 2.34759 4.07239 0.069003 0.0 0.068642
|
||||||
|
Ta 2.88247 2.34759 4.07239 0.069003 0.0 0.068642
|
||||||
|
Ta 0.17997 0.0 0.18449 0.005805 0.0 -0.024588
|
||||||
|
Ta 3.05517 0.0 0.18449 0.005805 0.0 -0.024588
|
||||||
|
Ta 1.87083 2.34759 1.32776 -0.003386 0.0 0.004796
|
||||||
|
Ta 4.74604 2.34759 1.32776 -0.003386 0.0 0.004796
|
||||||
|
Ta 3.86441 0.0 2.7203 -0.023223 0.0 0.001016
|
||||||
|
Ta 0.94648 2.34759 6.77133 -0.15941 0.0 0.086585
|
||||||
|
Ta 0.00117 0.0 8.1367 0.254346 0.0 -0.687398
|
||||||
|
Ta 2.87637 0.0 8.1367 0.254346 0.0 -0.687398
|
||||||
|
Ta 1.91123 0.0 5.41489 -0.007273 0.0 0.083064
|
||||||
|
Ta 4.78644 0.0 5.41489 -0.007273 0.0 0.083064
|
||||||
|
Ta 3.82169 2.34759 6.77133 -0.15941 0.0 0.086585
|
||||||
|
Ta 1.9168 2.34759 9.48769 -0.854831 0.0 -0.81341
|
||||||
|
Ta 4.79201 2.34759 9.48769 -0.854831 0.0 -0.81341
|
||||||
|
Ta 2.96987 0.0 10.83871 0.856404 0.0 0.869919
|
||||||
|
Ta 2.02457 2.34759 12.20409 -0.204616 0.0 0.570902
|
||||||
|
Ta 4.89977 2.34759 12.20409 -0.204616 0.0 0.570902
|
||||||
|
Ta 0.09467 0.0 10.83871 0.856404 0.0 0.869919
|
||||||
|
Ta 2.96377 2.34759 14.90296 -0.014831 0.0 -0.080565
|
||||||
|
Ta 1.98184 0.0 16.25507 -0.069492 0.0 -0.116436
|
||||||
|
Ta 4.85704 0.0 16.25507 -0.069492 0.0 -0.116436
|
||||||
|
Ta 3.97542 2.34759 17.64762 0.035331 0.0 0.046498
|
||||||
|
Ta 1.10022 2.34759 17.64762 0.035331 0.0 0.046498
|
||||||
|
Ta 3.93501 0.0 13.56045 0.105163 0.0 -0.067164
|
||||||
|
Ta 1.05981 0.0 13.56045 0.105163 0.0 -0.067164
|
||||||
|
Ta 0.08857 2.34759 14.90296 -0.014831 0.0 -0.080565
|
||||||
|
Ta 2.79108 0.0 18.79091 0.011012 0.0 0.058138
|
||||||
|
Ta 5.66629 0.0 18.79091 0.011012 0.0 0.058138
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.593523 stress="-9415.82 0.0 -282.14 0.0 -11858.18 0.0 -282.14 0.0 174.85"
|
||||||
|
Ta 0.9892 0.0 2.7203 0.00126 0.0 -0.000951
|
||||||
|
Ta 0.00727 2.34759 4.07239 0.002425 0.0 -0.000721
|
||||||
|
Ta 2.88247 2.34759 4.07239 0.002425 0.0 -0.000721
|
||||||
|
Ta 0.17997 0.0 0.18449 0.003483 0.0 -0.001569
|
||||||
|
Ta 3.05517 0.0 0.18449 0.003483 0.0 -0.001569
|
||||||
|
Ta 1.87083 2.34759 1.32776 -0.001158 0.0 -0.001292
|
||||||
|
Ta 4.74604 2.34759 1.32776 -0.001158 0.0 -0.001292
|
||||||
|
Ta 3.86441 0.0 2.7203 0.00126 0.0 -0.000951
|
||||||
|
Ta 0.94648 2.34759 6.77133 -0.000275 0.0 -0.000556
|
||||||
|
Ta 0.00117 0.0 8.1367 0.001745 0.0 0.000187
|
||||||
|
Ta 2.87637 0.0 8.1367 0.001745 0.0 0.000187
|
||||||
|
Ta 1.91123 0.0 5.41489 0.00171 0.0 -0.000333
|
||||||
|
Ta 4.78644 0.0 5.41489 0.00171 0.0 -0.000333
|
||||||
|
Ta 3.82169 2.34759 6.77133 -0.000275 0.0 -0.000556
|
||||||
|
Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0
|
||||||
|
Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0
|
||||||
|
Ta 3.83244 0.0 10.83871 -0.001745 0.0 -0.000187
|
||||||
|
Ta 2.88713 2.34759 12.20409 0.000275 0.0 0.000556
|
||||||
|
Ta 0.01192 2.34759 12.20409 0.000275 0.0 0.000556
|
||||||
|
Ta 0.95723 0.0 10.83871 -0.001745 0.0 -0.000187
|
||||||
|
Ta 3.82633 2.34759 14.90296 -0.002425 0.0 0.000721
|
||||||
|
Ta 2.8444 0.0 16.25507 -0.00126 0.0 0.000951
|
||||||
|
Ta 5.7196 0.0 16.25507 -0.00126 0.0 0.000951
|
||||||
|
Ta 4.83798 2.34759 17.64762 0.001158 0.0 0.001292
|
||||||
|
Ta 1.96278 2.34759 17.64762 0.001158 0.0 0.001292
|
||||||
|
Ta 4.79758 0.0 13.56045 -0.00171 0.0 0.000333
|
||||||
|
Ta 1.92238 0.0 13.56045 -0.00171 0.0 0.000333
|
||||||
|
Ta 0.95113 2.34759 14.90296 -0.002425 0.0 0.000721
|
||||||
|
Ta 3.65364 0.0 18.79091 -0.003483 0.0 0.001569
|
||||||
|
Ta 0.77844 0.0 18.79091 -0.003483 0.0 0.001569
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.281949 stress="-11560.39 0.0 -4653.08 0.0 -2434.16 0.0 -4653.08 0.0 6566.94"
|
||||||
|
Ta 0.9892 0.0 2.7203 0.050194 0.0 0.096189
|
||||||
|
Ta 0.00727 2.34759 4.07239 0.024666 0.0 0.022454
|
||||||
|
Ta 2.88247 2.34759 4.07239 0.024666 0.0 0.022454
|
||||||
|
Ta 0.17997 0.0 0.18449 0.022221 0.0 -0.035876
|
||||||
|
Ta 3.05517 0.0 0.18449 0.022221 0.0 -0.035876
|
||||||
|
Ta 1.87083 2.34759 1.32776 -0.018007 0.0 -0.028654
|
||||||
|
Ta 4.74604 2.34759 1.32776 -0.018007 0.0 -0.028654
|
||||||
|
Ta 3.86441 0.0 2.7203 0.050194 0.0 0.096189
|
||||||
|
Ta 0.94648 2.34759 6.77133 0.035097 0.0 -0.05687
|
||||||
|
Ta 0.00117 0.0 8.1367 0.39639 0.0 -0.242712
|
||||||
|
Ta 2.87637 0.0 8.1367 0.39639 0.0 -0.242712
|
||||||
|
Ta 1.91123 0.0 5.41489 -0.174932 0.0 -0.025096
|
||||||
|
Ta 4.78644 0.0 5.41489 -0.174932 0.0 -0.025096
|
||||||
|
Ta 3.82169 2.34759 6.77133 0.035097 0.0 -0.05687
|
||||||
|
Ta 1.9168 2.34759 9.48769 0.314196 0.0 -0.724221
|
||||||
|
Ta 4.79201 2.34759 9.48769 0.314196 0.0 -0.724221
|
||||||
|
Ta 1.81979 0.0 10.83871 -0.356224 0.0 0.668088
|
||||||
|
Ta 0.87448 2.34759 12.20409 -0.414394 0.0 0.224563
|
||||||
|
Ta 3.74968 2.34759 12.20409 -0.414394 0.0 0.224563
|
||||||
|
Ta 4.695 0.0 10.83871 -0.356224 0.0 0.668088
|
||||||
|
Ta 1.81369 2.34759 14.90296 0.168267 0.0 -0.014012
|
||||||
|
Ta 0.83176 0.0 16.25507 -0.017608 0.0 -0.08784
|
||||||
|
Ta 3.70696 0.0 16.25507 -0.017608 0.0 -0.08784
|
||||||
|
Ta 2.82533 2.34759 17.64762 -0.037555 0.0 0.00518
|
||||||
|
Ta 5.70054 2.34759 17.64762 -0.037555 0.0 0.00518
|
||||||
|
Ta 2.78493 0.0 13.56045 0.011122 0.0 0.171223
|
||||||
|
Ta 5.66014 0.0 13.56045 0.011122 0.0 0.171223
|
||||||
|
Ta 4.6889 2.34759 14.90296 0.168267 0.0 -0.014012
|
||||||
|
Ta 1.64099 0.0 18.79091 -0.003433 0.0 0.027583
|
||||||
|
Ta 4.5162 0.0 18.79091 -0.003433 0.0 0.027583
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.928661 stress="-9145.630000000001 0.0 4495.89 0.0 -8704.09 0.0 4495.89 0.0 4121.84"
|
||||||
|
Ta 0.9892 0.0 2.7203 -0.037192 0.0 -0.008535
|
||||||
|
Ta 0.00727 2.34759 4.07239 0.046799 0.0 0.059571
|
||||||
|
Ta 2.88247 2.34759 4.07239 0.046799 0.0 0.059571
|
||||||
|
Ta 0.17997 0.0 0.18449 0.009422 0.0 -0.012097
|
||||||
|
Ta 3.05517 0.0 0.18449 0.009422 0.0 -0.012097
|
||||||
|
Ta 1.87083 2.34759 1.32776 -0.005981 0.0 0.006654
|
||||||
|
Ta 4.74604 2.34759 1.32776 -0.005981 0.0 0.006654
|
||||||
|
Ta 3.86441 0.0 2.7203 -0.037192 0.0 -0.008535
|
||||||
|
Ta 0.94648 2.34759 6.77133 -0.141158 0.0 0.065062
|
||||||
|
Ta 0.00117 0.0 8.1367 -0.005041 0.0 -0.535781
|
||||||
|
Ta 2.87637 0.0 8.1367 -0.005041 0.0 -0.535781
|
||||||
|
Ta 1.91123 0.0 5.41489 0.047966 0.0 0.052967
|
||||||
|
Ta 4.78644 0.0 5.41489 0.047966 0.0 0.052967
|
||||||
|
Ta 3.82169 2.34759 6.77133 -0.141158 0.0 0.065062
|
||||||
|
Ta 1.9168 2.34759 9.48769 -0.807767 0.0 -0.37656
|
||||||
|
Ta 4.79201 2.34759 9.48769 -0.807767 0.0 -0.37656
|
||||||
|
Ta 3.25739 0.0 10.83871 0.80662 0.0 0.413175
|
||||||
|
Ta 2.31209 2.34759 12.20409 0.049763 0.0 0.478936
|
||||||
|
Ta 5.18729 2.34759 12.20409 0.049763 0.0 0.478936
|
||||||
|
Ta 0.38219 0.0 10.83871 0.80662 0.0 0.413175
|
||||||
|
Ta 3.25129 2.34759 14.90296 -0.059966 0.0 -0.070617
|
||||||
|
Ta 2.26936 0.0 16.25507 -0.058332 0.0 -0.070148
|
||||||
|
Ta 5.14456 0.0 16.25507 -0.058332 0.0 -0.070148
|
||||||
|
Ta 4.26294 2.34759 17.64762 0.034688 0.0 0.021628
|
||||||
|
Ta 1.38774 2.34759 17.64762 0.034688 0.0 0.021628
|
||||||
|
Ta 4.22253 0.0 13.56045 0.107399 0.0 -0.061704
|
||||||
|
Ta 1.34733 0.0 13.56045 0.107399 0.0 -0.061704
|
||||||
|
Ta 0.37609 2.34759 14.90296 -0.059966 0.0 -0.070617
|
||||||
|
Ta 3.0786 0.0 18.79091 0.01278 0.0 0.037448
|
||||||
|
Ta 0.2034 0.0 18.79091 0.01278 0.0 0.037448
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.111657 stress="-8100.32 0.0 -1129.41 0.0 -4564.69 0.0 -1129.41 0.0 8777.64"
|
||||||
|
Ta 0.9892 0.0 2.7203 -0.002999 0.0 0.02667
|
||||||
|
Ta 0.00727 2.34759 4.07239 0.054882 0.0 0.061699
|
||||||
|
Ta 2.88247 2.34759 4.07239 0.054882 0.0 0.061699
|
||||||
|
Ta 0.17997 0.0 0.18449 -0.00101 0.0 -0.031388
|
||||||
|
Ta 3.05517 0.0 0.18449 -0.00101 0.0 -0.031388
|
||||||
|
Ta 1.87083 2.34759 1.32776 0.002281 0.0 -0.002797
|
||||||
|
Ta 4.74604 2.34759 1.32776 0.002281 0.0 -0.002797
|
||||||
|
Ta 3.86441 0.0 2.7203 -0.002999 0.0 0.02667
|
||||||
|
Ta 0.94648 2.34759 6.77133 -0.115569 0.0 0.063165
|
||||||
|
Ta 0.00117 0.0 8.1367 0.538925 0.0 -0.581219
|
||||||
|
Ta 2.87637 0.0 8.1367 0.538925 0.0 -0.581219
|
||||||
|
Ta 1.91123 0.0 5.41489 -0.062838 0.0 0.038873
|
||||||
|
Ta 4.78644 0.0 5.41489 -0.062838 0.0 0.038873
|
||||||
|
Ta 3.82169 2.34759 6.77133 -0.115569 0.0 0.063165
|
||||||
|
Ta 1.9168 2.34759 9.48769 -0.888421 0.0 -1.156719
|
||||||
|
Ta 4.79201 2.34759 9.48769 -0.888421 0.0 -1.156719
|
||||||
|
Ta 2.68235 0.0 10.83871 0.933927 0.0 1.205226
|
||||||
|
Ta 1.73705 2.34759 12.20409 -0.549392 0.0 0.428428
|
||||||
|
Ta 4.61225 2.34759 12.20409 -0.549392 0.0 0.428428
|
||||||
|
Ta 5.55756 0.0 10.83871 0.933927 0.0 1.205226
|
||||||
|
Ta 2.67625 2.34759 14.90296 0.046884 0.0 -0.018316
|
||||||
|
Ta 1.69432 0.0 16.25507 -0.058853 0.0 -0.140323
|
||||||
|
Ta 4.56952 0.0 16.25507 -0.058853 0.0 -0.140323
|
||||||
|
Ta 3.6879 2.34759 17.64762 0.020235 0.0 0.058633
|
||||||
|
Ta 0.8127 2.34759 17.64762 0.020235 0.0 0.058633
|
||||||
|
Ta 3.64749 0.0 13.56045 0.091771 0.0 -0.007909
|
||||||
|
Ta 0.77229 0.0 13.56045 0.091771 0.0 -0.007909
|
||||||
|
Ta 5.55146 2.34759 14.90296 0.046884 0.0 -0.018316
|
||||||
|
Ta 2.50356 0.0 18.79091 -0.009823 0.0 0.055977
|
||||||
|
Ta 5.37876 0.0 18.79091 -0.009823 0.0 0.055977
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.367123 stress="-9925.11 0.0 -4252.58 0.0 -9690.35 0.0 -4252.58 0.0 528.8000000000001"
|
||||||
|
Ta 0.9892 0.0 2.7203 0.036893 0.0 0.011121
|
||||||
|
Ta 0.00727 2.34759 4.07239 0.003739 0.0 -0.008403
|
||||||
|
Ta 2.88247 2.34759 4.07239 0.003739 0.0 -0.008403
|
||||||
|
Ta 0.17997 0.0 0.18449 0.001677 0.0 -0.008529
|
||||||
|
Ta 3.05517 0.0 0.18449 0.001677 0.0 -0.008529
|
||||||
|
Ta 1.87083 2.34759 1.32776 -0.006125 0.0 -0.007305
|
||||||
|
Ta 4.74604 2.34759 1.32776 -0.006125 0.0 -0.007305
|
||||||
|
Ta 3.86441 0.0 2.7203 0.036893 0.0 0.011121
|
||||||
|
Ta 0.94648 2.34759 6.77133 0.047105 0.0 -0.045187
|
||||||
|
Ta 0.00117 0.0 8.1367 0.149771 0.0 0.043481
|
||||||
|
Ta 2.87637 0.0 8.1367 0.149771 0.0 0.043481
|
||||||
|
Ta 1.91123 0.0 5.41489 -0.082659 0.0 0.037224
|
||||||
|
Ta 4.78644 0.0 5.41489 -0.082659 0.0 0.037224
|
||||||
|
Ta 3.82169 2.34759 6.77133 0.047105 0.0 -0.045187
|
||||||
|
Ta 1.9168 2.34759 9.48769 0.609504 0.0 -0.160261
|
||||||
|
Ta 4.79201 2.34759 9.48769 0.609504 0.0 -0.160261
|
||||||
|
Ta 1.24475 0.0 10.83871 -0.628777 0.0 0.151816
|
||||||
|
Ta 0.29944 2.34759 12.20409 -0.151337 0.0 -0.040462
|
||||||
|
Ta 3.17464 2.34759 12.20409 -0.151337 0.0 -0.040462
|
||||||
|
Ta 4.11996 0.0 10.83871 -0.628777 0.0 0.151816
|
||||||
|
Ta 1.23865 2.34759 14.90296 0.077509 0.0 -0.040594
|
||||||
|
Ta 0.25672 0.0 16.25507 0.005483 0.0 -0.00975
|
||||||
|
Ta 3.13192 0.0 16.25507 0.005483 0.0 -0.00975
|
||||||
|
Ta 2.25029 2.34759 17.64762 -0.026269 0.0 0.012323
|
||||||
|
Ta 5.1255 2.34759 17.64762 -0.026269 0.0 0.012323
|
||||||
|
Ta 2.20989 0.0 13.56045 -0.027306 0.0 0.063713
|
||||||
|
Ta 5.0851 0.0 13.56045 -0.027306 0.0 0.063713
|
||||||
|
Ta 4.11386 2.34759 14.90296 0.077509 0.0 -0.040594
|
||||||
|
Ta 1.06595 0.0 18.79091 -0.009208 0.0 0.000812
|
||||||
|
Ta 3.94116 0.0 18.79091 -0.009208 0.0 0.000812
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.582565 stress="-9596.72 0.0 -296.27 0.0 -12032.57 0.0 -296.27 0.0 -26.450000000000003"
|
||||||
|
Ta 0.9892 0.0 2.71997 0.001254 0.0 -0.000998
|
||||||
|
Ta 0.00727 2.34759 4.07216 0.002375 0.0 -0.000846
|
||||||
|
Ta 2.88247 2.34759 4.07216 0.002375 0.0 -0.000846
|
||||||
|
Ta 0.17997 0.0 0.18409 0.004062 0.0 -0.001188
|
||||||
|
Ta 3.05517 0.0 0.18409 0.004062 0.0 -0.001188
|
||||||
|
Ta 1.87083 2.34759 1.32736 -0.001515 0.0 -0.001063
|
||||||
|
Ta 4.74604 2.34759 1.32736 -0.001515 0.0 -0.001063
|
||||||
|
Ta 3.86441 0.0 2.71997 0.001254 0.0 -0.000998
|
||||||
|
Ta 0.94648 2.34759 6.77121 -0.000474 0.0 -0.000276
|
||||||
|
Ta 0.00117 0.0 8.13671 0.001992 0.0 -0.000431
|
||||||
|
Ta 2.87637 0.0 8.13671 0.001992 0.0 -0.000431
|
||||||
|
Ta 1.91123 0.0 5.41479 0.001951 0.0 -0.000915
|
||||||
|
Ta 4.78644 0.0 5.41479 0.001951 0.0 -0.000915
|
||||||
|
Ta 3.82169 2.34759 6.77121 -0.000474 0.0 -0.000276
|
||||||
|
Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0
|
||||||
|
Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0
|
||||||
|
Ta 0.95723 0.0 10.8387 -0.001992 0.0 0.000431
|
||||||
|
Ta 0.01192 2.34759 12.20421 0.000474 0.0 0.000276
|
||||||
|
Ta 2.88712 2.34759 12.20421 0.000474 0.0 0.000276
|
||||||
|
Ta 3.83244 0.0 10.8387 -0.001992 0.0 0.000431
|
||||||
|
Ta 0.95113 2.34759 14.90319 -0.002375 0.0 0.000846
|
||||||
|
Ta 5.71961 0.0 16.2554 -0.001254 0.0 0.000998
|
||||||
|
Ta 2.8444 0.0 16.2554 -0.001254 0.0 0.000998
|
||||||
|
Ta 1.96277 2.34759 17.64802 0.001515 0.0 0.001063
|
||||||
|
Ta 4.83798 2.34759 17.64802 0.001515 0.0 0.001063
|
||||||
|
Ta 1.92237 0.0 13.56055 -0.001951 0.0 0.000915
|
||||||
|
Ta 4.79758 0.0 13.56055 -0.001951 0.0 0.000915
|
||||||
|
Ta 3.82634 2.34759 14.90319 -0.002375 0.0 0.000846
|
||||||
|
Ta 0.77843 0.0 18.79131 -0.004062 0.0 0.001188
|
||||||
|
Ta 3.65364 0.0 18.79131 -0.004062 0.0 0.001188
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-344.91356 stress="-9331.87 0.0 -3483.6 0.0 -3070.65 0.0 -3483.6 0.0 10023.91"
|
||||||
|
Ta 0.9892 0.0 2.7203 0.020761 0.0 0.069829
|
||||||
|
Ta 0.00727 2.34759 4.07239 0.031416 0.0 0.042888
|
||||||
|
Ta 2.88247 2.34759 4.07239 0.031416 0.0 0.042888
|
||||||
|
Ta 0.17997 0.0 0.18449 0.008231 0.0 -0.040672
|
||||||
|
Ta 3.05517 0.0 0.18449 0.008231 0.0 -0.040672
|
||||||
|
Ta 1.87083 2.34759 1.32776 -0.006968 0.0 -0.013357
|
||||||
|
Ta 4.74604 2.34759 1.32776 -0.006968 0.0 -0.013357
|
||||||
|
Ta 3.86441 0.0 2.7203 0.020761 0.0 0.069829
|
||||||
|
Ta 0.94648 2.34759 6.77133 -0.012614 0.0 0.0322
|
||||||
|
Ta 0.00117 0.0 8.1367 0.6286 0.0 -0.362527
|
||||||
|
Ta 2.87637 0.0 8.1367 0.6286 0.0 -0.362527
|
||||||
|
Ta 1.91123 0.0 5.41489 -0.117602 0.0 -0.047411
|
||||||
|
Ta 4.78644 0.0 5.41489 -0.117602 0.0 -0.047411
|
||||||
|
Ta 3.82169 2.34759 6.77133 -0.012614 0.0 0.0322
|
||||||
|
Ta 1.9168 2.34759 9.48769 -0.731669 0.0 -1.341165
|
||||||
|
Ta 4.79201 2.34759 9.48769 -0.731669 0.0 -1.341165
|
||||||
|
Ta 2.39483 0.0 10.83871 0.796655 0.0 1.335154
|
||||||
|
Ta 1.44952 2.34759 12.20409 -0.719661 0.0 0.218469
|
||||||
|
Ta 4.32472 2.34759 12.20409 -0.719661 0.0 0.218469
|
||||||
|
Ta 5.27004 0.0 10.83871 0.796655 0.0 1.335154
|
||||||
|
Ta 2.38873 2.34759 14.90296 0.115505 0.0 0.057838
|
||||||
|
Ta 1.4068 0.0 16.25507 -0.048364 0.0 -0.136512
|
||||||
|
Ta 4.282 0.0 16.25507 -0.048364 0.0 -0.136512
|
||||||
|
Ta 3.40038 2.34759 17.64762 0.008342 0.0 0.049918
|
||||||
|
Ta 0.52518 2.34759 17.64762 0.008342 0.0 0.049918
|
||||||
|
Ta 3.35997 0.0 13.56045 0.043395 0.0 0.085984
|
||||||
|
Ta 0.48477 0.0 13.56045 0.043395 0.0 0.085984
|
||||||
|
Ta 5.26394 2.34759 14.90296 0.115505 0.0 0.057838
|
||||||
|
Ta 2.21604 0.0 18.79091 -0.016029 0.0 0.049364
|
||||||
|
Ta 5.09124 0.0 18.79091 -0.016029 0.0 0.049364
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.836703 stress="-13121.27 0.0 -5634.91 0.0 -8850.33 0.0 -5634.91 0.0 -251.82"
|
||||||
|
Ta 0.9892 0.0 2.69946 0.050014 0.0 0.000282
|
||||||
|
Ta 0.00727 2.34759 4.05025 0.000899 0.0 -0.000628
|
||||||
|
Ta 2.88247 2.34759 4.05025 0.000899 0.0 -0.000628
|
||||||
|
Ta 0.17997 0.0 0.16024 0.025286 0.0 -0.000329
|
||||||
|
Ta 3.05517 0.0 0.16024 0.025286 0.0 -0.000329
|
||||||
|
Ta 1.87083 2.34759 1.30033 -0.022784 0.0 0.0001
|
||||||
|
Ta 4.74604 2.34759 1.30033 -0.022784 0.0 0.0001
|
||||||
|
Ta 3.86441 0.0 2.69946 0.050014 0.0 0.000282
|
||||||
|
Ta 0.94648 2.34759 6.74132 0.018982 0.0 0.000803
|
||||||
|
Ta 0.00117 0.0 8.1136 0.294678 0.0 -7e-05
|
||||||
|
Ta 2.87637 0.0 8.1136 0.294678 0.0 -7e-05
|
||||||
|
Ta 1.91123 0.0 5.39201 -0.117735 0.0 -0.000184
|
||||||
|
Ta 4.78644 0.0 5.39201 -0.117735 0.0 -0.000184
|
||||||
|
Ta 3.82169 2.34759 6.74132 0.018982 0.0 0.000803
|
||||||
|
Ta 1.9168 2.34759 9.44202 0.717113 0.0 3.7e-05
|
||||||
|
Ta 4.79201 2.34759 9.44202 0.717113 0.0 3.7e-05
|
||||||
|
Ta 1.53227 0.0 10.88381 -0.754498 0.0 3.7e-05
|
||||||
|
Ta 0.58696 2.34759 12.229 -0.304417 0.0 -0.000673
|
||||||
|
Ta 3.46216 2.34759 12.229 -0.304417 0.0 -0.000673
|
||||||
|
Ta 4.40748 0.0 10.88381 -0.754498 0.0 3.7e-05
|
||||||
|
Ta 1.52617 2.34759 14.92821 0.111991 0.0 0.000677
|
||||||
|
Ta 0.54424 0.0 16.27854 0.000794 0.0 -0.00097
|
||||||
|
Ta 3.41944 0.0 16.27854 0.000794 0.0 -0.00097
|
||||||
|
Ta 2.53781 2.34759 17.67931 -0.020042 0.0 -0.001378
|
||||||
|
Ta 5.41302 2.34759 17.67931 -0.020042 0.0 -0.001378
|
||||||
|
Ta 2.49741 0.0 13.59913 0.010142 0.0 0.001166
|
||||||
|
Ta 5.37262 0.0 13.59913 0.010142 0.0 0.001166
|
||||||
|
Ta 4.40138 2.34759 14.92821 0.111991 0.0 0.000677
|
||||||
|
Ta 1.35347 0.0 18.81813 -0.010421 0.0 0.001129
|
||||||
|
Ta 4.22868 0.0 18.81813 -0.010421 0.0 0.001129
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-344.984307 stress="-10564.03 0.0 -4829.4 0.0 -2612.55 0.0 -4829.4 0.0 9464.02"
|
||||||
|
Ta 0.9892 0.0 2.7203 0.037412 0.0 0.099042
|
||||||
|
Ta 0.00727 2.34759 4.07239 0.028536 0.0 0.023468
|
||||||
|
Ta 2.88247 2.34759 4.07239 0.028536 0.0 0.023468
|
||||||
|
Ta 0.17997 0.0 0.18449 0.023555 0.0 -0.042618
|
||||||
|
Ta 3.05517 0.0 0.18449 0.023555 0.0 -0.042618
|
||||||
|
Ta 1.87083 2.34759 1.32776 -0.016108 0.0 -0.021017
|
||||||
|
Ta 4.74604 2.34759 1.32776 -0.016108 0.0 -0.021017
|
||||||
|
Ta 3.86441 0.0 2.7203 0.037412 0.0 0.099042
|
||||||
|
Ta 0.94648 2.34759 6.77133 0.046477 0.0 0.002765
|
||||||
|
Ta 0.00117 0.0 8.1367 0.514609 0.0 -0.283847
|
||||||
|
Ta 2.87637 0.0 8.1367 0.514609 0.0 -0.283847
|
||||||
|
Ta 1.91123 0.0 5.41489 -0.163272 0.0 -0.078622
|
||||||
|
Ta 4.78644 0.0 5.41489 -0.163272 0.0 -0.078622
|
||||||
|
Ta 3.82169 2.34759 6.77133 0.046477 0.0 0.002765
|
||||||
|
Ta 1.9168 2.34759 9.48769 -0.094634 0.0 -1.114901
|
||||||
|
Ta 4.79201 2.34759 9.48769 -0.094634 0.0 -1.114901
|
||||||
|
Ta 2.10731 0.0 10.83871 0.096153 0.0 1.054366
|
||||||
|
Ta 1.162 2.34759 12.20409 -0.593943 0.0 0.202897
|
||||||
|
Ta 4.0372 2.34759 12.20409 -0.593943 0.0 0.202897
|
||||||
|
Ta 4.98252 0.0 10.83871 0.096153 0.0 1.054366
|
||||||
|
Ta 2.10121 2.34759 14.90296 0.169155 0.0 0.056551
|
||||||
|
Ta 1.11928 0.0 16.25507 -0.031734 0.0 -0.113985
|
||||||
|
Ta 3.99448 0.0 16.25507 -0.031734 0.0 -0.113985
|
||||||
|
Ta 3.11285 2.34759 17.64762 -0.01565 0.0 0.02811
|
||||||
|
Ta 0.23765 2.34759 17.64762 -0.01565 0.0 0.02811
|
||||||
|
Ta 3.07245 0.0 13.56045 0.006275 0.0 0.144107
|
||||||
|
Ta 0.19725 0.0 13.56045 0.006275 0.0 0.144107
|
||||||
|
Ta 4.97642 2.34759 14.90296 0.169155 0.0 0.056551
|
||||||
|
Ta 1.92851 0.0 18.79091 -0.00683 0.0 0.043685
|
||||||
|
Ta 4.80372 0.0 18.79091 -0.00683 0.0 0.043685
|
||||||
|
30
|
||||||
|
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.393931 stress="-9438.37 0.0 3529.1 0.0 -11318.58 0.0 3529.1 0.0 1838.01"
|
||||||
|
Ta 0.9892 0.0 2.7203 -0.028288 0.0 -0.004272
|
||||||
|
Ta 0.00727 2.34759 4.07239 0.01665 0.0 0.029245
|
||||||
|
Ta 2.88247 2.34759 4.07239 0.01665 0.0 0.029245
|
||||||
|
Ta 0.17997 0.0 0.18449 0.006746 0.0 -0.001633
|
||||||
|
Ta 3.05517 0.0 0.18449 0.006746 0.0 -0.001633
|
||||||
|
Ta 1.87083 2.34759 1.32776 -0.000473 0.0 -3e-05
|
||||||
|
Ta 4.74604 2.34759 1.32776 -0.000473 0.0 -3e-05
|
||||||
|
Ta 3.86441 0.0 2.7203 -0.028288 0.0 -0.004272
|
||||||
|
Ta 0.94648 2.34759 6.77133 -0.081349 0.0 0.034571
|
||||||
|
Ta 0.00117 0.0 8.1367 -0.101274 0.0 -0.252924
|
||||||
|
Ta 2.87637 0.0 8.1367 -0.101274 0.0 -0.252924
|
||||||
|
Ta 1.91123 0.0 5.41489 0.063888 0.0 0.002877
|
||||||
|
Ta 4.78644 0.0 5.41489 0.063888 0.0 0.002877
|
||||||
|
Ta 3.82169 2.34759 6.77133 -0.081349 0.0 0.034571
|
||||||
|
Ta 1.9168 2.34759 9.48769 -0.523826 0.0 -0.065241
|
||||||
|
Ta 4.79201 2.34759 9.48769 -0.523826 0.0 -0.065241
|
||||||
|
Ta 3.54491 0.0 10.83871 0.531471 0.0 0.075625
|
||||||
|
Ta 2.59961 2.34759 12.20409 0.108678 0.0 0.237898
|
||||||
|
Ta 5.47481 2.34759 12.20409 0.108678 0.0 0.237898
|
||||||
|
Ta 0.66971 0.0 10.83871 0.531471 0.0 0.075625
|
||||||
|
Ta 3.53881 2.34759 14.90296 -0.061771 0.0 -0.016484
|
||||||
|
Ta 2.55688 0.0 16.25507 -0.022115 0.0 -0.025346
|
||||||
|
Ta 5.43208 0.0 16.25507 -0.022115 0.0 -0.025346
|
||||||
|
Ta 4.55046 2.34759 17.64762 0.021554 0.0 0.004745
|
||||||
|
Ta 1.67526 2.34759 17.64762 0.021554 0.0 0.004745
|
||||||
|
Ta 4.51005 0.0 13.56045 0.060372 0.0 -0.032886
|
||||||
|
Ta 1.63485 0.0 13.56045 0.060372 0.0 -0.032886
|
||||||
|
Ta 0.66361 2.34759 14.90296 -0.061771 0.0 -0.016484
|
||||||
|
Ta 3.36612 0.0 18.79091 0.009737 0.0 0.013855
|
||||||
|
Ta 0.49092 0.0 18.79091 0.009737 0.0 0.013855
|
||||||
306
examples/PACKAGES/pod/Ta/XYZ/Liquid.xyz
Normal file
306
examples/PACKAGES/pod/Ta/XYZ/Liquid.xyz
Normal file
@ -0,0 +1,306 @@
|
|||||||
|
100
|
||||||
|
Lattice = "12.6055002213 0.0 0.0 0.0 12.6055002213 0.0 0.0 0.0 12.6055002213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1105.601723 stress="41522.36 -10028.6 5843.19 -10028.6 44080.57 10402.62 5843.19 10402.62 34745.600000000006"
|
||||||
|
Ta 0.43107 3.74888 0.07776 -0.335192 0.399751 2.053897
|
||||||
|
Ta 1.60366 2.09108 2.35693 -3.868362 -1.228623 -1.515572
|
||||||
|
Ta 4.15329 1.55338 2.45739 1.505017 -0.176525 -0.218711
|
||||||
|
Ta 2.64801 1.89114 12.39607 0.25781 1.51672 2.137521
|
||||||
|
Ta 7.24215 1.70209 1.79979 -0.11292 -2.198189 -0.337499
|
||||||
|
Ta 10.95446 2.67458 1.59213 -0.965217 -1.195646 -0.253554
|
||||||
|
Ta 9.27673 0.87789 3.43116 1.643765 0.347467 -1.593945
|
||||||
|
Ta 2.03607 6.61594 1.61137 2.535752 0.592029 1.82052
|
||||||
|
Ta 5.49317 3.20146 0.58262 -0.862046 0.984883 -1.598913
|
||||||
|
Ta 3.04231 4.31908 2.00353 0.620511 -1.092947 -1.508929
|
||||||
|
Ta 4.95339 6.14708 0.65118 -1.365205 -2.865106 2.363303
|
||||||
|
Ta 7.52643 4.18623 2.31722 0.746021 1.167867 -1.110257
|
||||||
|
Ta 12.27295 5.1198 2.52809 0.765074 0.812857 1.098129
|
||||||
|
Ta 9.25719 7.32072 1.58199 0.215508 0.987987 1.690552
|
||||||
|
Ta 10.53635 5.29937 0.6285 -0.28915 -1.601915 -1.639854
|
||||||
|
Ta 1.90384 9.1638 3.00286 0.22302 2.303078 2.48401
|
||||||
|
Ta 3.80372 8.76382 0.84403 -1.139535 0.518969 0.980714
|
||||||
|
Ta 6.20544 8.3316 1.50988 2.193636 0.909931 -1.013726
|
||||||
|
Ta 8.06784 5.83681 12.25104 -1.350407 0.626007 -0.379155
|
||||||
|
Ta 0.31897 6.90336 0.10643 -5.3666 -0.250563 -1.141097
|
||||||
|
Ta 11.55436 9.51362 3.34931 0.547949 -2.202531 -1.917224
|
||||||
|
Ta 10.78092 9.16961 0.43619 2.93789 -2.957858 -2.910142
|
||||||
|
Ta 1.24862 9.5832 0.57435 -1.713064 -0.323209 -1.423673
|
||||||
|
Ta 5.81406 11.77176 1.54406 1.638754 0.219842 1.61986
|
||||||
|
Ta 10.13103 11.22875 1.38321 -1.800705 4.539384 2.649159
|
||||||
|
Ta 0.34899 0.35649 6.1042 -1.407332 -2.793672 0.622672
|
||||||
|
Ta 2.3232 1.67801 4.77877 -0.05644 2.09227 -0.734316
|
||||||
|
Ta 7.49734 2.52339 4.64715 -2.007496 -0.115682 0.14042
|
||||||
|
Ta 9.77964 2.17772 5.83529 3.713057 -1.608783 0.411426
|
||||||
|
Ta 12.08877 2.91076 4.07847 -1.520526 -1.704707 -0.587973
|
||||||
|
Ta 1.76078 4.6877 4.47668 1.413545 -7.499735 -1.858957
|
||||||
|
Ta 4.98999 4.11433 3.79876 0.289553 -1.316969 -0.292034
|
||||||
|
Ta 6.76353 5.11499 5.45587 -3.138755 0.635253 -4.508867
|
||||||
|
Ta 8.18843 6.66761 6.69958 1.823722 2.515733 1.945463
|
||||||
|
Ta 9.26522 5.32398 3.90117 2.522311 -2.914637 0.434012
|
||||||
|
Ta 11.70087 5.41848 5.49634 -0.91363 0.599933 0.511554
|
||||||
|
Ta 1.65165 6.89091 4.56552 -4.64308 7.078545 2.907672
|
||||||
|
Ta 3.88906 7.3482 3.69272 4.376913 -1.607122 -3.387251
|
||||||
|
Ta 3.78056 9.22669 5.62637 -1.173755 -0.484115 1.473183
|
||||||
|
Ta 7.2778 6.86119 3.31305 -1.712746 -0.762926 0.612453
|
||||||
|
Ta 8.43315 9.5977 2.96474 -0.068906 0.588767 0.305611
|
||||||
|
Ta 8.32391 9.49805 7.04669 1.283119 0.857479 -0.056213
|
||||||
|
Ta 9.74646 7.68415 4.88166 1.553537 2.838279 -1.262714
|
||||||
|
Ta 0.20242 11.9595 3.59124 0.480807 0.704331 -0.139582
|
||||||
|
Ta 0.92234 9.81536 5.6286 -0.676685 -0.718246 -1.353345
|
||||||
|
Ta 2.97319 11.83837 4.92159 0.124172 -2.5278 -0.825427
|
||||||
|
Ta 4.81042 10.11638 3.25804 -0.00158 0.832634 1.353808
|
||||||
|
Ta 5.10938 0.86525 4.93901 1.123663 0.063599 1.236154
|
||||||
|
Ta 7.61412 11.73973 4.74754 -0.814736 -0.047356 -0.545511
|
||||||
|
Ta 10.33697 11.30643 4.67815 -0.528432 -0.050872 2.228917
|
||||||
|
Ta 0.27884 2.84477 6.49144 0.360201 1.903395 2.778998
|
||||||
|
Ta 2.01197 0.93667 8.3625 1.378708 0.191326 -1.606266
|
||||||
|
Ta 5.95649 1.56866 7.7316 -3.530422 2.114153 0.082888
|
||||||
|
Ta 7.99571 0.37668 7.3238 3.086708 -0.94535 -1.566298
|
||||||
|
Ta 9.75758 2.05273 9.00324 -1.78926 -0.869367 -0.765594
|
||||||
|
Ta 7.0553 1.30554 10.35383 -0.468981 0.451781 -0.424135
|
||||||
|
Ta 3.31072 3.02847 6.68212 2.374838 -0.044278 1.652536
|
||||||
|
Ta 1.94786 5.25704 7.02637 -4.869392 -0.604143 3.206895
|
||||||
|
Ta 5.58301 4.41656 7.69055 -0.012085 -1.275371 2.405145
|
||||||
|
Ta 8.49696 4.09995 6.94038 1.731209 -2.887879 -0.17644
|
||||||
|
Ta 11.05285 4.3866 7.9546 0.367601 1.162168 1.374681
|
||||||
|
Ta 0.98645 7.70557 8.0109 1.110298 0.078167 -0.561606
|
||||||
|
Ta 4.08075 5.84992 6.03442 1.908693 2.469334 -1.250813
|
||||||
|
Ta 6.48069 8.76967 5.22823 0.114255 -0.523517 -0.733113
|
||||||
|
Ta 3.57803 8.81681 8.5928 -0.66732 -1.171187 1.154754
|
||||||
|
Ta 7.84056 7.36674 9.41266 2.673183 -2.160921 0.812097
|
||||||
|
Ta 5.68236 7.53635 7.81446 0.283447 -0.99061 -1.738751
|
||||||
|
Ta 10.93798 7.78281 7.44991 -0.183664 0.008309 0.251959
|
||||||
|
Ta 9.9392 9.29803 9.66467 -1.179107 -2.844565 -1.936143
|
||||||
|
Ta 3.27502 11.20914 7.71694 -1.605014 0.866048 -1.920371
|
||||||
|
Ta 5.80571 11.2039 6.87956 0.570374 -0.917997 -1.21799
|
||||||
|
Ta 6.62643 9.54017 9.251 -2.194588 1.730297 1.398058
|
||||||
|
Ta 8.37506 11.43578 9.44763 -1.003205 1.254061 1.409533
|
||||||
|
Ta 10.64763 11.60302 8.34425 0.22912 1.878017 -4.253745
|
||||||
|
Ta 0.62444 10.81341 7.95926 -0.845854 -0.025244 3.548273
|
||||||
|
Ta 1.3128 0.0772 10.94202 1.021441 -1.772357 0.971535
|
||||||
|
Ta 3.66982 2.58827 9.88588 2.775855 -0.901529 -1.133165
|
||||||
|
Ta 4.9029 0.55814 12.14694 0.745195 -0.14623 -0.925343
|
||||||
|
Ta 10.71412 0.70352 12.01211 -0.821757 1.855819 -0.172903
|
||||||
|
Ta 0.09616 11.95074 0.94667 -0.073589 1.703385 -0.8464
|
||||||
|
Ta 12.24445 1.18229 9.52752 -4.911344 -2.238124 -2.990827
|
||||||
|
Ta 0.56652 5.73639 10.25403 -1.285215 0.56972 -1.80217
|
||||||
|
Ta 1.04406 2.95713 10.2879 0.54537 1.767964 -1.435358
|
||||||
|
Ta 2.78879 4.62903 11.50554 1.816283 1.761154 1.997143
|
||||||
|
Ta 3.64576 5.81754 9.10448 -0.291727 0.525333 1.415918
|
||||||
|
Ta 6.14975 4.49268 10.80918 -3.938361 -1.263146 1.537617
|
||||||
|
Ta 8.46844 3.03493 11.91111 -0.260212 -0.549013 1.590318
|
||||||
|
Ta 7.95371 4.47804 9.32882 3.486802 -0.184534 -0.465321
|
||||||
|
Ta 10.60265 3.91791 10.65025 1.584639 0.666232 1.28596
|
||||||
|
Ta 2.41835 7.66344 11.35717 3.582823 -2.530851 -1.921205
|
||||||
|
Ta 5.6897 7.16124 11.11328 -0.724382 2.649569 -1.819833
|
||||||
|
Ta 8.24854 8.99729 11.81822 -0.58882 -1.012186 0.957519
|
||||||
|
Ta 10.50201 6.92143 10.75604 -0.179214 -0.360035 0.514513
|
||||||
|
Ta 0.20749 8.75375 10.46189 -1.586508 0.42554 -0.709369
|
||||||
|
Ta 2.55072 10.18804 10.88287 1.336488 2.096133 -1.047152
|
||||||
|
Ta 4.96405 12.00073 9.46535 1.226786 1.399389 2.14847
|
||||||
|
Ta 2.9582 11.89523 1.24555 -0.497007 -1.084677 0.372878
|
||||||
|
Ta 5.43899 10.20671 12.04447 0.457816 0.156284 -2.53866
|
||||||
|
Ta 7.88861 11.67933 12.19294 -0.209863 1.614617 -0.260277
|
||||||
|
Ta 11.22489 11.04751 10.7648 2.246152 1.517056 4.384995
|
||||||
|
100
|
||||||
|
Lattice = "12.6055002213 0.0 0.0 0.0 12.6055002213 0.0 0.0 0.0 12.6055002213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1099.673012 stress="64329.38 4705.339999999999 16428.34 4705.339999999999 41963.4 -4448.86 16428.34 -4448.86 54142.01"
|
||||||
|
Ta 0.38188 4.35838 0.74564 -0.727255 -2.684915 -1.502186
|
||||||
|
Ta 1.34891 1.23814 1.97516 -0.901556 -0.105425 1.00657
|
||||||
|
Ta 3.91629 1.3428 2.33074 3.786054 2.848263 -0.971111
|
||||||
|
Ta 2.50882 2.14034 12.20579 -0.262289 0.109978 0.538412
|
||||||
|
Ta 8.20217 1.50457 1.09255 -0.492384 -1.785903 2.601547
|
||||||
|
Ta 10.36593 3.31163 1.41537 1.881298 -2.609227 -1.324217
|
||||||
|
Ta 10.4022 0.62792 3.78647 -0.90696 3.879838 -1.72804
|
||||||
|
Ta 1.89782 6.78766 2.24739 0.610213 0.257066 0.30111
|
||||||
|
Ta 5.50184 3.35273 0.83641 -0.560965 -1.138714 0.441504
|
||||||
|
Ta 2.32284 3.6359 2.17719 2.602499 1.961671 1.752727
|
||||||
|
Ta 5.3072 5.9129 1.35024 -1.807728 1.348974 1.869601
|
||||||
|
Ta 7.97916 4.52402 2.2256 -1.448678 0.224978 0.932881
|
||||||
|
Ta 12.08411 5.36653 3.17826 1.407869 -0.153369 -2.235907
|
||||||
|
Ta 9.93622 6.94867 2.71342 -0.96168 -0.819272 -0.695758
|
||||||
|
Ta 9.90617 5.56065 0.39246 1.437756 2.22277 -1.483484
|
||||||
|
Ta 2.03145 9.47094 3.47002 -0.365866 -1.501921 0.223241
|
||||||
|
Ta 3.89512 9.09235 1.57401 -0.289378 -1.595243 -0.704364
|
||||||
|
Ta 6.55755 9.06145 1.13007 1.481441 -1.964278 0.317382
|
||||||
|
Ta 7.19441 5.95163 12.15045 5.313352 -0.388306 3.350518
|
||||||
|
Ta 0.47731 6.73144 12.49172 -2.324959 2.468907 0.162569
|
||||||
|
Ta 11.99106 8.65573 2.136 0.320078 0.329798 0.427882
|
||||||
|
Ta 10.46579 8.3526 12.36863 0.469025 0.961865 1.106144
|
||||||
|
Ta 1.09582 9.74623 0.42674 -0.367347 0.331195 0.683008
|
||||||
|
Ta 6.08716 11.81081 1.97743 -0.347952 0.939564 0.150091
|
||||||
|
Ta 10.03534 11.67059 1.4824 1.765295 -0.063423 0.419687
|
||||||
|
Ta 0.08024 12.16929 6.35254 3.013201 1.559359 -1.565584
|
||||||
|
Ta 2.71663 1.31896 5.17141 1.289295 0.727934 -0.294145
|
||||||
|
Ta 7.31848 1.89673 4.23838 -0.731578 2.730215 -0.825462
|
||||||
|
Ta 10.8977 1.28949 6.47917 -5.83876 3.773198 -2.47763
|
||||||
|
Ta 0.45432 2.51989 4.22159 -3.64939 -0.925817 -2.950598
|
||||||
|
Ta 1.70947 4.66775 4.8384 0.462076 1.170048 -2.403113
|
||||||
|
Ta 4.57205 3.37193 4.25893 -0.109762 0.615399 0.386449
|
||||||
|
Ta 6.6353 4.9693 5.07404 -0.677674 0.753118 -0.691499
|
||||||
|
Ta 9.08878 7.33531 5.79768 -1.926322 -3.675185 0.927457
|
||||||
|
Ta 9.91121 3.22337 3.84582 -0.878305 0.821935 2.646587
|
||||||
|
Ta 11.32221 4.97359 5.54846 -1.015803 -0.259629 1.700732
|
||||||
|
Ta 0.53406 7.05513 5.42905 4.213154 0.915513 -0.387097
|
||||||
|
Ta 4.46164 6.80136 4.09833 -0.176562 -0.533475 -2.129646
|
||||||
|
Ta 3.93041 8.596 5.90044 -2.349383 1.463451 1.214532
|
||||||
|
Ta 7.45709 7.32471 3.28984 -1.580622 -0.59473 -0.153408
|
||||||
|
Ta 8.73043 9.80728 2.84372 -0.269419 -1.581451 0.380496
|
||||||
|
Ta 8.3667 9.63065 6.92756 1.753511 2.485611 1.143484
|
||||||
|
Ta 11.10448 8.19971 4.67383 -2.984282 1.041303 -1.700702
|
||||||
|
Ta 12.33138 11.59365 3.22318 2.360024 -1.006585 -0.789645
|
||||||
|
Ta 12.53349 9.89403 5.63928 3.735451 -1.567194 1.41596
|
||||||
|
Ta 3.05157 11.96433 3.46769 -2.586656 -4.605553 1.003837
|
||||||
|
Ta 5.53812 9.74587 3.73544 -0.624627 0.711032 0.321477
|
||||||
|
Ta 5.17764 0.08755 4.56072 0.792806 1.090161 2.480897
|
||||||
|
Ta 7.64882 11.92872 4.33422 1.371203 -2.646937 -1.592811
|
||||||
|
Ta 10.26273 11.13472 4.99862 -1.516508 -2.562682 1.139746
|
||||||
|
Ta 0.63147 2.19678 6.67724 -1.933442 4.953146 -0.194708
|
||||||
|
Ta 2.39775 1.15536 7.89766 1.566886 -5.944045 0.931194
|
||||||
|
Ta 5.33276 1.28983 7.19797 -1.126761 0.854886 -2.020746
|
||||||
|
Ta 7.89352 0.43228 6.56287 1.13823 0.267818 2.364431
|
||||||
|
Ta 8.88305 1.54913 9.09168 1.934009 3.681926 -0.69568
|
||||||
|
Ta 6.00124 2.16677 9.5598 8.252345 -1.117748 2.215338
|
||||||
|
Ta 2.66739 3.83317 7.06559 2.190193 -4.842621 2.418064
|
||||||
|
Ta 0.44413 5.53507 7.53921 0.172202 -0.843263 -0.144565
|
||||||
|
Ta 6.07444 4.29758 7.92983 -1.04507 0.569502 -0.853121
|
||||||
|
Ta 8.61236 4.26866 6.45192 0.842947 -0.703065 0.93539
|
||||||
|
Ta 10.50987 4.11989 8.35507 0.547985 -0.173489 -1.269773
|
||||||
|
Ta 2.02897 8.56787 8.24972 -1.223362 -0.887987 -0.332769
|
||||||
|
Ta 3.57963 5.79304 6.48017 2.842291 5.01202 -1.423259
|
||||||
|
Ta 6.53156 8.37515 5.75214 -0.50131 -0.78674 -2.188556
|
||||||
|
Ta 4.51454 9.02305 9.28712 -1.887242 0.583318 -0.321074
|
||||||
|
Ta 8.34047 6.94108 8.77392 2.702214 0.628662 0.365051
|
||||||
|
Ta 6.01989 7.16828 7.91506 -2.736883 -1.03701 0.87708
|
||||||
|
Ta 11.52313 8.08118 8.00297 0.861961 -0.750437 -2.832105
|
||||||
|
Ta 9.87066 9.68884 9.34964 -0.418705 -1.344113 0.080437
|
||||||
|
Ta 2.69897 11.01376 6.90606 0.624985 0.222953 -0.025436
|
||||||
|
Ta 5.56553 10.9604 7.05448 1.478972 -0.881736 -1.62077
|
||||||
|
Ta 6.91858 9.87487 9.3601 -0.933279 -1.508382 -2.062547
|
||||||
|
Ta 7.56671 12.23671 9.78063 -0.406385 -0.308972 0.183521
|
||||||
|
Ta 10.22294 11.87342 7.79903 -1.175658 -1.688479 1.642029
|
||||||
|
Ta 0.04509 10.83657 8.74612 1.380926 -0.290325 -0.323702
|
||||||
|
Ta 0.94632 0.06721 10.62363 1.061812 0.946373 0.815892
|
||||||
|
Ta 3.83384 2.56871 9.64718 -1.450486 1.088741 1.78581
|
||||||
|
Ta 4.91898 0.74942 12.23402 2.069575 0.652415 -1.682263
|
||||||
|
Ta 10.35682 1.29618 11.60881 -1.007516 -0.380767 -0.681798
|
||||||
|
Ta 12.25089 0.25724 0.5674 -1.167993 -0.553636 -1.082113
|
||||||
|
Ta 12.05792 1.27062 8.79257 -1.958821 -0.199606 3.512891
|
||||||
|
Ta 0.94154 6.36726 9.79464 -0.470327 -1.562595 2.388469
|
||||||
|
Ta 1.55131 2.94376 9.49017 -5.482202 3.713318 2.157258
|
||||||
|
Ta 2.83736 5.28335 12.23429 0.21999 -0.856343 -0.328898
|
||||||
|
Ta 3.28912 5.72925 9.20121 2.590913 0.102617 0.278337
|
||||||
|
Ta 5.23966 4.63128 11.01018 -0.510883 -1.107745 -0.843113
|
||||||
|
Ta 8.09196 3.41706 12.13822 -0.502547 -2.144772 0.04882
|
||||||
|
Ta 8.1563 4.57839 10.05093 0.383882 0.414866 -3.808578
|
||||||
|
Ta 10.79442 4.02679 10.93553 1.752466 -1.881501 1.268269
|
||||||
|
Ta 2.71931 8.02403 11.22143 2.049893 -0.963189 1.387113
|
||||||
|
Ta 5.73731 7.44013 11.32002 -4.676222 3.883048 -2.762461
|
||||||
|
Ta 8.16217 8.96831 11.31638 0.374044 -1.476354 1.757164
|
||||||
|
Ta 10.92094 6.50569 10.08481 -2.942535 0.663572 0.583517
|
||||||
|
Ta 0.13295 8.72748 10.50938 -1.244418 2.69593 0.1167
|
||||||
|
Ta 2.76073 10.72733 11.03757 0.159817 -0.598944 -1.675276
|
||||||
|
Ta 4.565 12.20225 9.16074 -0.475524 -0.325595 2.074182
|
||||||
|
Ta 3.333 11.65103 0.9196 -2.017399 0.539865 -1.533111
|
||||||
|
Ta 5.52052 10.58245 11.86999 -0.929433 -0.112136 -1.59182
|
||||||
|
Ta 7.97547 11.45742 0.05805 -0.0746 0.038856 -1.899211
|
||||||
|
Ta 11.12836 11.17255 11.09073 -0.284488 0.783851 1.570373
|
||||||
|
100
|
||||||
|
Lattice = "12.6055002213 0.0 0.0 0.0 12.6055002213 0.0 0.0 0.0 12.6055002213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1121.31506 stress="6315.33 3551.01 1290.84 3551.01 7373.36 -1793.4699999999998 1290.84 -1793.4699999999998 -4190.5599999999995"
|
||||||
|
Ta 0.64937 3.12625 0.43144 -0.384771 0.95129 0.165479
|
||||||
|
Ta 1.36715 0.72175 2.1191 -0.396084 1.361974 -0.172418
|
||||||
|
Ta 4.5846 1.15642 2.6142 -0.373595 0.78336 -1.848167
|
||||||
|
Ta 3.4656 2.34361 0.38597 -2.224767 -1.381119 -1.370954
|
||||||
|
Ta 7.88853 1.1719 1.55114 -0.598212 -0.078923 1.145428
|
||||||
|
Ta 10.07282 2.82479 1.63047 1.639511 -1.074148 -1.081096
|
||||||
|
Ta 10.53174 0.56802 2.94785 0.257895 1.267816 1.941643
|
||||||
|
Ta 2.10362 6.2679 1.6589 0.701345 0.454084 2.496936
|
||||||
|
Ta 5.6154 3.59317 1.03035 0.195919 -1.236583 -0.019497
|
||||||
|
Ta 3.32731 3.74082 2.62776 -1.283076 0.780111 0.884303
|
||||||
|
Ta 4.82978 6.12805 1.02771 1.04951 2.209193 2.462833
|
||||||
|
Ta 7.60239 4.46941 2.24663 1.036576 0.558243 2.859549
|
||||||
|
Ta 12.48993 4.97942 2.67215 -0.349711 -0.000505 0.40415
|
||||||
|
Ta 9.84709 6.20394 2.82647 -0.257749 1.429134 0.922074
|
||||||
|
Ta 10.38504 5.10677 0.57401 -0.209053 1.4898 -1.696587
|
||||||
|
Ta 2.12734 8.88431 2.41071 -0.896766 0.496609 1.485094
|
||||||
|
Ta 4.37717 9.21766 1.21522 -0.870196 -1.493612 0.07125
|
||||||
|
Ta 7.07182 9.00281 1.02655 0.183737 -1.129029 -0.559981
|
||||||
|
Ta 7.71788 6.33342 0.33272 -0.30082 1.581148 -1.075768
|
||||||
|
Ta 12.44465 6.65378 0.30277 0.556355 -0.191302 -1.493292
|
||||||
|
Ta 12.09046 8.23945 2.26765 -0.509885 1.361164 -0.650694
|
||||||
|
Ta 9.81566 8.34073 0.27729 0.6859 1.115843 0.637478
|
||||||
|
Ta 0.91684 11.16462 0.54206 0.073874 -1.819993 0.221407
|
||||||
|
Ta 5.69432 11.50075 1.29392 1.279331 1.42035 2.206812
|
||||||
|
Ta 10.71239 11.30092 1.18755 -0.759539 -2.842687 -0.44627
|
||||||
|
Ta 0.12647 0.57355 5.6744 1.485357 -0.339908 0.72473
|
||||||
|
Ta 2.40387 1.53268 4.75274 0.971096 -0.38073 0.869134
|
||||||
|
Ta 6.4354 2.09058 4.44464 1.8115 0.323829 -0.954613
|
||||||
|
Ta 10.29448 1.87908 6.14933 -0.973544 0.673823 0.524211
|
||||||
|
Ta 12.13409 2.64826 3.96133 1.041975 -0.146906 -0.101053
|
||||||
|
Ta 1.89139 4.2711 5.14514 -1.126257 1.765095 -1.172303
|
||||||
|
Ta 4.29285 3.26764 5.49838 1.359585 0.954058 -0.894642
|
||||||
|
Ta 6.22054 4.99782 4.76901 -0.57103 0.193676 0.659475
|
||||||
|
Ta 8.73015 5.75307 5.41647 0.977001 1.137808 0.707847
|
||||||
|
Ta 9.46292 3.6411 4.00924 0.208171 -0.619736 1.487252
|
||||||
|
Ta 11.80799 5.28602 5.31887 -1.14111 -1.708079 1.708749
|
||||||
|
Ta 1.42351 7.04153 5.51044 0.442962 1.999421 -1.932131
|
||||||
|
Ta 3.99608 6.77694 4.00068 0.020115 -0.082585 -0.562723
|
||||||
|
Ta 3.50684 9.23442 5.21977 0.277684 0.652346 0.809939
|
||||||
|
Ta 6.82787 7.1376 3.15953 0.461297 -1.023286 -0.200358
|
||||||
|
Ta 9.15017 9.16521 3.22539 0.975528 -0.406877 -2.361923
|
||||||
|
Ta 9.03229 9.22399 5.76536 -0.96211 0.660671 1.97306
|
||||||
|
Ta 11.42908 7.93297 4.71336 -1.075725 2.179405 -1.299081
|
||||||
|
Ta 0.05087 11.06881 3.63544 0.18806 -0.894103 -2.497085
|
||||||
|
Ta 0.61823 10.14934 5.99785 0.964288 -1.323025 0.615744
|
||||||
|
Ta 2.87244 11.55729 3.56061 -0.950735 -1.383789 -0.752604
|
||||||
|
Ta 6.21349 9.52465 3.78915 -1.000365 1.509307 0.554842
|
||||||
|
Ta 5.15602 12.31549 4.62675 0.565237 -0.704465 1.119632
|
||||||
|
Ta 8.08827 11.62648 3.35101 -0.339071 0.461047 0.284645
|
||||||
|
Ta 10.68985 11.76775 5.34052 -2.452377 -2.887406 0.054989
|
||||||
|
Ta 0.14268 2.96019 7.28952 -1.17741 0.302926 -1.013001
|
||||||
|
Ta 1.79625 1.2317 8.73242 1.145361 -3.820996 -0.45811
|
||||||
|
Ta 5.07039 1.39926 7.46358 -0.781338 0.724617 -1.541559
|
||||||
|
Ta 7.57216 0.49788 6.56353 0.962384 0.05587 -0.04513
|
||||||
|
Ta 9.27827 2.61852 8.92732 0.176007 -0.879678 -0.926458
|
||||||
|
Ta 6.54771 2.47044 9.38651 2.190569 0.166399 1.077573
|
||||||
|
Ta 2.76284 3.40149 7.77645 3.137421 -0.183358 -0.704336
|
||||||
|
Ta 1.46964 5.59388 7.81661 -3.887251 -0.228325 -0.342894
|
||||||
|
Ta 5.28247 4.64737 8.03918 0.338155 -1.923057 0.116762
|
||||||
|
Ta 7.44449 3.18893 6.73322 1.141594 1.207491 -0.292546
|
||||||
|
Ta 11.12935 5.21434 8.64857 -1.612825 -2.999306 -1.714386
|
||||||
|
Ta 1.54461 8.15093 8.61321 0.347763 2.086893 -0.257285
|
||||||
|
Ta 3.74639 6.51293 6.87702 0.959722 -0.501443 -1.452222
|
||||||
|
Ta 6.16432 8.04946 6.35417 0.023322 -2.311879 -2.364886
|
||||||
|
Ta 4.17774 8.81779 8.33178 -1.45671 1.390508 1.192928
|
||||||
|
Ta 8.79674 7.34098 7.76356 0.744674 0.017978 0.615727
|
||||||
|
Ta 6.3995 6.81915 8.95492 -2.56268 0.245528 -0.18037
|
||||||
|
Ta 11.65865 7.47829 7.15549 -0.141642 0.63044 2.199066
|
||||||
|
Ta 10.36878 9.3845 9.0403 -0.66872 0.230975 -0.20666
|
||||||
|
Ta 3.44367 12.01539 7.00233 -1.966426 -2.282219 -0.555493
|
||||||
|
Ta 6.18022 10.72879 6.38769 -0.159595 0.636574 0.422497
|
||||||
|
Ta 6.60979 9.53788 8.62428 1.893523 1.309962 1.811685
|
||||||
|
Ta 7.82809 11.91798 9.44419 -1.75495 0.501787 1.526707
|
||||||
|
Ta 9.83162 12.15132 7.88212 0.675577 0.0338 -0.256919
|
||||||
|
Ta 12.33473 11.37557 8.23941 1.476837 0.086277 1.652827
|
||||||
|
Ta 1.26867 0.5664 11.43089 0.552369 0.109749 -1.014297
|
||||||
|
Ta 4.11323 2.51574 10.31659 -0.216484 0.602173 -0.337403
|
||||||
|
Ta 6.1981 1.3171 12.07577 -0.840924 -1.268238 -1.122831
|
||||||
|
Ta 8.93316 0.96241 11.49866 0.200771 0.591493 -0.447815
|
||||||
|
Ta 11.51202 0.95161 12.55636 0.023759 0.436473 0.983974
|
||||||
|
Ta 11.74771 1.34839 9.48403 -0.672837 0.114932 -0.4313
|
||||||
|
Ta 0.37088 6.14613 10.23785 1.469982 0.175809 2.274858
|
||||||
|
Ta 1.53343 3.45239 10.16056 -2.401632 0.95373 1.427778
|
||||||
|
Ta 2.97984 4.88656 12.27482 -1.163376 -0.933805 -0.832442
|
||||||
|
Ta 3.23113 5.88226 9.89191 1.644345 0.515055 -2.001086
|
||||||
|
Ta 5.83202 4.76093 11.09154 -1.265112 -0.209543 -0.313576
|
||||||
|
Ta 8.18149 3.7694 12.32031 -0.908072 -2.871898 -1.645014
|
||||||
|
Ta 8.28389 5.18304 9.86813 1.06209 -0.729605 -0.590042
|
||||||
|
Ta 10.60165 3.38032 11.14631 2.294652 0.864636 -1.210164
|
||||||
|
Ta 2.16602 8.04842 12.06324 1.617599 0.103075 -0.814791
|
||||||
|
Ta 5.19763 7.5131 11.34985 -0.346409 1.752742 -0.487937
|
||||||
|
Ta 7.92875 8.24785 10.61624 0.728867 1.077493 1.692555
|
||||||
|
Ta 10.42049 6.95313 10.57826 -0.286476 0.160363 0.370268
|
||||||
|
Ta 12.38682 9.14199 11.43376 -0.594871 0.767297 -0.960584
|
||||||
|
Ta 2.2479 10.73902 9.80504 -0.028268 0.335889 0.421595
|
||||||
|
Ta 4.91854 12.45236 9.55661 -0.382663 -1.868957 -0.192626
|
||||||
|
Ta 3.60604 12.29562 12.33442 -0.6243 -0.490257 0.799831
|
||||||
|
Ta 5.45536 10.4337 11.30531 0.355343 -0.806764 -0.469902
|
||||||
|
Ta 8.0691 11.11452 12.46882 0.894574 0.749785 -0.70888
|
||||||
|
Ta 10.68626 11.50854 10.77779 0.440455 -1.251201 0.450872
|
||||||
250
examples/PACKAGES/pod/Ta/XYZ/Surface.xyz
Normal file
250
examples/PACKAGES/pod/Ta/XYZ/Surface.xyz
Normal file
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24
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|
Lattice = "4.69519013405 0.0 0.0 0.0 3.32 0.0 0.0 0.0 53.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.911828 stress="-9651.84 0.0 0.0 0.0 -7622.87 0.0 0.0 0.0 -272.58"
|
||||||
|
Ta 2.34759 1.66 0.09121 0.0 0.0 0.001057
|
||||||
|
Ta 0.0 0.0 0.09121 0.0 0.0 0.001057
|
||||||
|
Ta 0.0 1.66 2.3361 0.0 0.0 0.000335
|
||||||
|
Ta 2.34759 0.0 2.3361 0.0 0.0 0.000335
|
||||||
|
Ta 2.34759 1.66 4.68536 0.0 0.0 0.000274
|
||||||
|
Ta 0.0 0.0 4.68536 0.0 0.0 0.000274
|
||||||
|
Ta 0.0 1.66 7.03392 0.0 0.0 0.000349
|
||||||
|
Ta 2.34759 0.0 7.03392 0.0 0.0 0.000349
|
||||||
|
Ta 2.34759 1.66 9.38594 0.0 0.0 -0.000481
|
||||||
|
Ta 0.0 0.0 9.38594 0.0 0.0 -0.000481
|
||||||
|
Ta 0.0 1.66 11.73648 0.0 0.0 -0.000487
|
||||||
|
Ta 2.34759 0.0 11.73648 0.0 0.0 -0.000487
|
||||||
|
Ta 2.34759 1.66 14.08712 0.0 0.0 0.000487
|
||||||
|
Ta 0.0 0.0 14.08712 0.0 0.0 0.000487
|
||||||
|
Ta 0.0 1.66 16.43764 0.0 0.0 0.000481
|
||||||
|
Ta 2.34759 0.0 16.43764 0.0 0.0 0.000481
|
||||||
|
Ta 2.34759 1.66 18.78966 0.0 0.0 -0.000349
|
||||||
|
Ta 0.0 0.0 18.78966 0.0 0.0 -0.000349
|
||||||
|
Ta 0.0 1.66 21.13823 0.0 0.0 -0.000274
|
||||||
|
Ta 2.34759 0.0 21.13823 0.0 0.0 -0.000274
|
||||||
|
Ta 2.34759 1.66 23.48739 0.0 0.0 -0.000335
|
||||||
|
Ta 0.0 0.0 23.48739 0.0 0.0 -0.000335
|
||||||
|
Ta 0.0 1.66 25.73229 0.0 0.0 -0.001057
|
||||||
|
Ta 2.34759 0.0 25.73229 0.0 0.0 -0.001057
|
||||||
|
48
|
||||||
|
Lattice = "6.64001325846 0.0 0.0 0.0 6.64001325846 0.0 0.0 0.0 39.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.359452 stress="-6438.73 0.0 0.0 0.0 -6438.73 0.0 0.0 0.0 -286.5"
|
||||||
|
Ta 1.66001 1.66 1.62137 0.0 0.0 -3e-05
|
||||||
|
Ta 0.0 0.0 0.17247 0.0 0.0 0.00038
|
||||||
|
Ta 1.66001 1.66 4.98756 0.0 0.0 0.000833
|
||||||
|
Ta 0.0 0.0 3.27999 0.0 0.0 0.000359
|
||||||
|
Ta 1.66001 1.66 8.28844 0.0 0.0 0.00041
|
||||||
|
Ta 0.0 0.0 6.62582 0.0 0.0 6.6e-05
|
||||||
|
Ta 1.66001 1.66 11.63419 0.0 0.0 -6.6e-05
|
||||||
|
Ta 0.0 0.0 9.97156 0.0 0.0 -0.00041
|
||||||
|
Ta 1.66001 1.66 14.98001 0.0 0.0 -0.000359
|
||||||
|
Ta 0.0 0.0 13.27244 0.0 0.0 -0.000833
|
||||||
|
Ta 1.66001 1.66 18.08753 0.0 0.0 -0.00038
|
||||||
|
Ta 0.0 0.0 16.63864 0.0 0.0 3e-05
|
||||||
|
Ta 1.66001 4.98001 1.62137 0.0 0.0 -3e-05
|
||||||
|
Ta 0.0 3.32001 0.17247 0.0 0.0 0.00038
|
||||||
|
Ta 1.66001 4.98001 4.98756 0.0 0.0 0.000833
|
||||||
|
Ta 0.0 3.32001 3.27999 0.0 0.0 0.000359
|
||||||
|
Ta 1.66001 4.98001 8.28844 0.0 0.0 0.00041
|
||||||
|
Ta 0.0 3.32001 6.62582 0.0 0.0 6.6e-05
|
||||||
|
Ta 1.66001 4.98001 11.63419 0.0 0.0 -6.6e-05
|
||||||
|
Ta 0.0 3.32001 9.97156 0.0 0.0 -0.00041
|
||||||
|
Ta 1.66001 4.98001 14.98001 0.0 0.0 -0.000359
|
||||||
|
Ta 0.0 3.32001 13.27244 0.0 0.0 -0.000833
|
||||||
|
Ta 1.66001 4.98001 18.08753 0.0 0.0 -0.00038
|
||||||
|
Ta 0.0 3.32001 16.63864 0.0 0.0 3e-05
|
||||||
|
Ta 4.98002 1.66 1.62137 0.0 0.0 -3e-05
|
||||||
|
Ta 3.32001 0.0 0.17247 0.0 0.0 0.00038
|
||||||
|
Ta 4.98002 1.66 4.98756 0.0 0.0 0.000833
|
||||||
|
Ta 3.32001 0.0 3.27999 0.0 0.0 0.000359
|
||||||
|
Ta 4.98002 1.66 8.28844 0.0 0.0 0.00041
|
||||||
|
Ta 3.32001 0.0 6.62582 0.0 0.0 6.6e-05
|
||||||
|
Ta 4.98002 1.66 11.63419 0.0 0.0 -6.6e-05
|
||||||
|
Ta 3.32001 0.0 9.97156 0.0 0.0 -0.00041
|
||||||
|
Ta 4.98002 1.66 14.98001 0.0 0.0 -0.000359
|
||||||
|
Ta 3.32001 0.0 13.27244 0.0 0.0 -0.000833
|
||||||
|
Ta 4.98002 1.66 18.08753 0.0 0.0 -0.00038
|
||||||
|
Ta 3.32001 0.0 16.63864 0.0 0.0 3e-05
|
||||||
|
Ta 4.98002 4.98001 1.62137 0.0 0.0 -3e-05
|
||||||
|
Ta 3.32001 3.32001 0.17247 0.0 0.0 0.00038
|
||||||
|
Ta 4.98002 4.98001 4.98756 0.0 0.0 0.000833
|
||||||
|
Ta 3.32001 3.32001 3.27999 0.0 0.0 0.000359
|
||||||
|
Ta 4.98002 4.98001 8.28844 0.0 0.0 0.00041
|
||||||
|
Ta 3.32001 3.32001 6.62582 0.0 0.0 6.6e-05
|
||||||
|
Ta 4.98002 4.98001 11.63419 0.0 0.0 -6.6e-05
|
||||||
|
Ta 3.32001 3.32001 9.97156 0.0 0.0 -0.00041
|
||||||
|
Ta 4.98002 4.98001 14.98001 0.0 0.0 -0.000359
|
||||||
|
Ta 3.32001 3.32001 13.27244 0.0 0.0 -0.000833
|
||||||
|
Ta 4.98002 4.98001 18.08753 0.0 0.0 -0.00038
|
||||||
|
Ta 3.32001 3.32001 16.63864 0.0 0.0 3e-05
|
||||||
|
40
|
||||||
|
Lattice = "4.69518993616 0.0 0.0 0.0 8.13231015027 0.0 0.0 0.0 36.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-459.216162 stress="-27041.87 0.0 0.0 0.0 -26744.41 19.599999999999998 0.0 19.599999999999998 -29530.539999999997"
|
||||||
|
Ta 2.34759 6.77692 0.9584 0.0 0.00104 0.266836
|
||||||
|
Ta 0.0 2.71077 0.9584 0.0 0.00104 0.266836
|
||||||
|
Ta 2.34759 4.06615 0.0 0.0 -0.000781 2.01398
|
||||||
|
Ta 2.34759 4.06615 2.8752 0.0 0.002127 -0.707743
|
||||||
|
Ta 0.0 5.42154 1.9168 0.0 -0.0035 -1.222398
|
||||||
|
Ta 2.34759 6.77692 3.83361 0.0 0.000551 -0.353108
|
||||||
|
Ta 0.0 0.0 0.0 0.0 -0.000781 2.01398
|
||||||
|
Ta 0.0 0.0 2.8752 0.0 0.002127 -0.707743
|
||||||
|
Ta 2.34759 1.35538 1.9168 0.0 -0.0035 -1.222398
|
||||||
|
Ta 0.0 2.71077 3.83361 0.0 0.000551 -0.353108
|
||||||
|
Ta 0.0 5.42154 4.79201 0.0 0.001693 -0.22097
|
||||||
|
Ta 2.34759 6.77692 6.70881 0.0 0.000422 -0.070866
|
||||||
|
Ta 2.34759 1.35538 4.79201 0.0 0.001693 -0.22097
|
||||||
|
Ta 0.0 2.71077 6.70881 0.0 0.000422 -0.070866
|
||||||
|
Ta 2.34759 4.06615 5.75041 0.0 -0.000841 0.251247
|
||||||
|
Ta 2.34759 4.06615 8.62561 0.0 -0.000554 0.023395
|
||||||
|
Ta 0.0 5.42154 7.66721 0.0 -0.000869 -0.03418
|
||||||
|
Ta 0.0 0.0 5.75041 0.0 -0.000841 0.251247
|
||||||
|
Ta 0.0 0.0 8.62561 0.0 -0.000554 0.023395
|
||||||
|
Ta 2.34759 1.35538 7.66721 0.0 -0.000869 -0.03418
|
||||||
|
Ta 0.0 5.42154 10.5424 0.0 0.000869 0.03418
|
||||||
|
Ta 2.34759 6.77692 9.58401 0.0 0.000554 -0.023395
|
||||||
|
Ta 2.34759 6.77692 12.4592 0.0 0.000841 -0.251247
|
||||||
|
Ta 2.34759 1.35538 10.5424 0.0 0.000869 0.03418
|
||||||
|
Ta 0.0 2.71077 9.58401 0.0 0.000554 -0.023395
|
||||||
|
Ta 0.0 2.71077 12.4592 0.0 0.000841 -0.251247
|
||||||
|
Ta 2.34759 4.06615 11.5008 0.0 -0.000422 0.070866
|
||||||
|
Ta 0.0 5.42154 13.4176 0.0 -0.001693 0.22097
|
||||||
|
Ta 0.0 0.0 11.5008 0.0 -0.000422 0.070866
|
||||||
|
Ta 2.34759 1.35538 13.4176 0.0 -0.001693 0.22097
|
||||||
|
Ta 2.34759 4.06615 14.376 0.0 -0.000551 0.353108
|
||||||
|
Ta 0.0 5.42154 16.2928 0.0 0.0035 1.222398
|
||||||
|
Ta 2.34759 6.77692 15.3344 0.0 -0.002127 0.707743
|
||||||
|
Ta 2.34759 6.77692 18.2096 0.0 0.000781 -2.01398
|
||||||
|
Ta 0.0 0.0 14.376 0.0 -0.000551 0.353108
|
||||||
|
Ta 2.34759 1.35538 16.2928 0.0 0.0035 1.222398
|
||||||
|
Ta 0.0 2.71077 15.3344 0.0 -0.002127 0.707743
|
||||||
|
Ta 0.0 2.71077 18.2096 0.0 0.000781 -2.01398
|
||||||
|
Ta 2.34759 4.06615 17.2512 0.0 -0.00104 -0.266836
|
||||||
|
Ta 0.0 0.0 17.2512 0.0 -0.00104 -0.266836
|
||||||
|
40
|
||||||
|
Lattice = "4.69518993616 0.0 0.0 0.0 8.13231015027 0.0 0.0 0.0 36.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-461.144076 stress="-6214.78 0.0 0.0 0.0 -6110.78 11.43 0.0 11.43 -124.44"
|
||||||
|
Ta 2.34759 6.77677 1.02996 0.0 4.9e-05 0.000956
|
||||||
|
Ta 0.0 2.71062 1.02996 0.0 4.9e-05 0.000956
|
||||||
|
Ta 2.34759 4.06617 0.30181 0.0 -0.000436 0.000304
|
||||||
|
Ta 2.34759 4.0661 2.9333 0.0 0.000405 -0.000621
|
||||||
|
Ta 0.0 5.42161 1.81457 0.0 -0.000256 -0.000454
|
||||||
|
Ta 2.34759 6.77673 3.82136 0.0 0.000483 0.001188
|
||||||
|
Ta 0.0 2e-05 0.30181 0.0 -0.000436 0.000304
|
||||||
|
Ta 0.0 8.13226 2.9333 0.0 0.000405 -0.000621
|
||||||
|
Ta 2.34759 1.35545 1.81457 0.0 -0.000256 -0.000454
|
||||||
|
Ta 0.0 2.71058 3.82136 0.0 0.000483 0.001188
|
||||||
|
Ta 0.0 5.42171 4.75865 0.0 -0.000286 3.9e-05
|
||||||
|
Ta 2.34759 6.77697 6.68474 0.0 0.000174 0.001115
|
||||||
|
Ta 2.34759 1.35555 4.75865 0.0 -0.000286 3.9e-05
|
||||||
|
Ta 0.0 2.71082 6.68474 0.0 0.000174 0.001115
|
||||||
|
Ta 2.34759 4.06631 5.76725 0.0 0.000154 -0.0006
|
||||||
|
Ta 2.34759 4.0661 8.64133 0.0 0.000311 0.000365
|
||||||
|
Ta 0.0 5.42175 7.66351 0.0 -0.000264 -0.00059
|
||||||
|
Ta 0.0 0.00016 5.76725 0.0 0.000154 -0.0006
|
||||||
|
Ta 0.0 -5e-05 8.64133 0.0 0.000311 0.000365
|
||||||
|
Ta 2.34759 1.35559 7.66351 0.0 -0.000264 -0.00059
|
||||||
|
Ta 0.0 5.42176 10.5454 0.0 -0.000164 0.000261
|
||||||
|
Ta 2.34759 6.77681 9.56856 0.0 0.000347 -0.001383
|
||||||
|
Ta 2.34759 6.77657 12.44226 0.0 0.000206 0.000791
|
||||||
|
Ta 2.34759 1.3556 10.5454 0.0 -0.000164 0.000261
|
||||||
|
Ta 0.0 2.71066 9.56856 0.0 0.000347 -0.001383
|
||||||
|
Ta 0.0 2.71042 12.44226 0.0 0.000206 0.000791
|
||||||
|
Ta 2.34759 4.06598 11.52478 0.0 0.000279 -0.00135
|
||||||
|
Ta 0.0 5.42175 13.45118 0.0 -0.000329 -0.001033
|
||||||
|
Ta 0.0 8.13214 11.52478 0.0 0.000279 -0.00135
|
||||||
|
Ta 2.34759 1.35559 13.45118 0.0 -0.000329 -0.001033
|
||||||
|
Ta 2.34759 4.06624 14.38799 0.0 0.000351 -0.000576
|
||||||
|
Ta 0.0 5.4218 16.39523 0.0 -0.000453 0.0004
|
||||||
|
Ta 2.34759 6.77687 15.2766 0.0 0.000189 0.001532
|
||||||
|
Ta 2.34759 6.77657 17.90814 0.0 -0.000603 -0.00011
|
||||||
|
Ta 0.0 9e-05 14.38799 0.0 0.000351 -0.000576
|
||||||
|
Ta 2.34759 1.35564 16.39523 0.0 -0.000453 0.0004
|
||||||
|
Ta 0.0 2.71072 15.2766 0.0 0.000189 0.001532
|
||||||
|
Ta 0.0 2.71042 17.90814 0.0 -0.000603 -0.00011
|
||||||
|
Ta 2.34759 4.06617 17.17945 0.0 -0.000157 -0.000235
|
||||||
|
Ta 0.0 2e-05 17.17945 0.0 -0.000157 -0.000235
|
||||||
|
24
|
||||||
|
Lattice = "4.69519013405 0.0 0.0 0.0 3.32 0.0 0.0 0.0 53.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.635146 stress="-21250.23 0.0 0.0 0.0 -20345.210000000003 0.0 0.0 0.0 -14676.96"
|
||||||
|
Ta 2.34759 1.66 0.0 0.0 0.0 0.48507
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.48507
|
||||||
|
Ta 0.0 1.66 2.34759 0.0 0.0 -0.412878
|
||||||
|
Ta 2.34759 0.0 2.34759 0.0 0.0 -0.412878
|
||||||
|
Ta 2.34759 1.66 4.69519 0.0 0.0 -0.096961
|
||||||
|
Ta 0.0 0.0 4.69519 0.0 0.0 -0.096961
|
||||||
|
Ta 0.0 1.66 7.04278 0.0 0.0 0.008179
|
||||||
|
Ta 2.34759 0.0 7.04278 0.0 0.0 0.008179
|
||||||
|
Ta 2.34759 1.66 9.39038 0.0 0.0 -0.003881
|
||||||
|
Ta 0.0 0.0 9.39038 0.0 0.0 -0.003881
|
||||||
|
Ta 0.0 1.66 11.738 0.0 0.0 0.002591
|
||||||
|
Ta 2.34759 0.0 11.738 0.0 0.0 0.002591
|
||||||
|
Ta 2.34759 1.66 14.0856 0.0 0.0 -0.002591
|
||||||
|
Ta 0.0 0.0 14.0856 0.0 0.0 -0.002591
|
||||||
|
Ta 0.0 1.66 16.4332 0.0 0.0 0.003881
|
||||||
|
Ta 2.34759 0.0 16.4332 0.0 0.0 0.003881
|
||||||
|
Ta 2.34759 1.66 18.7808 0.0 0.0 -0.008179
|
||||||
|
Ta 0.0 0.0 18.7808 0.0 0.0 -0.008179
|
||||||
|
Ta 0.0 1.66 21.1284 0.0 0.0 0.096961
|
||||||
|
Ta 2.34759 0.0 21.1284 0.0 0.0 0.096961
|
||||||
|
Ta 2.34759 1.66 23.4759 0.0 0.0 0.412878
|
||||||
|
Ta 0.0 0.0 23.4759 0.0 0.0 0.412878
|
||||||
|
Ta 0.0 1.66 25.8235 0.0 0.0 -0.48507
|
||||||
|
Ta 2.34759 0.0 25.8235 0.0 0.0 -0.48507
|
||||||
|
30
|
||||||
|
Lattice = "5.75040976524 0.0 0.0 0.0 4.69518993616 0.0 0.0 0.0 39.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.592525 stress="-9399.49 0.0 -208.25 0.0 -11819.32 0.0 -208.25 0.0 132.24"
|
||||||
|
Ta 0.9892 0.0 2.7203 0.001551 0.0 -0.000488
|
||||||
|
Ta 0.00727 2.34759 4.07239 0.001169 0.0 -0.000766
|
||||||
|
Ta 2.88247 2.34759 4.07239 0.001169 0.0 -0.000766
|
||||||
|
Ta 0.17997 0.0 0.18449 0.002466 0.0 -0.001108
|
||||||
|
Ta 3.05517 0.0 0.18449 0.002466 0.0 -0.001108
|
||||||
|
Ta 1.87083 2.34759 1.32776 -0.000874 0.0 -0.001517
|
||||||
|
Ta 4.74604 2.34759 1.32776 -0.000874 0.0 -0.001517
|
||||||
|
Ta 3.86441 0.0 2.7203 0.001551 0.0 -0.000488
|
||||||
|
Ta 0.94648 2.34759 6.77133 0.00042 0.0 -0.000294
|
||||||
|
Ta 0.00117 0.0 8.1367 0.000452 0.0 9.6e-05
|
||||||
|
Ta 2.87637 0.0 8.1367 0.000452 0.0 9.6e-05
|
||||||
|
Ta 1.91123 0.0 5.41489 0.001544 0.0 -5.7e-05
|
||||||
|
Ta 4.78644 0.0 5.41489 0.001544 0.0 -5.7e-05
|
||||||
|
Ta 3.82169 2.34759 6.77133 0.00042 0.0 -0.000294
|
||||||
|
Ta 0.95723 0.0 10.83871 -0.000452 0.0 -9.6e-05
|
||||||
|
Ta 0.01192 2.34759 12.20409 -0.00042 0.0 0.000294
|
||||||
|
Ta 2.88712 2.34759 12.20409 -0.00042 0.0 0.000294
|
||||||
|
Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0
|
||||||
|
Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0
|
||||||
|
Ta 3.83244 0.0 10.83871 -0.000452 0.0 -9.6e-05
|
||||||
|
Ta 0.95113 2.34759 14.90296 -0.001169 0.0 0.000766
|
||||||
|
Ta 5.71961 0.0 16.25507 -0.001551 0.0 0.000488
|
||||||
|
Ta 2.8444 0.0 16.25507 -0.001551 0.0 0.000488
|
||||||
|
Ta 1.96277 2.34759 17.64762 0.000874 0.0 0.001517
|
||||||
|
Ta 4.83798 2.34759 17.64762 0.000874 0.0 0.001517
|
||||||
|
Ta 1.92237 0.0 13.56045 -0.001544 0.0 5.7e-05
|
||||||
|
Ta 4.79758 0.0 13.56045 -0.001544 0.0 5.7e-05
|
||||||
|
Ta 3.82634 2.34759 14.90296 -0.001169 0.0 0.000766
|
||||||
|
Ta 0.77843 0.0 18.79091 -0.002466 0.0 0.001108
|
||||||
|
Ta 3.65364 0.0 18.79091 -0.002466 0.0 0.001108
|
||||||
|
30
|
||||||
|
Lattice = "5.75040976524 0.0 0.0 0.0 4.69518993616 0.0 0.0 0.0 39.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.744506 stress="-26530.08 0.0 -2915.02 0.0 -25603.77 0.0 -2915.02 0.0 -21262.54"
|
||||||
|
Ta 0.9584 0.0 2.71077 0.048753 0.0 -0.789488
|
||||||
|
Ta 0.0 2.34759 4.06615 0.000543 0.0 0.103698
|
||||||
|
Ta 2.8752 2.34759 4.06615 0.000543 0.0 0.103698
|
||||||
|
Ta 0.0 0.0 0.0 0.302653 0.0 1.1858
|
||||||
|
Ta 2.8752 0.0 0.0 0.302653 0.0 1.1858
|
||||||
|
Ta 1.9168 2.34759 1.35538 -0.326078 0.0 -0.402735
|
||||||
|
Ta 4.79201 2.34759 1.35538 -0.326078 0.0 -0.402735
|
||||||
|
Ta 3.83361 0.0 2.71077 0.048753 0.0 -0.789488
|
||||||
|
Ta 0.9584 2.34759 6.77692 -0.058605 0.0 -0.050501
|
||||||
|
Ta 0.0 0.0 8.13231 0.022525 0.0 0.111412
|
||||||
|
Ta 2.8752 0.0 8.13231 0.022525 0.0 0.111412
|
||||||
|
Ta 1.9168 0.0 5.42154 0.017191 0.0 -0.139574
|
||||||
|
Ta 4.79201 0.0 5.42154 0.017191 0.0 -0.139574
|
||||||
|
Ta 3.83361 2.34759 6.77692 -0.058605 0.0 -0.050501
|
||||||
|
Ta 0.9584 0.0 10.8431 -0.022525 0.0 -0.111412
|
||||||
|
Ta 0.0 2.34759 12.1985 0.058605 0.0 0.050501
|
||||||
|
Ta 2.8752 2.34759 12.1985 0.058605 0.0 0.050501
|
||||||
|
Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0
|
||||||
|
Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0
|
||||||
|
Ta 3.83361 0.0 10.8431 -0.022525 0.0 -0.111412
|
||||||
|
Ta 0.9584 2.34759 14.9092 -0.000543 0.0 -0.103698
|
||||||
|
Ta 0.0 0.0 16.2646 -0.048753 0.0 0.789488
|
||||||
|
Ta 2.8752 0.0 16.2646 -0.048753 0.0 0.789488
|
||||||
|
Ta 1.9168 2.34759 17.62 0.326078 0.0 0.402735
|
||||||
|
Ta 4.79201 2.34759 17.62 0.326078 0.0 0.402735
|
||||||
|
Ta 1.9168 0.0 13.5538 -0.017191 0.0 0.139574
|
||||||
|
Ta 4.79201 0.0 13.5538 -0.017191 0.0 0.139574
|
||||||
|
Ta 3.83361 2.34759 14.9092 -0.000543 0.0 -0.103698
|
||||||
|
Ta 0.9584 0.0 18.9754 -0.302653 0.0 -1.1858
|
||||||
|
Ta 3.83361 0.0 18.9754 -0.302653 0.0 -1.1858
|
||||||
300
examples/PACKAGES/pod/Ta/XYZ/Volume_A15.xyz
Normal file
300
examples/PACKAGES/pod/Ta/XYZ/Volume_A15.xyz
Normal file
@ -0,0 +1,300 @@
|
|||||||
|
8
|
||||||
|
Lattice = "6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.990732 stress="-312387.88 0.0 -0.0 0.0 -312387.88 0.0 -0.0 0.0 -312387.88"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.35 3.35 3.35 0.0 0.0 0.0
|
||||||
|
Ta 1.675 3.35 0.0 0.0 0.0 0.0
|
||||||
|
Ta 5.025 3.35 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.675 3.35 0.0 0.0 0.0
|
||||||
|
Ta 0.0 5.025 3.35 0.0 0.0 0.0
|
||||||
|
Ta 3.35 0.0 1.675 0.0 0.0 0.0
|
||||||
|
Ta 3.35 0.0 5.025 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "4.6 0.0 0.0 0.0 4.6 0.0 0.0 0.0 4.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.957807 stress="1835613.98 0.0 -0.0 0.0 1835613.98 0.0 -0.0 0.0 1835613.98"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.3 2.3 2.3 0.0 0.0 0.0
|
||||||
|
Ta 1.15 2.3 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.45 2.3 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.15 2.3 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.45 2.3 0.0 0.0 0.0
|
||||||
|
Ta 2.3 0.0 1.15 0.0 0.0 0.0
|
||||||
|
Ta 2.3 0.0 3.45 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-94.145745 stress="145354.31 0.0 0.0 0.0 145354.31 -0.0 0.0 -0.0 145354.31"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.6 2.6 2.6 0.0 0.0 0.0
|
||||||
|
Ta 1.3 2.6 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.9 2.6 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.3 2.6 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.9 2.6 0.0 0.0 0.0
|
||||||
|
Ta 2.6 0.0 1.3 0.0 0.0 0.0
|
||||||
|
Ta 2.6 0.0 3.9 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-94.554682 stress="18038.98 0.0 -0.0 0.0 18038.98 -0.0 -0.0 -0.0 18038.98"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.65 2.65 2.65 0.0 0.0 0.0
|
||||||
|
Ta 1.325 2.65 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.975 2.65 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.325 2.65 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.975 2.65 0.0 0.0 0.0
|
||||||
|
Ta 2.65 0.0 1.325 0.0 0.0 0.0
|
||||||
|
Ta 2.65 0.0 3.975 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "4.7 0.0 0.0 0.0 4.7 0.0 0.0 0.0 4.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.438363 stress="1385239.49 0.0 0.0 0.0 1385239.49 0.0 0.0 0.0 1385239.49"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.35 2.35 2.35 0.0 0.0 0.0
|
||||||
|
Ta 1.175 2.35 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.525 2.35 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.175 2.35 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.525 2.35 0.0 0.0 0.0
|
||||||
|
Ta 2.35 0.0 1.175 0.0 0.0 0.0
|
||||||
|
Ta 2.35 0.0 3.525 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.627817 stress="-324717.99 0.0 0.0 0.0 -324717.99 0.0 0.0 0.0 -324717.99"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.3 3.3 3.3 0.0 0.0 0.0
|
||||||
|
Ta 1.65 3.3 0.0 0.0 0.0 0.0
|
||||||
|
Ta 4.95 3.3 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.65 3.3 0.0 0.0 0.0
|
||||||
|
Ta 0.0 4.95 3.3 0.0 0.0 0.0
|
||||||
|
Ta 3.3 0.0 1.65 0.0 0.0 0.0
|
||||||
|
Ta 3.3 0.0 4.95 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-82.604907 stress="-350351.07 0.0 0.0 0.0 -350351.07 0.0 0.0 0.0 -350351.07"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.05 3.05 3.05 0.0 0.0 0.0
|
||||||
|
Ta 1.525 3.05 0.0 0.0 0.0 0.0
|
||||||
|
Ta 4.575 3.05 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.525 3.05 0.0 0.0 0.0
|
||||||
|
Ta 0.0 4.575 3.05 0.0 0.0 0.0
|
||||||
|
Ta 3.05 0.0 1.525 0.0 0.0 0.0
|
||||||
|
Ta 3.05 0.0 4.575 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=14.89048 stress="8403695.620000001 0.0 0.0 0.0 8403695.620000001 0.0 0.0 0.0 8403695.620000001"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.0 2.0 2.0 0.0 0.0 0.0
|
||||||
|
Ta 1.0 2.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.0 2.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.0 2.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.0 2.0 0.0 0.0 0.0
|
||||||
|
Ta 2.0 0.0 1.0 0.0 0.0 0.0
|
||||||
|
Ta 2.0 0.0 3.0 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-94.367599 stress="-83756.66 -0.0 0.0 -0.0 -83756.66 -0.0 0.0 -0.0 -83756.66"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.7 2.7 2.7 0.0 0.0 0.0
|
||||||
|
Ta 1.35 2.7 0.0 0.0 0.0 0.0
|
||||||
|
Ta 4.05 2.7 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.35 2.7 0.0 0.0 0.0
|
||||||
|
Ta 0.0 4.05 2.7 0.0 0.0 0.0
|
||||||
|
Ta 2.7 0.0 1.35 0.0 0.0 0.0
|
||||||
|
Ta 2.7 0.0 4.05 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.248227 stress="-305522.26 0.0 0.0 0.0 -305522.26 -0.0 0.0 -0.0 -305522.26"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.9 2.9 2.9 0.0 0.0 0.0
|
||||||
|
Ta 1.45 2.9 0.0 0.0 0.0 0.0
|
||||||
|
Ta 4.35 2.9 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.45 2.9 0.0 0.0 0.0
|
||||||
|
Ta 0.0 4.35 2.9 0.0 0.0 0.0
|
||||||
|
Ta 2.9 0.0 1.45 0.0 0.0 0.0
|
||||||
|
Ta 2.9 0.0 4.35 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.211997 stress="-328516.14999999997 -0.0 0.0 -0.0 -328516.14999999997 0.0 0.0 0.0 -328516.14999999997"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.95 2.95 2.95 0.0 0.0 0.0
|
||||||
|
Ta 1.475 2.95 0.0 0.0 0.0 0.0
|
||||||
|
Ta 4.425 2.95 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.475 2.95 0.0 0.0 0.0
|
||||||
|
Ta 0.0 4.425 2.95 0.0 0.0 0.0
|
||||||
|
Ta 2.95 0.0 1.475 0.0 0.0 0.0
|
||||||
|
Ta 2.95 0.0 4.425 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-93.66897 stress="-164011.68000000002 -0.0 0.0 -0.0 -164011.68000000002 0.0 0.0 0.0 -164011.68000000002"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.75 2.75 2.75 0.0 0.0 0.0
|
||||||
|
Ta 1.375 2.75 0.0 0.0 0.0 0.0
|
||||||
|
Ta 4.125 2.75 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.375 2.75 0.0 0.0 0.0
|
||||||
|
Ta 0.0 4.125 2.75 0.0 0.0 0.0
|
||||||
|
Ta 2.75 0.0 1.375 0.0 0.0 0.0
|
||||||
|
Ta 2.75 0.0 4.125 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "4.1 0.0 0.0 0.0 4.1 0.0 0.0 0.0 4.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.989166 stress="6580211.09 0.0 0.0 0.0 6580211.09 0.0 0.0 0.0 6580211.09"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.05 2.05 2.05 0.0 0.0 0.0
|
||||||
|
Ta 1.025 2.05 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.075 2.05 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.025 2.05 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.075 2.05 0.0 0.0 0.0
|
||||||
|
Ta 2.05 0.0 1.025 0.0 0.0 0.0
|
||||||
|
Ta 2.05 0.0 3.075 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.982834 stress="-342905.56 0.0 -0.0 0.0 -342905.56 -0.0 -0.0 -0.0 -342905.56"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.0 3.0 3.0 0.0 0.0 0.0
|
||||||
|
Ta 1.5 3.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 4.5 3.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.5 3.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 4.5 3.0 0.0 0.0 0.0
|
||||||
|
Ta 3.0 0.0 1.5 0.0 0.0 0.0
|
||||||
|
Ta 3.0 0.0 4.5 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-92.536373 stress="-225855.3 0.0 -0.0 0.0 -225855.3 0.0 -0.0 0.0 -225855.3"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.8 2.8 2.8 0.0 0.0 0.0
|
||||||
|
Ta 1.4 2.8 0.0 0.0 0.0 0.0
|
||||||
|
Ta 4.2 2.8 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.4 2.8 0.0 0.0 0.0
|
||||||
|
Ta 0.0 4.2 2.8 0.0 0.0 0.0
|
||||||
|
Ta 2.8 0.0 1.4 0.0 0.0 0.0
|
||||||
|
Ta 2.8 0.0 4.2 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "4.2 0.0 0.0 0.0 4.2 0.0 0.0 0.0 4.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.77612 stress="5138714.33 -0.0 -0.0 -0.0 5138714.33 0.0 -0.0 0.0 5138714.33"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.1 2.1 2.1 0.0 0.0 0.0
|
||||||
|
Ta 1.05 2.1 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.15 2.1 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.05 2.1 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.15 2.1 0.0 0.0 0.0
|
||||||
|
Ta 2.1 0.0 1.05 0.0 0.0 0.0
|
||||||
|
Ta 2.1 0.0 3.15 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.544107 stress="-349968.45 0.0 0.0 0.0 -349968.45 0.0 0.0 0.0 -349968.45"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.15 3.15 3.15 0.0 0.0 0.0
|
||||||
|
Ta 1.575 3.15 0.0 0.0 0.0 0.0
|
||||||
|
Ta 4.725 3.15 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.575 3.15 0.0 0.0 0.0
|
||||||
|
Ta 0.0 4.725 3.15 0.0 0.0 0.0
|
||||||
|
Ta 3.15 0.0 1.575 0.0 0.0 0.0
|
||||||
|
Ta 3.15 0.0 4.725 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.114217 stress="-352410.12 0.0 0.0 0.0 -352410.12 0.0 0.0 0.0 -352410.12"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.1 3.1 3.1 0.0 0.0 0.0
|
||||||
|
Ta 1.55 3.1 0.0 0.0 0.0 0.0
|
||||||
|
Ta 4.65 3.1 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.55 3.1 0.0 0.0 0.0
|
||||||
|
Ta 0.0 4.65 3.1 0.0 0.0 0.0
|
||||||
|
Ta 3.1 0.0 1.55 0.0 0.0 0.0
|
||||||
|
Ta 3.1 0.0 4.65 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "4.3 0.0 0.0 0.0 4.3 0.0 0.0 0.0 4.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-42.143041 stress="4001608.1 -0.0 -0.0 -0.0 4001608.1 -0.0 -0.0 -0.0 4001608.1"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.15 2.15 2.15 0.0 0.0 0.0
|
||||||
|
Ta 1.075 2.15 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.225 2.15 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.075 2.15 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.225 2.15 0.0 0.0 0.0
|
||||||
|
Ta 2.15 0.0 1.075 0.0 0.0 0.0
|
||||||
|
Ta 2.15 0.0 3.225 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.040671 stress="-272236.58 -0.0 0.0 -0.0 -272236.58 -0.0 0.0 -0.0 -272236.58"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.85 2.85 2.85 0.0 0.0 0.0
|
||||||
|
Ta 1.425 2.85 0.0 0.0 0.0 0.0
|
||||||
|
Ta 4.275 2.85 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.425 2.85 0.0 0.0 0.0
|
||||||
|
Ta 0.0 4.275 2.85 0.0 0.0 0.0
|
||||||
|
Ta 2.85 0.0 1.425 0.0 0.0 0.0
|
||||||
|
Ta 2.85 0.0 4.275 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.499231 stress="1025744.96 -0.0 -0.0 -0.0 1025744.96 -0.0 -0.0 -0.0 1025744.96"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.4 2.4 2.4 0.0 0.0 0.0
|
||||||
|
Ta 1.2 2.4 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.6 2.4 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.2 2.4 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.6 2.4 0.0 0.0 0.0
|
||||||
|
Ta 2.4 0.0 1.2 0.0 0.0 0.0
|
||||||
|
Ta 2.4 0.0 3.6 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.825173 stress="-284789.87 -0.0 -0.0 -0.0 -284789.87 -0.0 -0.0 -0.0 -284789.87"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.45 3.45 3.45 0.0 0.0 0.0
|
||||||
|
Ta 1.725 3.45 0.0 0.0 0.0 0.0
|
||||||
|
Ta 5.175 3.45 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.725 3.45 0.0 0.0 0.0
|
||||||
|
Ta 0.0 5.175 3.45 0.0 0.0 0.0
|
||||||
|
Ta 3.45 0.0 1.725 0.0 0.0 0.0
|
||||||
|
Ta 3.45 0.0 5.175 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.156873 stress="496748.23 -0.0 0.0 -0.0 496748.23 0.0 0.0 0.0 496748.23"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.5 2.5 2.5 0.0 0.0 0.0
|
||||||
|
Ta 1.25 2.5 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.75 2.5 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.25 2.5 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.75 2.5 0.0 0.0 0.0
|
||||||
|
Ta 2.5 0.0 1.25 0.0 0.0 0.0
|
||||||
|
Ta 2.5 0.0 3.75 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "4.4 0.0 0.0 0.0 4.4 0.0 0.0 0.0 4.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.658744 stress="3103602.33 0.0 -0.0 0.0 3103602.33 -0.0 -0.0 -0.0 3103602.33"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.2 2.2 2.2 0.0 0.0 0.0
|
||||||
|
Ta 1.1 2.2 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.3 2.2 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.1 2.2 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.3 2.2 0.0 0.0 0.0
|
||||||
|
Ta 2.2 0.0 1.1 0.0 0.0 0.0
|
||||||
|
Ta 2.2 0.0 3.3 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.277255 stress="-335267.83999999997 -0.0 -0.0 -0.0 -335267.83999999997 -0.0 -0.0 -0.0 -335267.83999999997"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.25 3.25 3.25 0.0 0.0 0.0
|
||||||
|
Ta 1.625 3.25 0.0 0.0 0.0 0.0
|
||||||
|
Ta 4.875 3.25 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.625 3.25 0.0 0.0 0.0
|
||||||
|
Ta 0.0 4.875 3.25 0.0 0.0 0.0
|
||||||
|
Ta 3.25 0.0 1.625 0.0 0.0 0.0
|
||||||
|
Ta 3.25 0.0 4.875 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.923334 stress="-344004.72000000003 -0.0 -0.0 -0.0 -344004.72000000003 -0.0 -0.0 -0.0 -344004.72000000003"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.2 3.2 3.2 0.0 0.0 0.0
|
||||||
|
Ta 1.6 3.2 0.0 0.0 0.0 0.0
|
||||||
|
Ta 4.8 3.2 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.6 3.2 0.0 0.0 0.0
|
||||||
|
Ta 0.0 4.8 3.2 0.0 0.0 0.0
|
||||||
|
Ta 3.2 0.0 1.6 0.0 0.0 0.0
|
||||||
|
Ta 3.2 0.0 4.8 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "4.5 0.0 0.0 0.0 4.5 0.0 0.0 0.0 4.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.798066 stress="2398125.0500000003 0.0 0.0 0.0 2398125.0500000003 0.0 0.0 0.0 2398125.0500000003"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.25 2.25 2.25 0.0 0.0 0.0
|
||||||
|
Ta 1.125 2.25 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.375 2.25 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.125 2.25 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.375 2.25 0.0 0.0 0.0
|
||||||
|
Ta 2.25 0.0 1.125 0.0 0.0 0.0
|
||||||
|
Ta 2.25 0.0 3.375 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-93.048342 stress="302698.75 0.0 -0.0 0.0 302698.75 -0.0 -0.0 -0.0 302698.75"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.55 2.55 2.55 0.0 0.0 0.0
|
||||||
|
Ta 1.275 2.55 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.825 2.55 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.275 2.55 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.825 2.55 0.0 0.0 0.0
|
||||||
|
Ta 2.55 0.0 1.275 0.0 0.0 0.0
|
||||||
|
Ta 2.55 0.0 3.825 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.38702 stress="-298814.67 0.0 0.0 0.0 -298814.67 0.0 0.0 0.0 -298814.67"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.4 3.4 3.4 0.0 0.0 0.0
|
||||||
|
Ta 1.7 3.4 0.0 0.0 0.0 0.0
|
||||||
|
Ta 5.1 3.4 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.7 3.4 0.0 0.0 0.0
|
||||||
|
Ta 0.0 5.1 3.4 0.0 0.0 0.0
|
||||||
|
Ta 3.4 0.0 1.7 0.0 0.0 0.0
|
||||||
|
Ta 3.4 0.0 5.1 0.0 0.0 0.0
|
||||||
|
8
|
||||||
|
Lattice = "4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-88.352871 stress="734688.7400000001 0.0 0.0 0.0 734688.7400000001 -0.0 0.0 -0.0 734688.7400000001"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.45 2.45 2.45 0.0 0.0 0.0
|
||||||
|
Ta 1.225 2.45 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.675 2.45 0.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.225 2.45 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.675 2.45 0.0 0.0 0.0
|
||||||
|
Ta 2.45 0.0 1.225 0.0 0.0 0.0
|
||||||
|
Ta 2.45 0.0 3.675 0.0 0.0 0.0
|
||||||
84
examples/PACKAGES/pod/Ta/XYZ/Volume_BCC.xyz
Normal file
84
examples/PACKAGES/pod/Ta/XYZ/Volume_BCC.xyz
Normal file
@ -0,0 +1,84 @@
|
|||||||
|
2
|
||||||
|
Lattice = "4.2 0.0 0.0 0.0 4.2 0.0 0.0 0.0 4.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.763625 stress="-315811.75 0.0 0.0 0.0 -315811.75 0.0 0.0 0.0 -315811.75"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.1 2.1 2.1 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "2.4 0.0 0.0 0.0 2.4 0.0 0.0 0.0 2.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=16.314145 stress="13221145.45 0.0 -0.0 0.0 13221145.45 0.0 -0.0 0.0 13221145.45"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.2 1.2 1.2 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.209071 stress="1054433.87 -0.0 0.0 -0.0 1054433.87 -0.0 0.0 -0.0 1054433.87"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.5 1.5 1.5 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "2.8 0.0 0.0 0.0 2.8 0.0 0.0 0.0 2.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.780524 stress="2609201.0100000002 0.0 -0.0 0.0 2609201.0100000002 0.0 -0.0 0.0 2609201.0100000002"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.4 1.4 1.4 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "2.9 0.0 0.0 0.0 2.9 0.0 0.0 0.0 2.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.002205 stress="1696212.8900000001 0.0 0.0 0.0 1696212.8900000001 0.0 0.0 0.0 1696212.8900000001"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.45 1.45 1.45 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.1 0.0 0.0 0.0 3.1 0.0 0.0 0.0 3.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.620568 stress="596204.8200000001 0.0 0.0 0.0 596204.8200000001 0.0 0.0 0.0 596204.8200000001"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.55 1.55 1.55 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "2.5 0.0 0.0 0.0 2.5 0.0 0.0 0.0 2.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=4.096885 stress="8866538.459999999 0.0 0.0 0.0 8866538.459999999 -0.0 0.0 -0.0 8866538.459999999"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.25 1.25 1.25 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "2.2 0.0 0.0 0.0 2.2 0.0 0.0 0.0 2.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=56.26276 stress="29925857.27 -0.0 -0.0 -0.0 29925857.27 -0.0 -0.0 -0.0 29925857.27"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.1 1.1 1.1 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.6 0.0 0.0 0.0 3.6 0.0 0.0 0.0 3.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.585113 stress="-294769.07 0.0 0.0 0.0 -294769.07 0.0 0.0 0.0 -294769.07"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.8 1.8 1.8 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.7 0.0 0.0 0.0 3.7 0.0 0.0 0.0 3.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.795501 stress="-334343.07 0.0 0.0 0.0 -334343.07 -0.0 0.0 -0.0 -334343.07"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.85 1.85 1.85 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "2.3 0.0 0.0 0.0 2.3 0.0 0.0 0.0 2.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=33.110078 stress="19804876.43 0.0 0.0 0.0 19804876.43 -0.0 0.0 -0.0 19804876.43"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.15 1.15 1.15 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.8 0.0 0.0 0.0 3.8 0.0 0.0 0.0 3.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.885998 stress="-353363.87 -0.0 0.0 -0.0 -353363.87 -0.0 0.0 -0.0 -353363.87"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.9 1.9 1.9 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.4 0.0 0.0 0.0 3.4 0.0 0.0 0.0 3.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.601336 stress="-119086.12999999999 0.0 -0.0 0.0 -119086.12999999999 0.0 -0.0 0.0 -119086.12999999999"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.7 1.7 1.7 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.5 0.0 0.0 0.0 3.5 0.0 0.0 0.0 3.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.207313 stress="-226389.97 0.0 -0.0 0.0 -226389.97 0.0 -0.0 0.0 -226389.97"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.75 1.75 1.75 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.9 0.0 0.0 0.0 3.9 0.0 0.0 0.0 3.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.898089 stress="-356527.42 0.0 -0.0 0.0 -356527.42 0.0 -0.0 0.0 -356527.42"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.95 1.95 1.95 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.2 0.0 0.0 0.0 3.2 0.0 0.0 0.0 3.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.405474 stress="270245.51 -0.0 0.0 -0.0 270245.51 -0.0 0.0 -0.0 270245.51"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.6 1.6 1.6 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "2.6 0.0 0.0 0.0 2.6 0.0 0.0 0.0 2.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.781324 stress="5944705.43 -0.0 0.0 -0.0 5944705.43 -0.0 0.0 -0.0 5944705.43"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.3 1.3 1.3 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.864936 stress="-349512.61 -0.0 -0.0 -0.0 -349512.61 0.0 -0.0 0.0 -349512.61"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.0 2.0 2.0 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "4.1 0.0 0.0 0.0 4.1 0.0 0.0 0.0 4.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.813086 stress="-334971.81 0.0 0.0 0.0 -334971.81 0.0 0.0 0.0 -334971.81"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.05 2.05 2.05 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "2.7 0.0 0.0 0.0 2.7 0.0 0.0 0.0 2.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.197201 stress="3964027.36 0.0 0.0 0.0 3964027.36 0.0 0.0 0.0 3964027.36"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.35 1.35 1.35 0.0 0.0 0.0
|
||||||
|
2
|
||||||
|
Lattice = "3.3 0.0 0.0 0.0 3.3 0.0 0.0 0.0 3.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.696705 stress="39945.84 -0.0 -0.0 -0.0 39945.84 0.0 -0.0 0.0 39945.84"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.65 1.65 1.65 0.0 0.0 0.0
|
||||||
186
examples/PACKAGES/pod/Ta/XYZ/Volume_FCC.xyz
Normal file
186
examples/PACKAGES/pod/Ta/XYZ/Volume_FCC.xyz
Normal file
@ -0,0 +1,186 @@
|
|||||||
|
4
|
||||||
|
Lattice = "3.4 0.0 0.0 0.0 3.4 0.0 0.0 0.0 3.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.075994 stress="4059178.91 0.0 -0.0 0.0 4059178.91 0.0 -0.0 0.0 4059178.91"
|
||||||
|
Ta 0.0 0.0 0.0 0 0 0
|
||||||
|
Ta 1.7 1.7 0.0 0 0 0
|
||||||
|
Ta 1.7 0.0 1.7 0 0 0
|
||||||
|
Ta 0.0 1.7 1.7 0 0 0
|
||||||
|
4
|
||||||
|
Lattice = "5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.873619 stress="-326647.94999999995 0.0 0.0 0.0 -326647.94999999995 -0.0 0.0 -0.0 -326647.94999999995"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.6 2.6 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.6 0.0 2.6 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.6 2.6 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "4.6 0.0 0.0 0.0 4.6 0.0 0.0 0.0 4.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.950003 stress="-296256.79000000004 -0.0 -0.0 -0.0 -296256.79000000004 0.0 -0.0 0.0 -296256.79000000004"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.3 2.3 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.3 0.0 2.3 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.3 2.3 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "3.8 0.0 0.0 0.0 3.8 0.0 0.0 0.0 3.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.991909 stress="1079302.71 0.0 0.0 0.0 1079302.71 0.0 0.0 0.0 1079302.71"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.9 1.9 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.9 0.0 1.9 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.9 1.9 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "3.9 0.0 0.0 0.0 3.9 0.0 0.0 0.0 3.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.453929 stress="713769.5499999999 0.0 0.0 0.0 713769.5499999999 -0.0 0.0 -0.0 713769.5499999999"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.95 1.95 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.95 0.0 1.95 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.95 1.95 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "4.7 0.0 0.0 0.0 4.7 0.0 0.0 0.0 4.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-42.686077 stress="-325547.88 0.0 0.0 0.0 -325547.88 0.0 0.0 0.0 -325547.88"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.35 2.35 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.35 0.0 2.35 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.35 2.35 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.224653 stress="-312088.68 0.0 0.0 0.0 -312088.68 0.0 0.0 0.0 -312088.68"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.65 2.65 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.65 0.0 2.65 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.65 2.65 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "3.5 0.0 0.0 0.0 3.5 0.0 0.0 0.0 3.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.862709 stress="2990127.38 0.0 0.0 0.0 2990127.38 -0.0 0.0 -0.0 2990127.38"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.75 1.75 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.75 0.0 1.75 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.75 1.75 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.519883 stress="-222839.06 0.0 -0.0 0.0 -222839.06 -0.0 -0.0 -0.0 -222839.06"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.9 2.9 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.9 0.0 2.9 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.9 2.9 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "3.2 0.0 0.0 0.0 3.2 0.0 0.0 0.0 3.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=3.463071 stress="7429287.470000001 0.0 -0.0 0.0 7429287.470000001 -0.0 -0.0 -0.0 7429287.470000001"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.6 1.6 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.6 0.0 1.6 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.6 1.6 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.59595 stress="-295489.55 0.0 0.0 0.0 -295489.55 -0.0 0.0 -0.0 -295489.55"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.7 2.7 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.7 0.0 2.7 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.7 2.7 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.100466 stress="426831.86 0.0 -0.0 0.0 426831.86 0.0 -0.0 0.0 426831.86"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.0 2.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.0 0.0 2.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.0 2.0 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "4.1 0.0 0.0 0.0 4.1 0.0 0.0 0.0 4.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.052258 stress="204707.15999999997 -0.0 0.0 -0.0 204707.15999999997 -0.0 0.0 -0.0 204707.15999999997"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.05 2.05 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.05 0.0 2.05 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.05 2.05 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.001189 stress="-277646.68 0.0 0.0 0.0 -277646.68 -0.0 0.0 -0.0 -277646.68"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.75 2.75 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.75 0.0 2.75 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.75 2.75 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.8504 stress="-187574.33000000002 -0.0 -0.0 -0.0 -187574.33000000002 0.0 -0.0 0.0 -187574.33000000002"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.0 3.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 3.0 0.0 3.0 0.0 0.0 0.0
|
||||||
|
Ta 0.0 3.0 3.0 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "3.3 0.0 0.0 0.0 3.3 0.0 0.0 0.0 3.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.164691 stress="5458905.82 0.0 -0.0 0.0 5458905.82 0.0 -0.0 0.0 5458905.82"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.65 1.65 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.65 0.0 1.65 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.65 1.65 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.150343 stress="-204945.0 0.0 -0.0 0.0 -204945.0 0.0 -0.0 0.0 -204945.0"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.95 2.95 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.95 0.0 2.95 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.95 2.95 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "4.2 0.0 0.0 0.0 4.2 0.0 0.0 0.0 4.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.426795 stress="36447.14 -0.0 0.0 -0.0 36447.14 -0.0 0.0 -0.0 36447.14"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.1 2.1 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.1 0.0 2.1 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.1 2.1 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.451145 stress="-259709.67 0.0 0.0 0.0 -259709.67 -0.0 0.0 -0.0 -259709.67"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.8 2.8 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.8 0.0 2.8 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.8 2.8 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=40.341566 stress="13905054.1 0.0 0.0 0.0 13905054.1 0.0 0.0 0.0 13905054.1"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.5 1.5 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.5 0.0 1.5 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.5 1.5 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "3.1 0.0 0.0 0.0 3.1 0.0 0.0 0.0 3.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=19.617912 stress="10138102.870000001 -0.0 0.0 -0.0 10138102.870000001 -0.0 0.0 -0.0 10138102.870000001"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.55 1.55 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.55 0.0 1.55 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.55 1.55 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.954384 stress="-241322.06 0.0 -0.0 0.0 -241322.06 0.0 -0.0 0.0 -241322.06"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.85 2.85 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.85 0.0 2.85 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.85 2.85 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "4.3 0.0 0.0 0.0 4.3 0.0 0.0 0.0 4.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.323696 stress="-90447.06999999999 0.0 0.0 0.0 -90447.06999999999 -0.0 0.0 -0.0 -90447.06999999999"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.15 2.15 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.15 0.0 2.15 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.15 2.15 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "4.4 0.0 0.0 0.0 4.4 0.0 0.0 0.0 4.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.828947 stress="-183778.61 0.0 0.0 0.0 -183778.61 0.0 0.0 0.0 -183778.61"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.2 2.2 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.2 0.0 2.2 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.2 2.2 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16029 stress="-345892.4 -0.0 -0.0 -0.0 -345892.4 0.0 -0.0 0.0 -345892.4"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.5 2.5 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.5 0.0 2.5 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.5 2.5 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "3.6 0.0 0.0 0.0 3.6 0.0 0.0 0.0 3.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.919741 stress="2180370.41 0.0 0.0 0.0 2180370.41 -0.0 0.0 -0.0 2180370.41"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.8 1.8 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.8 0.0 1.8 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.8 1.8 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.272675 stress="-341505.95 0.0 0.0 0.0 -341505.95 -0.0 0.0 -0.0 -341505.95"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.4 2.4 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.4 0.0 2.4 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.4 2.4 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.753322 stress="-347458.42 0.0 -0.0 0.0 -347458.42 0.0 -0.0 0.0 -347458.42"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.45 2.45 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.45 0.0 2.45 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.45 2.45 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "3.7 0.0 0.0 0.0 3.7 0.0 0.0 0.0 3.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.547435 stress="1562535.85 0.0 0.0 0.0 1562535.85 -0.0 0.0 -0.0 1562535.85"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.85 1.85 0.0 0.0 0.0 0.0
|
||||||
|
Ta 1.85 0.0 1.85 0.0 0.0 0.0
|
||||||
|
Ta 0.0 1.85 1.85 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.52595 stress="-338327.71 -0.0 -0.0 -0.0 -338327.71 0.0 -0.0 0.0 -338327.71"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.55 2.55 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.55 0.0 2.55 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.55 2.55 0.0 0.0 0.0
|
||||||
|
4
|
||||||
|
Lattice = "4.5 0.0 0.0 0.0 4.5 0.0 0.0 0.0 4.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.016087 stress="-250456.02 -0.0 -0.0 -0.0 -250456.02 0.0 -0.0 0.0 -250456.02"
|
||||||
|
Ta 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.25 2.25 0.0 0.0 0.0 0.0
|
||||||
|
Ta 2.25 0.0 2.25 0.0 0.0 0.0
|
||||||
|
Ta 0.0 2.25 2.25 0.0 0.0 0.0
|
||||||
5
examples/PACKAGES/pod/Ta/in.fitpod
Normal file
5
examples/PACKAGES/pod/Ta/in.fitpod
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
# Demonstrate fitpod for POD potential
|
||||||
|
|
||||||
|
units metal
|
||||||
|
fitpod Ta_param.pod Ta_data.pod
|
||||||
|
|
||||||
47
examples/PACKAGES/pod/Ta/in.pod
Normal file
47
examples/PACKAGES/pod/Ta/in.pod
Normal file
@ -0,0 +1,47 @@
|
|||||||
|
# Demonstrate POD Ta potential
|
||||||
|
|
||||||
|
# Initialize simulation
|
||||||
|
|
||||||
|
variable nsteps index 100
|
||||||
|
variable nrep equal 4
|
||||||
|
variable a equal 3.316
|
||||||
|
units metal
|
||||||
|
|
||||||
|
# generate the box and atom positions using a BCC lattice
|
||||||
|
|
||||||
|
variable nx equal ${nrep}
|
||||||
|
variable ny equal ${nrep}
|
||||||
|
variable nz equal ${nrep}
|
||||||
|
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice bcc $a
|
||||||
|
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||||
|
create_box 1 box
|
||||||
|
create_atoms 1 box
|
||||||
|
|
||||||
|
mass 1 180.88
|
||||||
|
|
||||||
|
|
||||||
|
# POD potential
|
||||||
|
pair_style pod
|
||||||
|
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
|
||||||
|
|
||||||
|
# Setup output
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_modify norm yes
|
||||||
|
|
||||||
|
# Set up NVE run
|
||||||
|
|
||||||
|
timestep 0.5e-3
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify once no every 1 delay 0 check yes
|
||||||
|
|
||||||
|
# Run MD
|
||||||
|
|
||||||
|
velocity all create 300.0 4928459 loop geom
|
||||||
|
fix 1 all nve
|
||||||
|
run ${nsteps}
|
||||||
|
|
||||||
|
|
||||||
114
examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.1
Normal file
114
examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.1
Normal file
@ -0,0 +1,114 @@
|
|||||||
|
LAMMPS (3 Nov 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# Demonstrate fitpod for POD potential
|
||||||
|
|
||||||
|
units metal
|
||||||
|
fitpod Ta_param.pod Ta_data.pod
|
||||||
|
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||||
|
**************** Begin of POD Potentials ****************
|
||||||
|
species: Ta
|
||||||
|
periodic boundary conditions: 1 1 1
|
||||||
|
inner cut-off radius: 1
|
||||||
|
outer cut-off radius: 5
|
||||||
|
bessel polynomial degree: 3
|
||||||
|
inverse polynomial degree: 6
|
||||||
|
one-body potential: 1
|
||||||
|
two-body potential: 3 6 6
|
||||||
|
three-body potential: 3 6 5 5
|
||||||
|
four-body SNAP potential: 0 0
|
||||||
|
quadratic POD potential: 0
|
||||||
|
number of basis functions for one-body potential: 1
|
||||||
|
number of basis functions for two-body potential: 6
|
||||||
|
number of basis functions for three-body potential: 25
|
||||||
|
number of basis functions for four-body potential: 0
|
||||||
|
number of descriptors for one-body potential: 1
|
||||||
|
number of descriptors for two-body potential: 6
|
||||||
|
number of descriptors for three-body potential: 25
|
||||||
|
number of descriptors for four-body potential: 0
|
||||||
|
number of descriptors for quadratic POD potential: 0
|
||||||
|
total number of descriptors for all potentials: 32
|
||||||
|
**************** End of POD Potentials ****************
|
||||||
|
|
||||||
|
**************** Begin of Data File ****************
|
||||||
|
file format: extxyz
|
||||||
|
file extension: xyz
|
||||||
|
path to training data set: XYZ
|
||||||
|
path to test data set: XYZ
|
||||||
|
training fraction: 1
|
||||||
|
test fraction: 1
|
||||||
|
randomize training data set: 1
|
||||||
|
randomize test data set: 1
|
||||||
|
error analysis for training data set: 1
|
||||||
|
error analysis for test data set: 0
|
||||||
|
energy/force calculation for training data set: 0
|
||||||
|
energy/force calculation for test data set: 0
|
||||||
|
fitting weight for energy: 100
|
||||||
|
fitting weight for force: 1
|
||||||
|
fitting weight for stress: 0
|
||||||
|
**************** End of Data File ****************
|
||||||
|
**************** Begin of Training Data Set ****************
|
||||||
|
---------------------------------------------------------------
|
||||||
|
data file | number of configurations | number of atoms
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Displaced_A15.xyz | 9 | 576
|
||||||
|
Displaced_BCC.xyz | 9 | 486
|
||||||
|
Displaced_FCC.xyz | 9 | 432
|
||||||
|
Elastic_BCC.xyz | 100 | 200
|
||||||
|
Elastic_FCC.xyz | 100 | 400
|
||||||
|
GSF_110.xyz | 22 | 528
|
||||||
|
GSF_112.xyz | 22 | 660
|
||||||
|
Liquid.xyz | 3 | 300
|
||||||
|
Surface.xyz | 7 | 236
|
||||||
|
Volume_A15.xyz | 30 | 240
|
||||||
|
Volume_BCC.xyz | 21 | 42
|
||||||
|
Volume_FCC.xyz | 31 | 124
|
||||||
|
---------------------------------------------------------------
|
||||||
|
number of files: 12
|
||||||
|
number of configurations in all files: 363
|
||||||
|
number of atoms in all files: 4224
|
||||||
|
minimum number of atoms: 2
|
||||||
|
maximum number of atoms: 100
|
||||||
|
**************** End of Training Data Set ****************
|
||||||
|
**************** Begin of Memory Allocation ****************
|
||||||
|
maximum number of atoms in periodic domain: 100
|
||||||
|
maximum number of atoms in extended domain: 2700
|
||||||
|
maximum number of neighbors in extended domain: 270000
|
||||||
|
size of double memory: 223201
|
||||||
|
size of int memory: 14709
|
||||||
|
size of descriptor matrix: 32 x 32
|
||||||
|
**************** End of Memory Allocation ****************
|
||||||
|
**************** Begin of Least-Squares Fitting ****************
|
||||||
|
Configuration: # 1
|
||||||
|
Configuration: # 101
|
||||||
|
Configuration: # 201
|
||||||
|
Configuration: # 301
|
||||||
|
**************** End of Least-Squares Fitting ****************
|
||||||
|
**************** Begin of Error Calculation ****************
|
||||||
|
Configuration: # 1
|
||||||
|
Configuration: # 101
|
||||||
|
Configuration: # 201
|
||||||
|
Configuration: # 301
|
||||||
|
**************** End of Error Calculation ****************
|
||||||
|
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650
|
||||||
|
Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191
|
||||||
|
Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800
|
||||||
|
Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013
|
||||||
|
Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207
|
||||||
|
GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819
|
||||||
|
GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090
|
||||||
|
Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847
|
||||||
|
Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623
|
||||||
|
Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000
|
||||||
|
Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000
|
||||||
|
Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
All files 363 4224 0.012917 0.025797 0.122473 0.260052
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
**************** End of Error Analysis for the Training Data Set ****************
|
||||||
|
|
||||||
|
Total wall time: 0:00:01
|
||||||
114
examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.4
Normal file
114
examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.4
Normal file
@ -0,0 +1,114 @@
|
|||||||
|
LAMMPS (3 Nov 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# Demonstrate fitpod for POD potential
|
||||||
|
|
||||||
|
units metal
|
||||||
|
fitpod Ta_param.pod Ta_data.pod
|
||||||
|
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||||
|
**************** Begin of POD Potentials ****************
|
||||||
|
species: Ta
|
||||||
|
periodic boundary conditions: 1 1 1
|
||||||
|
inner cut-off radius: 1
|
||||||
|
outer cut-off radius: 5
|
||||||
|
bessel polynomial degree: 3
|
||||||
|
inverse polynomial degree: 6
|
||||||
|
one-body potential: 1
|
||||||
|
two-body potential: 3 6 6
|
||||||
|
three-body potential: 3 6 5 5
|
||||||
|
four-body SNAP potential: 0 0
|
||||||
|
quadratic POD potential: 0
|
||||||
|
number of basis functions for one-body potential: 1
|
||||||
|
number of basis functions for two-body potential: 6
|
||||||
|
number of basis functions for three-body potential: 25
|
||||||
|
number of basis functions for four-body potential: 0
|
||||||
|
number of descriptors for one-body potential: 1
|
||||||
|
number of descriptors for two-body potential: 6
|
||||||
|
number of descriptors for three-body potential: 25
|
||||||
|
number of descriptors for four-body potential: 0
|
||||||
|
number of descriptors for quadratic POD potential: 0
|
||||||
|
total number of descriptors for all potentials: 32
|
||||||
|
**************** End of POD Potentials ****************
|
||||||
|
|
||||||
|
**************** Begin of Data File ****************
|
||||||
|
file format: extxyz
|
||||||
|
file extension: xyz
|
||||||
|
path to training data set: XYZ
|
||||||
|
path to test data set: XYZ
|
||||||
|
training fraction: 1
|
||||||
|
test fraction: 1
|
||||||
|
randomize training data set: 1
|
||||||
|
randomize test data set: 1
|
||||||
|
error analysis for training data set: 1
|
||||||
|
error analysis for test data set: 0
|
||||||
|
energy/force calculation for training data set: 0
|
||||||
|
energy/force calculation for test data set: 0
|
||||||
|
fitting weight for energy: 100
|
||||||
|
fitting weight for force: 1
|
||||||
|
fitting weight for stress: 0
|
||||||
|
**************** End of Data File ****************
|
||||||
|
**************** Begin of Training Data Set ****************
|
||||||
|
---------------------------------------------------------------
|
||||||
|
data file | number of configurations | number of atoms
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Displaced_A15.xyz | 9 | 576
|
||||||
|
Displaced_BCC.xyz | 9 | 486
|
||||||
|
Displaced_FCC.xyz | 9 | 432
|
||||||
|
Elastic_BCC.xyz | 100 | 200
|
||||||
|
Elastic_FCC.xyz | 100 | 400
|
||||||
|
GSF_110.xyz | 22 | 528
|
||||||
|
GSF_112.xyz | 22 | 660
|
||||||
|
Liquid.xyz | 3 | 300
|
||||||
|
Surface.xyz | 7 | 236
|
||||||
|
Volume_A15.xyz | 30 | 240
|
||||||
|
Volume_BCC.xyz | 21 | 42
|
||||||
|
Volume_FCC.xyz | 31 | 124
|
||||||
|
---------------------------------------------------------------
|
||||||
|
number of files: 12
|
||||||
|
number of configurations in all files: 363
|
||||||
|
number of atoms in all files: 4224
|
||||||
|
minimum number of atoms: 2
|
||||||
|
maximum number of atoms: 100
|
||||||
|
**************** End of Training Data Set ****************
|
||||||
|
**************** Begin of Memory Allocation ****************
|
||||||
|
maximum number of atoms in periodic domain: 100
|
||||||
|
maximum number of atoms in extended domain: 2700
|
||||||
|
maximum number of neighbors in extended domain: 270000
|
||||||
|
size of double memory: 223201
|
||||||
|
size of int memory: 14709
|
||||||
|
size of descriptor matrix: 32 x 32
|
||||||
|
**************** End of Memory Allocation ****************
|
||||||
|
**************** Begin of Least-Squares Fitting ****************
|
||||||
|
Configuration: # 1
|
||||||
|
Configuration: # 101
|
||||||
|
Configuration: # 201
|
||||||
|
Configuration: # 301
|
||||||
|
**************** End of Least-Squares Fitting ****************
|
||||||
|
**************** Begin of Error Calculation ****************
|
||||||
|
Configuration: # 1
|
||||||
|
Configuration: # 101
|
||||||
|
Configuration: # 201
|
||||||
|
Configuration: # 301
|
||||||
|
**************** End of Error Calculation ****************
|
||||||
|
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650
|
||||||
|
Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191
|
||||||
|
Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800
|
||||||
|
Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013
|
||||||
|
Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207
|
||||||
|
GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819
|
||||||
|
GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090
|
||||||
|
Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847
|
||||||
|
Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623
|
||||||
|
Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000
|
||||||
|
Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000
|
||||||
|
Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
All files 363 4224 0.012917 0.025797 0.122473 0.260052
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
**************** End of Error Analysis for the Training Data Set ****************
|
||||||
|
|
||||||
|
Total wall time: 0:00:00
|
||||||
143
examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.1
Normal file
143
examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.1
Normal file
@ -0,0 +1,143 @@
|
|||||||
|
LAMMPS (3 Nov 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# Demonstrate POD Ta potential
|
||||||
|
|
||||||
|
# Initialize simulation
|
||||||
|
|
||||||
|
variable nsteps index 100
|
||||||
|
variable nrep equal 4
|
||||||
|
variable a equal 3.316
|
||||||
|
units metal
|
||||||
|
|
||||||
|
# generate the box and atom positions using a BCC lattice
|
||||||
|
|
||||||
|
variable nx equal ${nrep}
|
||||||
|
variable nx equal 4
|
||||||
|
variable ny equal ${nrep}
|
||||||
|
variable ny equal 4
|
||||||
|
variable nz equal ${nrep}
|
||||||
|
variable nz equal 4
|
||||||
|
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice bcc $a
|
||||||
|
lattice bcc 3.316
|
||||||
|
Lattice spacing in x,y,z = 3.316 3.316 3.316
|
||||||
|
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||||
|
region box block 0 4 0 ${ny} 0 ${nz}
|
||||||
|
region box block 0 4 0 4 0 ${nz}
|
||||||
|
region box block 0 4 0 4 0 4
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 128 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
|
||||||
|
mass 1 180.88
|
||||||
|
|
||||||
|
|
||||||
|
# POD potential
|
||||||
|
pair_style pod
|
||||||
|
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
|
||||||
|
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||||
|
**************** Begin of POD Potentials ****************
|
||||||
|
species: Ta
|
||||||
|
periodic boundary conditions: 1 1 1
|
||||||
|
inner cut-off radius: 1
|
||||||
|
outer cut-off radius: 5
|
||||||
|
bessel polynomial degree: 3
|
||||||
|
inverse polynomial degree: 6
|
||||||
|
one-body potential: 1
|
||||||
|
two-body potential: 3 6 6
|
||||||
|
three-body potential: 3 6 5 5
|
||||||
|
four-body SNAP potential: 0 0
|
||||||
|
quadratic POD potential: 0
|
||||||
|
number of basis functions for one-body potential: 1
|
||||||
|
number of basis functions for two-body potential: 6
|
||||||
|
number of basis functions for three-body potential: 25
|
||||||
|
number of basis functions for four-body potential: 0
|
||||||
|
number of descriptors for one-body potential: 1
|
||||||
|
number of descriptors for two-body potential: 6
|
||||||
|
number of descriptors for three-body potential: 25
|
||||||
|
number of descriptors for four-body potential: 0
|
||||||
|
number of descriptors for quadratic POD potential: 0
|
||||||
|
total number of descriptors for all potentials: 32
|
||||||
|
**************** End of POD Potentials ****************
|
||||||
|
|
||||||
|
|
||||||
|
# Setup output
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_modify norm yes
|
||||||
|
|
||||||
|
# Set up NVE run
|
||||||
|
|
||||||
|
timestep 0.5e-3
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify once no every 1 delay 0 check yes
|
||||||
|
|
||||||
|
# Run MD
|
||||||
|
|
||||||
|
velocity all create 300.0 4928459 loop geom
|
||||||
|
fix 1 all nve
|
||||||
|
run ${nsteps}
|
||||||
|
run 100
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6
|
||||||
|
ghost atom cutoff = 6
|
||||||
|
binsize = 3, bins = 5 5 5
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair pod, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 300 -11.841512 0 -11.803037 -15933.622
|
||||||
|
10 296.91721 -11.841117 0 -11.803037 -15691.904
|
||||||
|
20 287.83555 -11.839952 0 -11.803037 -14982.977
|
||||||
|
30 273.25574 -11.838082 0 -11.803037 -13853.44
|
||||||
|
40 253.98821 -11.835611 0 -11.803037 -12375.459
|
||||||
|
50 231.10664 -11.832676 0 -11.803037 -10639.774
|
||||||
|
60 205.8844 -11.829441 0 -11.803037 -8747.2222
|
||||||
|
70 179.71599 -11.826085 0 -11.803037 -6799.8371
|
||||||
|
80 154.02711 -11.822791 0 -11.803037 -4892.7805
|
||||||
|
90 130.17821 -11.819732 0 -11.803036 -3108.1226
|
||||||
|
100 109.36842 -11.817063 0 -11.803036 -1510.9592
|
||||||
|
Loop time of 2.21355 on 1 procs for 100 steps with 128 atoms
|
||||||
|
|
||||||
|
Performance: 1.952 ns/day, 12.298 hours/ns, 45.176 timesteps/s, 5.783 katom-step/s
|
||||||
|
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 2.2126 | 2.2126 | 2.2126 | 0.0 | 99.96
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.00039011 | 0.00039011 | 0.00039011 | 0.0 | 0.02
|
||||||
|
Output | 0.00018205 | 0.00018205 | 0.00018205 | 0.0 | 0.01
|
||||||
|
Modify | 0.00014707 | 0.00014707 | 0.00014707 | 0.0 | 0.01
|
||||||
|
Other | | 0.0002439 | | | 0.01
|
||||||
|
|
||||||
|
Nlocal: 128 ave 128 max 128 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 727 ave 727 max 727 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 7424 ave 7424 max 7424 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7424
|
||||||
|
Ave neighs/atom = 58
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
|
||||||
|
Total wall time: 0:00:02
|
||||||
143
examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.4
Normal file
143
examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.4
Normal file
@ -0,0 +1,143 @@
|
|||||||
|
LAMMPS (3 Nov 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# Demonstrate POD Ta potential
|
||||||
|
|
||||||
|
# Initialize simulation
|
||||||
|
|
||||||
|
variable nsteps index 100
|
||||||
|
variable nrep equal 4
|
||||||
|
variable a equal 3.316
|
||||||
|
units metal
|
||||||
|
|
||||||
|
# generate the box and atom positions using a BCC lattice
|
||||||
|
|
||||||
|
variable nx equal ${nrep}
|
||||||
|
variable nx equal 4
|
||||||
|
variable ny equal ${nrep}
|
||||||
|
variable ny equal 4
|
||||||
|
variable nz equal ${nrep}
|
||||||
|
variable nz equal 4
|
||||||
|
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice bcc $a
|
||||||
|
lattice bcc 3.316
|
||||||
|
Lattice spacing in x,y,z = 3.316 3.316 3.316
|
||||||
|
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||||
|
region box block 0 4 0 ${ny} 0 ${nz}
|
||||||
|
region box block 0 4 0 4 0 ${nz}
|
||||||
|
region box block 0 4 0 4 0 4
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 128 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
|
||||||
|
mass 1 180.88
|
||||||
|
|
||||||
|
|
||||||
|
# POD potential
|
||||||
|
pair_style pod
|
||||||
|
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
|
||||||
|
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||||
|
**************** Begin of POD Potentials ****************
|
||||||
|
species: Ta
|
||||||
|
periodic boundary conditions: 1 1 1
|
||||||
|
inner cut-off radius: 1
|
||||||
|
outer cut-off radius: 5
|
||||||
|
bessel polynomial degree: 3
|
||||||
|
inverse polynomial degree: 6
|
||||||
|
one-body potential: 1
|
||||||
|
two-body potential: 3 6 6
|
||||||
|
three-body potential: 3 6 5 5
|
||||||
|
four-body SNAP potential: 0 0
|
||||||
|
quadratic POD potential: 0
|
||||||
|
number of basis functions for one-body potential: 1
|
||||||
|
number of basis functions for two-body potential: 6
|
||||||
|
number of basis functions for three-body potential: 25
|
||||||
|
number of basis functions for four-body potential: 0
|
||||||
|
number of descriptors for one-body potential: 1
|
||||||
|
number of descriptors for two-body potential: 6
|
||||||
|
number of descriptors for three-body potential: 25
|
||||||
|
number of descriptors for four-body potential: 0
|
||||||
|
number of descriptors for quadratic POD potential: 0
|
||||||
|
total number of descriptors for all potentials: 32
|
||||||
|
**************** End of POD Potentials ****************
|
||||||
|
|
||||||
|
|
||||||
|
# Setup output
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_modify norm yes
|
||||||
|
|
||||||
|
# Set up NVE run
|
||||||
|
|
||||||
|
timestep 0.5e-3
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify once no every 1 delay 0 check yes
|
||||||
|
|
||||||
|
# Run MD
|
||||||
|
|
||||||
|
velocity all create 300.0 4928459 loop geom
|
||||||
|
fix 1 all nve
|
||||||
|
run ${nsteps}
|
||||||
|
run 100
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6
|
||||||
|
ghost atom cutoff = 6
|
||||||
|
binsize = 3, bins = 5 5 5
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair pod, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 300 -11.841512 0 -11.803037 -15933.622
|
||||||
|
10 296.91721 -11.841117 0 -11.803037 -15691.904
|
||||||
|
20 287.83555 -11.839952 0 -11.803037 -14982.977
|
||||||
|
30 273.25574 -11.838082 0 -11.803037 -13853.44
|
||||||
|
40 253.98821 -11.835611 0 -11.803037 -12375.459
|
||||||
|
50 231.10664 -11.832676 0 -11.803037 -10639.774
|
||||||
|
60 205.8844 -11.829441 0 -11.803037 -8747.2222
|
||||||
|
70 179.71599 -11.826085 0 -11.803037 -6799.8371
|
||||||
|
80 154.02711 -11.822791 0 -11.803037 -4892.7805
|
||||||
|
90 130.17821 -11.819732 0 -11.803036 -3108.1226
|
||||||
|
100 109.36842 -11.817063 0 -11.803036 -1510.9592
|
||||||
|
Loop time of 0.638221 on 4 procs for 100 steps with 128 atoms
|
||||||
|
|
||||||
|
Performance: 6.769 ns/day, 3.546 hours/ns, 156.686 timesteps/s, 20.056 katom-step/s
|
||||||
|
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.59009 | 0.60345 | 0.61657 | 1.3 | 94.55
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.020708 | 0.033858 | 0.047324 | 5.5 | 5.31
|
||||||
|
Output | 0.00021209 | 0.00022669 | 0.00026379 | 0.0 | 0.04
|
||||||
|
Modify | 0.00012321 | 0.00012709 | 0.00013646 | 0.0 | 0.02
|
||||||
|
Other | | 0.00056 | | | 0.09
|
||||||
|
|
||||||
|
Nlocal: 32 ave 32 max 32 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 431 ave 431 max 431 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 1856 ave 1856 max 1856 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7424
|
||||||
|
Ave neighs/atom = 58
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
|
||||||
|
Total wall time: 0:00:00
|
||||||
183
examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod
Normal file
183
examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod
Normal file
@ -0,0 +1,183 @@
|
|||||||
|
POD_coefficients: 182
|
||||||
|
-4.35181
|
||||||
|
3.57833
|
||||||
|
-2.25499
|
||||||
|
-4.84612
|
||||||
|
2.06319
|
||||||
|
-1.17070
|
||||||
|
0.23842
|
||||||
|
9.17159
|
||||||
|
36.02380
|
||||||
|
16.65293
|
||||||
|
-141.18389
|
||||||
|
37.17631
|
||||||
|
0.46029
|
||||||
|
-9.76145
|
||||||
|
-0.03678
|
||||||
|
15.64520
|
||||||
|
2.29801
|
||||||
|
0.02143
|
||||||
|
2.69734
|
||||||
|
-0.35337
|
||||||
|
0.51108
|
||||||
|
-2.36290
|
||||||
|
0.18617
|
||||||
|
-0.13079
|
||||||
|
1.02665
|
||||||
|
0.21514
|
||||||
|
0.08076
|
||||||
|
-0.28347
|
||||||
|
-0.45059
|
||||||
|
-0.24762
|
||||||
|
-1.13671
|
||||||
|
-0.30577
|
||||||
|
0.60504
|
||||||
|
-0.31285
|
||||||
|
0.10638
|
||||||
|
0.06958
|
||||||
|
0.21962
|
||||||
|
0.10426
|
||||||
|
0.80241
|
||||||
|
11.41434
|
||||||
|
10.26118
|
||||||
|
0.03871
|
||||||
|
-18.86071
|
||||||
|
4.47376
|
||||||
|
-1.76865
|
||||||
|
0.92507
|
||||||
|
-0.42650
|
||||||
|
-0.35847
|
||||||
|
0.56613
|
||||||
|
0.79353
|
||||||
|
5.65244
|
||||||
|
-8.75326
|
||||||
|
6.22216
|
||||||
|
4.34659
|
||||||
|
10.19995
|
||||||
|
-6.53345
|
||||||
|
7.16628
|
||||||
|
-2.19246
|
||||||
|
-5.90780
|
||||||
|
-3.52168
|
||||||
|
7.97278
|
||||||
|
-0.21108
|
||||||
|
-0.01016
|
||||||
|
-0.01023
|
||||||
|
-0.03088
|
||||||
|
-0.10222
|
||||||
|
0.05366
|
||||||
|
0.08037
|
||||||
|
-3.17607
|
||||||
|
3.45670
|
||||||
|
0.79279
|
||||||
|
2.38325
|
||||||
|
-0.69796
|
||||||
|
1.44779
|
||||||
|
-0.03351
|
||||||
|
0.05645
|
||||||
|
-0.01901
|
||||||
|
0.01923
|
||||||
|
0.05401
|
||||||
|
0.02095
|
||||||
|
1.45657
|
||||||
|
-1.58808
|
||||||
|
-1.41187
|
||||||
|
-2.18121
|
||||||
|
3.04892
|
||||||
|
-1.09293
|
||||||
|
3.03780
|
||||||
|
-1.07247
|
||||||
|
-0.50261
|
||||||
|
-0.81151
|
||||||
|
0.35996
|
||||||
|
-0.64601
|
||||||
|
-0.04245
|
||||||
|
-0.00112
|
||||||
|
0.02894
|
||||||
|
-0.04382
|
||||||
|
-0.06556
|
||||||
|
-0.00052
|
||||||
|
4.67527
|
||||||
|
-0.11816
|
||||||
|
-1.52428
|
||||||
|
0.17075
|
||||||
|
0.20231
|
||||||
|
-0.36857
|
||||||
|
0.61745
|
||||||
|
-0.20190
|
||||||
|
0.00816
|
||||||
|
-0.16194
|
||||||
|
-0.12948
|
||||||
|
0.02136
|
||||||
|
-2.19267
|
||||||
|
-0.62508
|
||||||
|
-0.20029
|
||||||
|
0.27620
|
||||||
|
-0.58116
|
||||||
|
0.21791
|
||||||
|
-1.82301
|
||||||
|
0.32164
|
||||||
|
0.64550
|
||||||
|
0.11580
|
||||||
|
-0.02438
|
||||||
|
0.08056
|
||||||
|
0.19537
|
||||||
|
-0.04119
|
||||||
|
-0.00323
|
||||||
|
-0.06530
|
||||||
|
-0.02547
|
||||||
|
0.01404
|
||||||
|
0.22333
|
||||||
|
0.48190
|
||||||
|
0.10715
|
||||||
|
0.25684
|
||||||
|
-0.65069
|
||||||
|
0.31428
|
||||||
|
-0.06946
|
||||||
|
-0.11924
|
||||||
|
-0.05467
|
||||||
|
-0.12105
|
||||||
|
-0.03980
|
||||||
|
0.00295
|
||||||
|
-2.14415
|
||||||
|
-0.82347
|
||||||
|
-0.23084
|
||||||
|
0.24926
|
||||||
|
-0.36679
|
||||||
|
0.16710
|
||||||
|
1.20411
|
||||||
|
0.47757
|
||||||
|
0.11104
|
||||||
|
-0.09587
|
||||||
|
0.03722
|
||||||
|
-0.00309
|
||||||
|
-0.29879
|
||||||
|
0.06463
|
||||||
|
0.10236
|
||||||
|
0.02276
|
||||||
|
-0.06012
|
||||||
|
0.02985
|
||||||
|
12.06878
|
||||||
|
3.39996
|
||||||
|
-0.85590
|
||||||
|
0.77481
|
||||||
|
-1.13392
|
||||||
|
0.40511
|
||||||
|
-0.08006
|
||||||
|
0.07161
|
||||||
|
0.05978
|
||||||
|
0.02407
|
||||||
|
-0.06031
|
||||||
|
0.02307
|
||||||
|
-10.24102
|
||||||
|
-2.49354
|
||||||
|
1.14053
|
||||||
|
-0.70454
|
||||||
|
0.99990
|
||||||
|
-0.33863
|
||||||
|
2.43470
|
||||||
|
1.16557
|
||||||
|
0.23708
|
||||||
|
-0.03482
|
||||||
|
-0.05280
|
||||||
|
0.02735
|
||||||
20
examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod
Normal file
20
examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
file_format extxyz
|
||||||
|
file_extension xyz
|
||||||
|
|
||||||
|
path_to_training_data_set "../Ta/XYZ"
|
||||||
|
path_to_test_data_set "../Ta/XYZ"
|
||||||
|
|
||||||
|
fitting_weight_energy 100.0
|
||||||
|
fitting_weight_force 1.0
|
||||||
|
fitting_regularization_parameter 1e-10
|
||||||
|
|
||||||
|
error_analysis_for_training_data_set 1
|
||||||
|
error_analysis_for_test_data_set 0
|
||||||
|
|
||||||
|
# Add the following basename to the name of output files
|
||||||
|
basename_for_output_files Ta
|
||||||
|
|
||||||
|
# number of digits after the decimal point for pod coefficients
|
||||||
|
precision_for_pod_coefficients 5
|
||||||
|
|
||||||
|
|
||||||
33
examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod
Normal file
33
examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod
Normal file
@ -0,0 +1,33 @@
|
|||||||
|
# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362
|
||||||
|
# chemical element symbols
|
||||||
|
species Ta
|
||||||
|
|
||||||
|
# periodic boundary conditions
|
||||||
|
pbc 1 1 1
|
||||||
|
|
||||||
|
# inner cut-off radius
|
||||||
|
rin 1.0
|
||||||
|
|
||||||
|
# outer cut-off radius
|
||||||
|
rcut 5.0
|
||||||
|
|
||||||
|
# polynomial degrees for radial basis functions
|
||||||
|
bessel_polynomial_degree 3
|
||||||
|
inverse_polynomial_degree 6
|
||||||
|
|
||||||
|
# one-body potential
|
||||||
|
onebody 1
|
||||||
|
|
||||||
|
# two-body linear POD potential
|
||||||
|
twobody_number_radial_basis_functions 6
|
||||||
|
|
||||||
|
# three-body linear POD potential
|
||||||
|
threebody_number_radial_basis_functions 5
|
||||||
|
threebody_number_angular_basis_functions 5
|
||||||
|
|
||||||
|
# four-body linear SNAP potential
|
||||||
|
fourbody_snap_twojmax 0
|
||||||
|
|
||||||
|
# quadratic POD potential
|
||||||
|
quadratic_pod_potential 1
|
||||||
|
|
||||||
387
examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod
Normal file
387
examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod
Normal file
@ -0,0 +1,387 @@
|
|||||||
|
# Displaced_A15.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
1 64 -754.2481469 -754.220443 0.0004328736542 8.011514932 8.398670477 0.06376626471
|
||||||
|
2 64 -753.8045627 -753.865255 0.0009483170919 9.036675474 9.134430545 0.07283331622
|
||||||
|
3 64 -754.1013213 -754.0221 0.001237833587 8.637024563 9.017261102 0.06364803016
|
||||||
|
4 64 -754.2847415 -754.279613 8.013259279e-05 8.107730847 8.381725092 0.0651017527
|
||||||
|
5 64 -753.8382044 -753.777209 0.0009530524751 9.104259346 9.478314477 0.07200166218
|
||||||
|
6 64 -754.0793448 -754.048643 0.0004797149516 8.152199121 8.465317938 0.06707944664
|
||||||
|
7 64 -754.3310528 -754.317603 0.0002101527451 7.944092757 8.127690491 0.05987173847
|
||||||
|
8 64 -754.0070856 -753.969161 0.0005925723559 9.179444115 9.425464952 0.06695321977
|
||||||
|
9 64 -754.1450603 -754.141988 4.800421744e-05 8.574171053 8.821346913 0.06628509806
|
||||||
|
# Displaced_BCC.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
10 54 -630.8081936 -631.019667 0.003916173668 15.97497492 16.625876 0.1021118884
|
||||||
|
11 54 -631.4580137 -631.719595 0.004844098796 15.24068909 15.58666626 0.1043856899
|
||||||
|
12 54 -631.1667565 -631.386255 0.004064786135 15.46091763 15.92378883 0.1062824237
|
||||||
|
13 54 -632.3004944 -632.575826 0.005098733889 14.42619736 14.55977162 0.09839143245
|
||||||
|
14 54 -630.0894752 -630.450212 0.006680311898 16.78432817 16.96340726 0.108510231
|
||||||
|
15 54 -631.3402507 -631.669379 0.006094968579 15.82894198 16.05757315 0.1000888506
|
||||||
|
16 54 -632.0447348 -632.431277 0.007158188469 14.73098392 14.69810718 0.09621570623
|
||||||
|
17 54 -630.7186534 -630.960068 0.004470640569 15.62236513 15.99073148 0.1063789504
|
||||||
|
18 54 -623.3884972 -623.378198 0.0001907256206 23.97393076 24.67640432 0.1519105242
|
||||||
|
# Displaced_FCC.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
19 48 -556.0112402 -555.899463 0.002328692595 5.300795182 6.084617063 0.07215984282
|
||||||
|
20 48 -555.9884375 -555.922478 0.001374155755 5.509767105 6.297071211 0.08438733778
|
||||||
|
21 48 -555.8765557 -555.800269 0.001589305952 5.420812181 6.021098636 0.07404420713
|
||||||
|
22 48 -556.2511473 -556.196151 0.00114575707 4.54185517 5.127955094 0.06609457327
|
||||||
|
23 48 -555.6590667 -555.488929 0.003544534966 6.087062872 7.050223459 0.09107544933
|
||||||
|
24 48 -556.1020654 -556.027926 0.001544570012 5.048523316 5.611881174 0.06751585758
|
||||||
|
25 48 -556.0607473 -555.968399 0.001923922354 5.20975666 5.979217189 0.08024051191
|
||||||
|
26 48 -556.0598013 -556.047132 0.0002639447837 4.995519809 5.544452585 0.07745365182
|
||||||
|
27 48 -555.8256423 -555.747848 0.001620713741 5.762702449 6.47892568 0.08480579641
|
||||||
|
# Elastic_BCC.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
28 2 -23.69025375 -23.689367 0.0004433760298 0.0006229109944 0.0006222748589 9.850145246e-07
|
||||||
|
29 2 -23.690768 -23.689888 0.000440000226 0.000618183093 0.0006166052222 1.005028422e-06
|
||||||
|
30 2 -23.69082186 -23.689996 0.0004129297806 0.0008798074771 0.0008810425642 1.74843114e-06
|
||||||
|
31 2 -23.69166748 -23.690957 0.0003552393384 1.000599337e-06 0 4.011213572e-07
|
||||||
|
32 2 -23.69137648 -23.690521 0.0004277400529 0.0005992883433 0.0005982273815 7.219128625e-07
|
||||||
|
33 2 -23.69120607 -23.69038 0.0004130356748 0.0005947953498 0.0005925723585 9.949545518e-07
|
||||||
|
34 2 -23.6900782 -23.689202 0.0004381010976 0.000626333442 0.0006279363025 1.11150918e-06
|
||||||
|
35 2 -23.69121642 -23.690482 0.0003672088756 0.0008635087452 0.0008640138888 1.400552377e-06
|
||||||
|
36 2 -23.69074792 -23.689902 0.0004229607524 0.0006176587851 0.0006152154094 9.894653378e-07
|
||||||
|
37 2 -23.6914111 -23.690563 0.0004240511901 0.00060523674 0.0006038725031 4.148446495e-07
|
||||||
|
38 2 -23.69095105 -23.690207 0.0003720260028 0.001071999141 0.00107369735 7.195432847e-07
|
||||||
|
39 2 -23.69007856 -23.689285 0.0003967815187 0.0008875288751 0.000890013483 1.187800698e-06
|
||||||
|
40 2 -23.69061639 -23.689768 0.0004241948328 0.001078744596 0.001080249045 1.098539288e-06
|
||||||
|
41 2 -23.69064479 -23.68968 0.0004823961198 0.0008702112502 0.0008680034562 8.482029159e-07
|
||||||
|
42 2 -23.6910243 -23.690074 0.0004751500988 0.00136892629 0.001373818765 2.351923075e-06
|
||||||
|
43 2 -23.68910107 -23.688108 0.0004965356565 0.0006334703054 0.0006336134468 5.99047899e-07
|
||||||
|
44 2 -23.69003986 -23.689241 0.0003994297476 0.0008886652258 0.0008880101351 1.319383612e-06
|
||||||
|
45 2 -23.69042994 -23.68952 0.0004549687915 0.0008868886746 0.0008860011287 4.687853177e-07
|
||||||
|
46 2 -23.68738487 -23.686278 0.0005534349406 0.0006426679338 0.0006406777661 9.71847259e-07
|
||||||
|
47 2 -23.69095089 -23.690097 0.000426944902 0.0008409063968 0.0008410160522 1.331156612e-06
|
||||||
|
48 2 -23.6915816 -23.690811 0.0003853023262 0.0008464479016 0.0008500070588 1.611941107e-06
|
||||||
|
49 2 -23.69114597 -23.690266 0.0004399833623 0.001039354426 0.001044322747 3.354790597e-06
|
||||||
|
50 2 -23.69142231 -23.690597 0.0004126527557 0.001045528808 0.001050833003 2.164976718e-06
|
||||||
|
51 2 -23.69157045 -23.690673 0.0004487231875 0.000604541849 0.0006038907186 7.137781043e-07
|
||||||
|
52 2 -23.69135377 -23.690551 0.0004013839772 0.0008554940241 0.0008590064028 1.199877126e-06
|
||||||
|
53 2 -23.6914855 -23.690693 0.0003962483174 0.0008561039044 0.0008590110593 1.062367199e-06
|
||||||
|
54 2 -23.69110782 -23.69021 0.0004489099543 0.0008699574153 0.0008730051546 1.100986285e-06
|
||||||
|
55 2 -23.68987142 -23.688943 0.0004642118095 0.0008789739049 0.0008800306813 8.920178193e-07
|
||||||
|
56 2 -23.69108099 -23.690136 0.0004724929669 0.000597100569 0.000593996633 9.80915639e-07
|
||||||
|
57 2 -23.6884849 -23.687444 0.0005204507995 0.0009046496679 0.000903059245 1.159810957e-06
|
||||||
|
58 2 -23.69061659 -23.689801 0.0004077972116 0.0008734820883 0.0008740011442 2.826546206e-07
|
||||||
|
59 2 -23.69129673 -23.690408 0.0004443660476 8.294236971e-07 0 3.094976021e-07
|
||||||
|
60 2 -23.69128183 -23.690362 0.0004599146498 0.0006083805154 0.0006067503605 7.610258412e-07
|
||||||
|
61 2 -23.68992957 -23.688881 0.0005242861565 0.0008210298141 0.0008250054545 1.716902102e-06
|
||||||
|
62 2 -23.6913441 -23.690515 0.0004145511761 0.001475621115 0.001475779794 2.846782756e-06
|
||||||
|
63 2 -23.69141171 -23.690551 0.0004303554398 0.0005957864934 0.0005996599036 1.205169041e-06
|
||||||
|
64 2 -23.69029628 -23.689487 0.0004046409478 0.0006212224483 0.0006194384554 9.873569794e-07
|
||||||
|
65 2 -23.69072139 -23.68986 0.0004306953753 0.0008858826742 0.0008860124153 5.860307089e-07
|
||||||
|
66 2 -23.69018379 -23.689288 0.0004478958682 0.001400962673 0.001396479144 1.244220213e-06
|
||||||
|
67 2 -23.69129611 -23.690457 0.0004195533333 0.0005914018694 0.0005939831647 1.147206273e-06
|
||||||
|
68 2 -23.6908455 -23.689792 0.0005267514192 0.0008274901181 0.0008340587509 2.92351135e-06
|
||||||
|
69 2 -23.69101454 -23.690006 0.000504270969 0.0005874525941 0.0005897694465 1.183929198e-06
|
||||||
|
70 2 -23.69137638 -23.690571 0.0004026908865 0.000593505398 0.0005939781141 8.885138938e-07
|
||||||
|
71 2 -23.69114123 -23.690213 0.0004641149057 0.001085936923 0.001084315452 6.622719884e-07
|
||||||
|
72 2 -23.69146017 -23.690617 0.0004215861743 0.0005980164348 0.0006024682564 1.268431385e-06
|
||||||
|
73 2 -23.69063494 -23.689761 0.000436969988 0.0008787869884 0.0008790688255 2.274049903e-06
|
||||||
|
74 2 -23.69116059 -23.69027 0.0004452945331 6.913231892e-07 0 2.06028124e-07
|
||||||
|
75 2 -23.69134793 -23.690599 0.0003744660856 0.0006108389518 0.0006137752031 6.965603905e-07
|
||||||
|
76 2 -23.69149586 -23.69061 0.0004429280005 9.198411365e-07 0 3.754400665e-07
|
||||||
|
77 2 -23.69139951 -23.690603 0.000398256099 0.0008543318552 0.0008590331775 1.578689348e-06
|
||||||
|
78 2 -23.68884519 -23.687908 0.0004685950581 0.0009053954566 0.0009010105438 1.65775018e-06
|
||||||
|
79 2 -23.6914255 -23.690688 0.0003687521098 0.0008461958108 0.0008470064935 1.24650271e-06
|
||||||
|
80 2 -23.69088798 -23.689988 0.0004499890418 0.0006191456007 0.0006194465272 7.975009516e-07
|
||||||
|
81 2 -23.69054504 -23.689613 0.000466018941 0.0008740606753 0.0008740732235 7.595178952e-07
|
||||||
|
82 2 -23.69150291 -23.690678 0.0004124549265 0.000610815433 0.0006123757017 8.072128622e-07
|
||||||
|
83 2 -23.69107508 -23.69017 0.0004525408662 0.0008712162343 0.0008750051428 1.392028307e-06
|
||||||
|
84 2 -23.68888775 -23.687892 0.0004978736601 0.001115255007 0.001112070142 1.300142654e-06
|
||||||
|
85 2 -23.69100617 -23.690132 0.0004370859053 0.0008623538074 0.000868018433 1.989858339e-06
|
||||||
|
86 2 -23.6915696 -23.690843 0.0003633021835 0.0006034842936 0.0006081134763 1.367591325e-06
|
||||||
|
87 2 -23.6914135 -23.690598 0.0004077489269 0.001205622222 0.001217674833 4.139631643e-06
|
||||||
|
88 2 -23.69152569 -23.690656 0.0004348445802 0.00059822098 0.0006024765556 1.339932217e-06
|
||||||
|
89 2 -23.69122964 -23.690254 0.0004878211992 0.001039614315 0.001043496047 2.818924297e-06
|
||||||
|
90 2 -23.69160573 -23.690694 0.0004558637161 0.0006005236901 0.0006010740387 4.468420123e-07
|
||||||
|
91 2 -23.69097667 -23.690097 0.0004398330703 0.0008742194238 0.0008730234819 9.401050256e-07
|
||||||
|
92 2 -23.68931979 -23.688402 0.0004588927364 0.0006323490707 0.000632180354 2.788475676e-07
|
||||||
|
93 2 -23.68957637 -23.688669 0.0004536826549 0.00109306805 0.001092474256 1.597364093e-06
|
||||||
|
94 2 -23.69136079 -23.690538 0.0004113947461 0.0008559690445 0.0008610145179 1.717539372e-06
|
||||||
|
95 2 -23.69064046 -23.689722 0.0004592303219 0.0006203234131 0.0006251287867 1.466461168e-06
|
||||||
|
96 2 -23.69148676 -23.690581 0.0004528821164 7.127209296e-07 0 2.255862749e-07
|
||||||
|
97 2 -23.68967251 -23.688755 0.0004587573049 0.0006269090495 0.0006251143895 8.455647387e-07
|
||||||
|
98 2 -23.69038245 -23.689312 0.0005352239912 0.000826073741 0.0008290597083 1.434612139e-06
|
||||||
|
99 2 -23.6885155 -23.687388 0.0005637521677 0.001127067737 0.001120237475 2.789972117e-06
|
||||||
|
100 2 -23.69147138 -23.690664 0.0004036885172 0.0006101342417 0.0006109402589 2.333615197e-07
|
||||||
|
101 2 -23.69059185 -23.68941 0.0005909249423 0.0005851627123 0.0005883553348 1.578374866e-06
|
||||||
|
102 2 -23.69082355 -23.690035 0.0003942736357 0.0008795917739 0.0008810062429 8.322936553e-07
|
||||||
|
103 2 -23.69101815 -23.690015 0.0005015752118 0.0008420115266 0.0008450195264 1.339974338e-06
|
||||||
|
104 2 -23.6915919 -23.690752 0.0004199489474 0.0005974769534 0.0005996415596 9.70832204e-07
|
||||||
|
105 2 -23.69060481 -23.689825 0.0003899071047 0.0008774615458 0.0008800215906 1.681763497e-06
|
||||||
|
106 2 -23.69149833 -23.690562 0.0004681669348 0.0008527073264 0.0008560011682 1.112325585e-06
|
||||||
|
107 2 -23.69145561 -23.690622 0.0004168042562 0.0008363622912 0.0008390017878 8.931080404e-07
|
||||||
|
108 2 -23.68965306 -23.688764 0.0004445309599 0.0008936261428 0.0008910185183 1.309260409e-06
|
||||||
|
109 2 -23.69077552 -23.690011 0.0003822599475 0.000620379228 0.0006194287691 3.13320397e-07
|
||||||
|
110 2 -23.68867102 -23.687696 0.000487511551 0.00108606805 0.001087589996 1.326985668e-06
|
||||||
|
111 2 -23.69172933 -23.691019 0.0003551640965 0.000852012982 0.0008540035129 9.847228238e-07
|
||||||
|
112 2 -23.68991099 -23.689025 0.0004429972401 6.462272267e-07 0 2.557212251e-07
|
||||||
|
113 2 -23.69080506 -23.689952 0.0004265320817 7.01277621e-07 0 2.758977153e-07
|
||||||
|
114 2 -23.69152793 -23.69061 0.0004589649051 0.0008542964546 0.0008580011655 1.338538453e-06
|
||||||
|
115 2 -23.69153556 -23.690595 0.0004702784057 0.0008679746125 0.0008680069124 6.687400365e-07
|
||||||
|
116 2 -23.69117399 -23.690231 0.0004714925881 0.0005924022792 0.0005925892338 1.259966552e-07
|
||||||
|
117 2 -23.69139497 -23.690469 0.0004629847699 0.0008486905112 0.0008500294113 6.345373178e-07
|
||||||
|
118 2 -23.69122801 -23.690482 0.0003730074478 0.0008734799561 0.0008740102974 2.172848871e-07
|
||||||
|
119 2 -23.69055118 -23.689613 0.0004690900383 0.0008237357642 0.0008320192305 2.927979209e-06
|
||||||
|
120 2 -23.68847553 -23.687426 0.0005247674818 0.00109373942 0.00109577735 8.309003636e-07
|
||||||
|
121 2 -23.69041353 -23.689562 0.0004257635066 0.0006210722843 0.0006265237426 1.574787587e-06
|
||||||
|
122 2 -23.69137916 -23.6904 0.0004895816263 3.712921572e-07 0 1.509058152e-07
|
||||||
|
123 2 -23.69152028 -23.690561 0.0004796420104 0.0005964910689 0.0005982273815 1.201534101e-06
|
||||||
|
124 2 -23.69012376 -23.689107 0.0005083815771 0.0008124995056 0.0008180073349 1.978492784e-06
|
||||||
|
125 2 -23.69112303 -23.690145 0.0004890142327 0.0008742243294 0.0008740766557 1.981009549e-06
|
||||||
|
126 2 -23.6913827 -23.690482 0.0004503495661 0.0005944562314 0.0005939983165 2.226897955e-07
|
||||||
|
127 2 -23.69071568 -23.689864 0.0004258395345 0.0008855409145 0.0008860124153 7.974979118e-07
|
||||||
|
# Elastic_FCC.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
128 4 -46.43709855 -46.437936 0.0002093612883 0.0008950060736 0.001265949446 0.000146452977
|
||||||
|
129 4 -46.4407039 -46.438504 0.0005499748573 0.000997595139 0.001492549497 0.0001384061782
|
||||||
|
130 4 -46.43497365 -46.436378 0.0003510862834 0.0005521282519 0.000810592376 9.989142068e-05
|
||||||
|
131 4 -46.44077415 -46.441551 0.0001942119059 0.001132198228 0.001283675193 6.296962032e-05
|
||||||
|
132 4 -46.41517164 -46.416957 0.0004463405792 0.0009179900208 0.001186145859 8.226328068e-05
|
||||||
|
133 4 -46.43849879 -46.440495 0.0004990525813 0.001000780392 0.001212440514 6.935589607e-05
|
||||||
|
134 4 -46.43777706 -46.437972 4.873549652e-05 0.001389269894 0.002358226452 0.0002414826841
|
||||||
|
135 4 -46.44772061 -46.44586 0.0004651531137 0.001363793596 0.002033949852 0.0001874007898
|
||||||
|
136 4 -46.43566097 -46.435744 2.075817254e-05 0.000953167535 0.001690849491 0.0002499304679
|
||||||
|
137 4 -46.4397151 -46.438209 0.00037652527 0.0008871613375 0.001160049999 6.827988406e-05
|
||||||
|
138 4 -46.42609455 -46.42629 4.886318637e-05 0.0005556350354 0.0005297018029 1.216514421e-05
|
||||||
|
139 4 -46.44149051 -46.443301 0.000452621879 0.001132511065 0.001818421568 0.0001734412183
|
||||||
|
140 4 -46.43896893 -46.439002 8.267057767e-06 0.00117987933 0.001416973535 6.937475084e-05
|
||||||
|
141 4 -46.43123556 -46.432438 0.0003006109725 0.001147766863 0.001010469198 6.008541597e-05
|
||||||
|
142 4 -46.41017485 -46.412654 0.0006197881873 0.001371501038 0.001801959766 0.0001610014005
|
||||||
|
143 4 -46.44246774 -46.443231 0.0001908139315 0.0008879090598 0.001691590967 0.0001867981606
|
||||||
|
144 4 -46.43057135 -46.431513 0.0002354125917 0.001455115673 0.001680544852 7.970584941e-05
|
||||||
|
145 4 -46.43314849 -46.435608 0.0006148762889 0.000895665118 0.0009593039143 1.661567686e-05
|
||||||
|
146 4 -46.43895751 -46.437689 0.0003171274211 0.001001645194 0.001217708504 8.864742137e-05
|
||||||
|
147 4 -46.42711221 -46.428447 0.0003336986888 0.001053852558 0.002060081552 0.0002791878112
|
||||||
|
148 4 -46.43182739 -46.432255 0.0001069024683 0.0007125257042 0.0006274201144 7.371629444e-05
|
||||||
|
149 4 -46.44177162 -46.442315 0.0001358457811 0.001140464208 0.002424436842 0.0003371036569
|
||||||
|
150 4 -46.43717254 -46.436613 0.0001398846117 0.0005515470177 0.0005321240457 4.259807028e-05
|
||||||
|
151 4 -46.43004027 -46.430825 0.0001961820031 0.001008903044 0.001399987143 0.0001075255526
|
||||||
|
152 4 -46.43208405 -46.43312 0.0002589878074 0.0005518527942 0.0007272771136 5.274203403e-05
|
||||||
|
153 4 -46.43371444 -46.434347 0.0001581399218 0.0008969170063 0.001284451634 0.0001164513128
|
||||||
|
154 4 -46.42879982 -46.430573 0.0004432945175 0.0009069765603 0.001315746176 0.0001014266169
|
||||||
|
155 4 -46.447298 -46.445665 0.0004082491075 0.001210138531 0.00180789159 0.0001638463617
|
||||||
|
156 4 -46.43544342 -46.435898 0.0001136443164 0.0008978232764 0.001869300939 0.0002335504189
|
||||||
|
157 4 -46.44021163 -46.442107 0.0004738420888 0.0007064273171 0.0006020930161 3.471659428e-05
|
||||||
|
158 4 -46.43498956 -46.434432 0.0001393900254 0.0009533481634 0.001092982159 7.242855195e-05
|
||||||
|
159 4 -46.43803609 -46.436308 0.0004320214507 0.001263659401 0.001839150891 0.0001727461182
|
||||||
|
160 4 -46.42268734 -46.423938 0.0003126639814 0.001014412723 0.001463463016 0.0001717552705
|
||||||
|
161 4 -46.42662921 -46.428115 0.0003714479779 0.0007136207343 0.0008584497656 6.405723356e-05
|
||||||
|
162 4 -46.42531434 -46.4269 0.0003964157023 0.001206355291 0.001845719914 0.0002046485935
|
||||||
|
163 4 -46.42224822 -46.421142 0.0002765553485 0.001156356337 0.001309150106 4.994080216e-05
|
||||||
|
164 4 -46.4302643 -46.432233 0.0004921740977 0.0007882965793 0.0007253109678 2.466489667e-05
|
||||||
|
165 4 -46.43017474 -46.429408 0.0001916838665 0.0008990219519 0.001068327665 6.20865224e-05
|
||||||
|
166 4 -46.44541887 -46.445145 6.846696931e-05 0.001028604655 0.001776038288 0.0001975508878
|
||||||
|
167 4 -46.43410132 -46.435868 0.0004416694333 0.00126629656 0.002376074704 0.000327900749
|
||||||
|
168 4 -46.43919494 -46.439663 0.000117015505 0.0005441673063 0.001119403413 0.0001039537782
|
||||||
|
169 4 -46.42584101 -46.428287 0.0006114965752 0.001286554786 0.001277000392 3.606394767e-05
|
||||||
|
170 4 -46.42254993 -46.424584 0.0005085169742 0.0007166928162 0.0008032957114 3.058247108e-05
|
||||||
|
171 4 -46.41053526 -46.413045 0.0006274343113 0.001077488513 0.001248322074 4.395077903e-05
|
||||||
|
172 4 -46.43440112 -46.436994 0.0006482188049 0.0009567631791 0.001331939188 0.0001491134555
|
||||||
|
173 4 -46.44377744 -46.443604 4.335960636e-05 0.0009956177543 0.001177046303 8.761451233e-05
|
||||||
|
174 4 -46.44028269 -46.439718 0.0001411721588 9.067047531e-07 0 2.475505668e-07
|
||||||
|
175 4 -46.43723548 -46.435527 0.0004271210489 0.001133620592 0.0009338393866 8.014318869e-05
|
||||||
|
176 4 -46.43396161 -46.434787 0.0002063463028 0.001150111497 0.00117329195 4.934566521e-05
|
||||||
|
177 4 -46.43612253 -46.434929 0.0002983827305 0.001267527163 0.001349491756 5.093505267e-05
|
||||||
|
178 4 -46.42638491 -46.426499 2.852212041e-05 0.001164859731 0.001248937949 4.347948673e-05
|
||||||
|
179 4 -46.43717201 -46.437025 3.675291261e-05 0.0007725497049 0.000938418883 6.831038145e-05
|
||||||
|
180 4 -46.4281895 -46.428937 0.0001868753733 0.001151244017 0.001286352984 4.994280583e-05
|
||||||
|
181 4 -46.44116364 -46.442516 0.0003380888012 0.0007032389703 0.00094855469 0.000108860383
|
||||||
|
182 4 -46.42978258 -46.428736 0.000261644323 0.001009630039 0.001424321593 0.0001089615374
|
||||||
|
183 4 -46.43305551 -46.433359 7.587324757e-05 0.001156683005 0.001276381604 4.128762871e-05
|
||||||
|
184 4 -46.44006475 -46.438799 0.0003164387002 0.0007752996484 0.0008186940821 3.548756759e-05
|
||||||
|
185 4 -46.44169053 -46.441993 7.561811334e-05 0.0008970971352 0.001887735151 0.000222339744
|
||||||
|
186 4 -46.43727222 -46.439033 0.0004401950631 0.0007708721421 0.000821568013 4.107006528e-05
|
||||||
|
187 4 -46.43632517 -46.436967 0.0001604569693 0.001052390429 0.001482323514 0.0001388091175
|
||||||
|
188 4 -46.42718259 -46.427245 1.560321473e-05 0.001072419719 0.001293885621 7.709436807e-05
|
||||||
|
189 4 -46.43874841 -46.438046 0.0001756028841 0.001260671466 0.001627288542 0.0001002073731
|
||||||
|
190 4 -46.41877429 -46.420083 0.0003271766028 0.001421603027 0.002395244873 0.0003233098337
|
||||||
|
191 4 -46.44621445 -46.445247 0.0002418621169 0.0009904379233 0.001219330964 5.687300364e-05
|
||||||
|
192 4 -46.44511464 -46.446044 0.0002323405647 0.0008790841215 0.001305329077 0.0001107509546
|
||||||
|
193 4 -46.43564394 -46.434472 0.0002929855068 0.0008903788205 0.0008323340675 4.743676385e-05
|
||||||
|
194 4 -46.44317175 -46.44458 0.0003520614781 0.0007034017538 0.0009744208536 5.172011109e-05
|
||||||
|
195 4 -46.44087095 -46.441776 0.0002262619087 0.001139223456 0.001339231869 8.765048343e-05
|
||||||
|
196 4 -46.43719327 -46.436389 0.0002010663787 0.001277509155 0.001786741168 0.0001303767139
|
||||||
|
197 4 -46.44563996 -46.446416 0.0001940092562 0.000700739078 0.0006588778339 5.645492682e-05
|
||||||
|
198 4 -46.44980864 -46.449806 6.612381167e-07 0.001232827144 0.002135055034 0.000238485636
|
||||||
|
199 4 -46.42466674 -46.427189 0.000630565232 0.001011828268 0.001050788276 2.797047063e-05
|
||||||
|
200 4 -46.42588994 -46.427857 0.0004917661001 0.00101091552 0.001487666629 0.0001398462851
|
||||||
|
201 4 -46.44273693 -46.44004 0.0006742322248 0.0007050797939 0.000757202747 2.506453736e-05
|
||||||
|
202 4 -46.43659247 -46.437214 0.0001553826468 0.0008924047139 0.001505586265 0.0001475570783
|
||||||
|
203 4 -46.42189527 -46.422628 0.0001831832406 0.0009120248401 0.001601713458 0.000220735026
|
||||||
|
204 4 -46.44387014 -46.443535 8.378488419e-05 0.001253187877 0.001590304373 0.0001006146179
|
||||||
|
205 4 -46.4386991 -46.439922 0.0003057250066 0.001138308596 0.001530493385 0.0001018467448
|
||||||
|
206 4 -46.4373267 -46.437675 8.707593122e-05 0.001448336679 0.002440246094 0.0003149340449
|
||||||
|
207 4 -46.44459348 -46.445558 0.0002411298298 0.0008716896548 0.00113392416 7.56133778e-05
|
||||||
|
208 4 -46.43888137 -46.439106 5.615857123e-05 0.001259801506 0.001830731002 0.0001709221809
|
||||||
|
209 4 -46.44452218 -46.443073 0.0003622950507 0.0005355234286 0.0005766870902 1.79131694e-05
|
||||||
|
210 4 -46.44072829 -46.4397 0.0002570731957 0.0008912596243 0.001204174406 7.190944969e-05
|
||||||
|
211 4 -46.43632905 -46.436374 1.123662554e-05 0.001004541694 0.001461656594 0.0001640759015
|
||||||
|
212 4 -46.42622449 -46.426557 8.312803221e-05 0.0009090508284 0.001359624213 9.61864457e-05
|
||||||
|
213 4 -46.43334095 -46.434009 0.0001670113496 0.001064727188 0.001391131194 0.0001118380498
|
||||||
|
214 4 -46.43528491 -46.436262 0.0002442731151 0.001381671346 0.002503347159 0.0002862586044
|
||||||
|
215 4 -46.43302209 -46.434505 0.0003707284248 0.001050895839 0.001041637173 1.89496147e-05
|
||||||
|
216 4 -46.43866543 -46.438768 2.564310569e-05 0.001038218766 0.001098285027 4.514347826e-05
|
||||||
|
217 4 -46.43867092 -46.440254 0.0003957707004 0.0005510961941 0.0006069892915 4.783704875e-05
|
||||||
|
218 4 -46.42481604 -46.42286 0.0004890088296 0.0005673661233 0.0007365242698 6.506186378e-05
|
||||||
|
219 4 -46.41707211 -46.418078 0.0002514713405 0.001292943112 0.002028412187 0.0002017017778
|
||||||
|
220 4 -46.44058128 -46.440513 1.707010597e-05 0.0008917164568 0.001158189967 9.459267259e-05
|
||||||
|
221 4 -46.40786735 -46.409824 0.0004891615343 0.0009159953828 0.001759573812 0.0002027400844
|
||||||
|
222 4 -46.44176165 -46.440329 0.0003581620037 0.0007050786772 0.0009534044263 7.330941275e-05
|
||||||
|
223 4 -46.43764613 -46.43773 2.096713934e-05 0.0007747180798 0.000926180328 6.358620118e-05
|
||||||
|
224 4 -46.41646676 -46.416525 1.456051792e-05 0.0007183861299 0.0007573664899 3.367542767e-05
|
||||||
|
225 4 -46.44086814 -46.440293 0.0001437847792 0.0008909027165 0.0007725386722 2.803789995e-05
|
||||||
|
226 4 -46.44027214 -46.43839 0.0004705341364 0.000707862255 0.0005612022808 3.305825174e-05
|
||||||
|
227 4 -46.44117428 -46.438916 0.0005645709574 0.0008843760681 0.001650878554 0.0001728225821
|
||||||
|
# GSF_110.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
228 24 -278.9717069 -279.068761 0.00404392159 1.716820058 1.756353161 0.02195806777
|
||||||
|
229 24 -279.8354387 -279.784296 0.002130947259 0.8360146768 0.9057668891 0.02306494032
|
||||||
|
230 24 -279.920921 -279.901657 0.0008026665456 0.2958425102 0.001565946359 0.01411644012
|
||||||
|
231 24 -279.6113309 -279.584238 0.001128868858 1.136927341 1.035572248 0.02681094686
|
||||||
|
232 24 -279.8354404 -279.784283 0.002131557037 0.8360110766 0.9056396189 0.0230536352
|
||||||
|
233 24 -279.3024349 -279.302158 1.153693867e-05 1.736732164 1.771965137 0.0337612822
|
||||||
|
234 24 -279.5958842 -279.55564 0.001676842348 1.457718728 1.405626506 0.02601747541
|
||||||
|
235 24 -279.1575825 -279.246939 0.003723188855 0.7701800349 0.4813964151 0.04047321686
|
||||||
|
236 24 -279.3024374 -279.302157 1.168449864e-05 1.736735452 1.771953347 0.03376037562
|
||||||
|
237 24 -279.1575945 -279.246935 0.003722519724 0.7692674812 0.4809484798 0.04044518496
|
||||||
|
238 24 -279.9208868 -279.896025 0.001035908286 0.2963183655 0.01060549839 0.01410249268
|
||||||
|
239 24 -279.6115694 -279.584237 0.001138851225 1.137705592 1.035836121 0.02686761868
|
||||||
|
240 24 -279.0645289 -279.124427 0.002495753535 1.763755884 1.809545887 0.03536481445
|
||||||
|
241 24 -279.3562358 -279.379366 0.0009637580399 1.070359709 0.8982692706 0.03586364626
|
||||||
|
242 24 -279.3561336 -279.37937 0.0009681812755 1.070186817 0.898081355 0.03582333417
|
||||||
|
243 24 -279.0645273 -279.124427 0.002495821471 1.76375235 1.809523374 0.03536506787
|
||||||
|
244 24 -279.920921 -279.901657 0.0008026665457 0.2958425115 0.001570374478 0.01411414901
|
||||||
|
245 24 -279.835369 -279.79264 0.001780376458 0.7694167211 0.8392614852 0.02365582641
|
||||||
|
246 24 -279.9208868 -279.896025 0.001035908286 0.2963183642 0.01060243293 0.01410272845
|
||||||
|
247 24 -279.0819585 -279.206496 0.005189062307 0.5487881184 0.005326518563 0.03225762846
|
||||||
|
248 24 -279.5958869 -279.55564 0.001676953548 1.457718908 1.4056319 0.0260184492
|
||||||
|
249 24 -279.8353874 -279.79264 0.00178114169 0.7694019544 0.8392625708 0.02365755724
|
||||||
|
# GSF_112.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
250 30 -345.1958147 -345.175835 0.0006659891847 1.417828523 1.057395322 0.04924265533
|
||||||
|
251 30 -346.4091655 -346.361714 0.00158171544 1.014644749 1.220284939 0.04659092137
|
||||||
|
252 30 -345.9623041 -345.795524 0.00555933642 1.67846042 2.112860875 0.06265038152
|
||||||
|
253 30 -345.1047773 -345.164602 0.001994155137 1.81758407 1.765832199 0.05258058282
|
||||||
|
254 30 -346.5687926 -346.593523 0.0008243469243 0.5266157132 0.01148867129 0.03755503081
|
||||||
|
255 30 -346.4165138 -346.396186 0.000677592277 1.101956155 0.9954683928 0.04399110273
|
||||||
|
256 30 -345.2521555 -345.319406 0.002241683384 2.024012114 1.772040852 0.05936121329
|
||||||
|
257 30 -345.5898529 -345.594794 0.0001647017128 2.048144748 1.516014157 0.06040124074
|
||||||
|
258 30 -346.0297766 -345.98566 0.001470553801 1.767327567 1.406252265 0.0524370388
|
||||||
|
259 30 -345.5053827 -345.383994 0.004046291647 1.336428827 0.963574308 0.05104898331
|
||||||
|
260 30 -346.5686343 -346.582564 0.0004643235194 0.5264211967 0.0126740587 0.03760970063
|
||||||
|
261 30 -345.4208874 -345.452139 0.001041721437 3.011664984 2.787719406 0.06345649604
|
||||||
|
262 30 -346.5687923 -346.593523 0.0008243564189 0.5266290267 0.01148834 0.03755658657
|
||||||
|
263 30 -345.4303119 -345.281949 0.004945431293 1.947208693 1.873142686 0.05337068276
|
||||||
|
264 30 -345.9593201 -345.928661 0.001021971125 2.36272379 2.100874472 0.0500210761
|
||||||
|
265 30 -345.0137679 -345.111657 0.003262969466 3.193781636 3.358068319 0.0653642582
|
||||||
|
266 30 -346.4078757 -346.367123 0.00135842305 1.085591177 1.335797131 0.04639233515
|
||||||
|
267 30 -346.5685865 -346.582565 0.000465950677 0.5264876602 0.01254743735 0.03760888491
|
||||||
|
268 30 -344.8663405 -344.91356 0.00157398253 2.930409434 3.441834403 0.06926997464
|
||||||
|
269 30 -345.9709087 -345.836703 0.00447352268 1.391835322 1.608769148 0.05570538969
|
||||||
|
270 30 -345.0229889 -344.984307 0.001289396737 2.372017585 2.542628782 0.05571754983
|
||||||
|
271 30 -346.4089446 -346.393931 0.0005004538568 1.297845709 1.211680725 0.04319349627
|
||||||
|
# Liquid.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
272 100 -1105.559726 -1105.601723 0.0004199685213 30.70196318 31.39853886 0.2273901981
|
||||||
|
273 100 -1099.629534 -1099.673012 0.0004347839505 31.9864667 32.03167218 0.2226202822
|
||||||
|
274 100 -1121.431681 -1121.31506 0.001166208152 21.23863487 20.81076453 0.2037539182
|
||||||
|
# Surface.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
275 24 -279.9208871 -279.911828 0.0003774638802 0.296319206 0.002753093533 0.01433131366
|
||||||
|
276 48 -554.2414777 -555.359452 0.02329113138 1.363109763 0.003020630398 0.05738251122
|
||||||
|
277 40 -459.5808396 -459.216162 0.009116939427 3.331498127 5.0461364 0.07877996732
|
||||||
|
278 40 -460.5932468 -461.144076 0.01377073069 0.885446861 0.005582740008 0.03813346389
|
||||||
|
279 24 -279.8214987 -279.635146 0.007764695863 0.9820115882 1.288799837 0.01857542284
|
||||||
|
280 30 -346.5687934 -346.592525 0.000791054458 0.5266151802 0.008446203407 0.03726635334
|
||||||
|
281 30 -346.0051972 -345.744506 0.008689705343 2.2667395 3.124961367 0.06591070418
|
||||||
|
# Volume_A15.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
282 8 -67.00264006 -66.990732 0.001488507429 1.215939804e-14 0 2.243358855e-15
|
||||||
|
283 8 -72.95775649 -72.957807 6.314313802e-06 8.336427488e-14 0 1.123457519e-14
|
||||||
|
284 8 -94.15079086 -94.145745 0.0006307320297 1.643238761e-14 0 2.292400473e-15
|
||||||
|
285 8 -94.55576973 -94.554682 0.0001359665592 8.781810015e-15 0 1.347934763e-15
|
||||||
|
286 8 -79.41651001 -79.438363 0.002731624081 2.791146139e-14 0 4.283068402e-15
|
||||||
|
287 8 -69.63190551 -69.627817 0.0005110639107 2.797159709e-15 0 4.945407509e-16
|
||||||
|
288 8 -82.61402421 -82.604907 0.001139651578 5.50518588e-15 0 8.533393899e-16
|
||||||
|
289 8 14.88715331 14.89048 0.0004158363277 2.277623074e-13 0 3.606918366e-14
|
||||||
|
290 8 -94.356027 -94.367599 0.001446500568 1.370656518e-14 0 1.897531383e-15
|
||||||
|
291 8 -89.24943611 -89.248227 0.0001511386032 1.664774127e-14 0 2.375992921e-15
|
||||||
|
292 8 -87.22359359 -87.211997 0.001449574005 7.983033839e-15 0 1.375635716e-15
|
||||||
|
293 8 -93.64917628 -93.66897 0.002474215442 2.161830962e-15 0 3.67529118e-16
|
||||||
|
294 8 -7.974970933 -7.989166 0.001774383436 5.099416125e-13 0 6.946546112e-14
|
||||||
|
295 8 -84.99735699 -84.982834 0.001815374179 2.170443421e-15 0 3.781697178e-16
|
||||||
|
296 8 -92.51696438 -92.536373 0.002426077641 3.718860295e-14 0 5.973231169e-15
|
||||||
|
297 8 -26.79883513 -26.77612 0.002839390901 2.233715834e-13 0 3.517493235e-14
|
||||||
|
298 8 -77.53738471 -77.544107 0.0008402860664 4.491324709e-15 0 6.054184931e-16
|
||||||
|
299 8 -80.11476756 -80.114217 6.882047834e-05 5.913998758e-15 0 9.669637776e-16
|
||||||
|
300 8 -42.12903277 -42.143041 0.00175102843 2.422750345e-13 0 3.585193613e-14
|
||||||
|
301 8 -91.02990945 -91.040671 0.001345193709 6.975614512e-15 0 1.271552308e-15
|
||||||
|
302 8 -84.50933128 -84.499231 0.001262535287 7.403156156e-14 0 1.406889651e-14
|
||||||
|
303 8 -61.79844785 -61.825173 0.00334064406 6.607450367e-15 0 1.159662644e-15
|
||||||
|
304 8 -91.13057634 -91.156873 0.003287081921 4.951266629e-15 0 8.926959288e-16
|
||||||
|
305 8 -54.64916673 -54.658744 0.001197159343 1.762087937e-13 0 2.65881147e-14
|
||||||
|
306 8 -72.27319254 -72.277255 0.000507807722 1.012753197e-15 0 1.548963504e-16
|
||||||
|
307 8 -74.91471828 -74.923334 0.001076965039 5.031158658e-15 0 8.218252467e-16
|
||||||
|
308 8 -64.81833234 -64.798066 0.002533292377 2.413198886e-14 0 3.886792508e-15
|
||||||
|
309 8 -93.03489737 -93.048342 0.001680578381 1.933770811e-14 0 2.823007783e-15
|
||||||
|
310 8 -64.39098016 -64.38702 0.0004950203573 5.491439235e-15 0 7.035387897e-16
|
||||||
|
311 8 -88.36401111 -88.352871 0.001392513469 2.448818319e-14 0 4.111150078e-15
|
||||||
|
# Volume_BCC.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
312 2 -16.76594324 -16.763625 0.001159120926 6.976263305e-16 0 2.428612866e-16
|
||||||
|
313 2 16.313727 16.314145 0.0002090019872 8.554299543e-13 0 3.258747439e-13
|
||||||
|
314 2 -21.21034404 -21.209071 0.0006365184639 6.640073969e-15 0 2.236638531e-15
|
||||||
|
315 2 -15.78459679 -15.780524 0.002036394156 5.203101774e-14 0 1.833927975e-14
|
||||||
|
316 2 -18.99841037 -19.002205 0.001897313323 1.54524867e-14 0 5.273488075e-15
|
||||||
|
317 2 -22.62451928 -22.620568 0.001975641435 2.616505909e-15 0 8.627358087e-16
|
||||||
|
318 2 4.098164524 4.096885 0.0006397621932 1.343238339e-13 0 4.308474873e-14
|
||||||
|
319 2 56.26275599 56.26276 2.005140033e-06 4.519068948e-12 0 1.619606237e-12
|
||||||
|
320 2 -22.58944013 -22.585113 0.002163564374 5.342497709e-16 0 1.665334537e-16
|
||||||
|
321 2 -21.79724015 -21.795501 0.0008695727187 1.356336346e-15 0 5.088522196e-16
|
||||||
|
322 2 33.11015633 33.110078 3.916319966e-05 9.447550921e-13 0 3.146094496e-13
|
||||||
|
323 2 -20.88315873 -20.885998 0.001419633105 7.79136136e-16 0 2.683038976e-16
|
||||||
|
324 2 -23.59568896 -23.601336 0.002823519876 1.786193989e-15 0 4.786425072e-16
|
||||||
|
325 2 -23.20858072 -23.207313 0.0006338593044 1.587616402e-15 0 5.168500994e-16
|
||||||
|
326 2 -19.89310508 -19.898089 0.002491959911 5.484204741e-15 0 2.212350673e-15
|
||||||
|
327 2 -23.40543383 -23.405474 2.008348612e-05 1.53358588e-15 0 5.31475905e-16
|
||||||
|
328 2 -4.78389031 -4.781324 0.001283154883 1.032154003e-13 0 2.824014171e-14
|
||||||
|
329 2 -18.86311291 -18.864936 0.0009115426575 7.879846534e-16 0 3.053113318e-16
|
||||||
|
330 2 -17.81642586 -17.813086 0.001669928234 3.605555037e-16 0 9.945747929e-17
|
||||||
|
331 2 -11.19369732 -11.197201 0.001751838472 4.930421981e-14 0 1.82568081e-14
|
||||||
|
332 2 -23.68308621 -23.696705 0.00680939721 1.854348399e-15 0 6.493648212e-16
|
||||||
|
# Volume_FCC.xyz
|
||||||
|
config # atoms energy DFT energy energy error force DFT force force error
|
||||||
|
333 4 -19.07363593 -19.075994 0.0005895165228 4.539228243e-14 0 9.571047658e-15
|
||||||
|
334 4 -34.87911159 -34.873619 0.001373146366 4.198460887e-16 0 9.425330886e-17
|
||||||
|
335 4 -43.95312211 -43.950003 0.0007797776247 2.024630393e-15 0 4.763261544e-16
|
||||||
|
336 4 -40.99484531 -40.991909 0.0007340787492 7.390350347e-15 0 1.496325488e-15
|
||||||
|
337 4 -43.44688588 -43.453929 0.001760780713 4.008514517e-15 0 1.003087756e-15
|
||||||
|
338 4 -42.69057262 -42.686077 0.00112390473 2.201304978e-15 0 5.507566336e-16
|
||||||
|
339 4 -33.2256766 -33.224653 0.0002559009775 2.053725049e-16 0 5.088522196e-17
|
||||||
|
340 4 -26.86518979 -26.862709 0.0006201985978 3.140235603e-14 0 7.073764388e-15
|
||||||
|
341 4 -25.52095379 -25.519883 0.000267698747 6.385007894e-16 0 1.350193105e-16
|
||||||
|
342 4 3.462101351 3.463071 0.0002424122902 9.859120235e-14 0 2.313607928e-14
|
||||||
|
343 4 -31.59322682 -31.59595 0.0006807955537 2.683163594e-16 0 6.85215773e-17
|
||||||
|
344 4 -45.10086835 -45.100466 0.0001005869681 1.851345213e-15 0 4.233676619e-16
|
||||||
|
345 4 -46.05341345 -46.052258 0.0002888617397 5.706396539e-16 0 1.230208065e-16
|
||||||
|
346 4 -29.99832747 -30.001189 0.000715381888 4.217055326e-16 0 9.772275581e-17
|
||||||
|
347 4 -22.85257323 -22.8504 0.0005433065144 5.289057803e-16 0 1.249000903e-16
|
||||||
|
348 4 -9.165925355 -9.164691 0.0003085886251 6.994099953e-14 0 1.740903428e-14
|
||||||
|
349 4 -24.14844551 -24.150343 0.0004743734227 3.331030455e-16 0 7.459310947e-17
|
||||||
|
350 4 -46.43546878 -46.426795 0.002168446119 3.110946892e-15 0 8.45388574e-16
|
||||||
|
351 4 -28.4512672 -28.451145 3.054899355e-05 7.027034849e-15 0 2.024133176e-15
|
||||||
|
352 4 40.34134283 40.341566 5.579222461e-05 4.132267104e-13 0 1.032726433e-13
|
||||||
|
353 4 19.61887601 19.617912 0.0002410019119 1.957059783e-13 0 4.973561211e-14
|
||||||
|
354 4 -26.95747285 -26.954384 0.0007722115981 4.151755412e-16 0 1.006139616e-16
|
||||||
|
355 4 -46.33491981 -46.323696 0.002805952031 2.472781231e-15 0 6.375108774e-16
|
||||||
|
356 4 -45.83316789 -45.828947 0.001055221357 1.149213664e-14 0 3.283108739e-15
|
||||||
|
357 4 -38.16058672 -38.16029 7.417901943e-05 5.394515869e-16 0 1.214306433e-16
|
||||||
|
358 4 -32.91257361 -32.919741 0.001791847013 3.667266479e-14 0 9.583190722e-15
|
||||||
|
359 4 -41.2675262 -41.272675 0.001287200608 1.447869656e-14 0 4.164533482e-15
|
||||||
|
360 4 -39.74460491 -39.753322 0.002179272067 5.980937198e-16 0 1.292283933e-16
|
||||||
|
361 4 -37.55548161 -37.547435 0.002011651484 1.56813803e-14 0 3.793478841e-15
|
||||||
|
362 4 -36.53186907 -36.52595 0.00147976637 2.125160163e-16 0 4.741577501e-17
|
||||||
|
363 4 -45.01550152 -45.016087 0.0001463706371 1.97327102e-15 0 4.891920202e-16
|
||||||
20
examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod
Normal file
20
examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014
|
||||||
|
Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461
|
||||||
|
Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471
|
||||||
|
Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002
|
||||||
|
Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163
|
||||||
|
GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765
|
||||||
|
GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350
|
||||||
|
Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109
|
||||||
|
Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123
|
||||||
|
Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000
|
||||||
|
Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000
|
||||||
|
Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
All files 363 4224 0.001053 0.002171 0.059051 0.106960
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
**************** End of Error Analysis for the Training Data Set ****************
|
||||||
5
examples/PACKAGES/pod/Ta_Quadratic/in.fitpod
Normal file
5
examples/PACKAGES/pod/Ta_Quadratic/in.fitpod
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
# Demonstrate fitpod for POD potential
|
||||||
|
|
||||||
|
units metal
|
||||||
|
fitpod Ta_param.pod Ta_data.pod
|
||||||
|
|
||||||
47
examples/PACKAGES/pod/Ta_Quadratic/in.pod
Normal file
47
examples/PACKAGES/pod/Ta_Quadratic/in.pod
Normal file
@ -0,0 +1,47 @@
|
|||||||
|
# Demonstrate POD Ta potential
|
||||||
|
|
||||||
|
# Initialize simulation
|
||||||
|
|
||||||
|
variable nsteps index 100
|
||||||
|
variable nrep equal 4
|
||||||
|
variable a equal 3.316
|
||||||
|
units metal
|
||||||
|
|
||||||
|
# generate the box and atom positions using a BCC lattice
|
||||||
|
|
||||||
|
variable nx equal ${nrep}
|
||||||
|
variable ny equal ${nrep}
|
||||||
|
variable nz equal ${nrep}
|
||||||
|
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice bcc $a
|
||||||
|
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||||
|
create_box 1 box
|
||||||
|
create_atoms 1 box
|
||||||
|
|
||||||
|
mass 1 180.88
|
||||||
|
|
||||||
|
|
||||||
|
# POD potential
|
||||||
|
pair_style pod
|
||||||
|
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
|
||||||
|
|
||||||
|
# Setup output
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_modify norm yes
|
||||||
|
|
||||||
|
# Set up NVE run
|
||||||
|
|
||||||
|
timestep 0.5e-3
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify once no every 1 delay 0 check yes
|
||||||
|
|
||||||
|
# Run MD
|
||||||
|
|
||||||
|
velocity all create 300.0 4928459 loop geom
|
||||||
|
fix 1 all nve
|
||||||
|
run ${nsteps}
|
||||||
|
|
||||||
|
|
||||||
114
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.1
Normal file
114
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.1
Normal file
@ -0,0 +1,114 @@
|
|||||||
|
LAMMPS (3 Nov 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# Demonstrate fitpod for POD potential
|
||||||
|
|
||||||
|
units metal
|
||||||
|
fitpod Ta_param.pod Ta_data.pod
|
||||||
|
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||||
|
**************** Begin of POD Potentials ****************
|
||||||
|
species: Ta
|
||||||
|
periodic boundary conditions: 1 1 1
|
||||||
|
inner cut-off radius: 1
|
||||||
|
outer cut-off radius: 5
|
||||||
|
bessel polynomial degree: 3
|
||||||
|
inverse polynomial degree: 6
|
||||||
|
one-body potential: 1
|
||||||
|
two-body potential: 3 6 6
|
||||||
|
three-body potential: 3 6 5 5
|
||||||
|
four-body SNAP potential: 0 0
|
||||||
|
quadratic POD potential: 1
|
||||||
|
number of basis functions for one-body potential: 1
|
||||||
|
number of basis functions for two-body potential: 6
|
||||||
|
number of basis functions for three-body potential: 25
|
||||||
|
number of basis functions for four-body potential: 0
|
||||||
|
number of descriptors for one-body potential: 1
|
||||||
|
number of descriptors for two-body potential: 6
|
||||||
|
number of descriptors for three-body potential: 25
|
||||||
|
number of descriptors for four-body potential: 0
|
||||||
|
number of descriptors for quadratic POD potential: 150
|
||||||
|
total number of descriptors for all potentials: 182
|
||||||
|
**************** End of POD Potentials ****************
|
||||||
|
|
||||||
|
**************** Begin of Data File ****************
|
||||||
|
file format: extxyz
|
||||||
|
file extension: xyz
|
||||||
|
path to training data set: ../Ta/XYZ
|
||||||
|
path to test data set: ../Ta/XYZ
|
||||||
|
training fraction: 1
|
||||||
|
test fraction: 1
|
||||||
|
randomize training data set: 1
|
||||||
|
randomize test data set: 1
|
||||||
|
error analysis for training data set: 1
|
||||||
|
error analysis for test data set: 0
|
||||||
|
energy/force calculation for training data set: 0
|
||||||
|
energy/force calculation for test data set: 0
|
||||||
|
fitting weight for energy: 100
|
||||||
|
fitting weight for force: 1
|
||||||
|
fitting weight for stress: 0
|
||||||
|
**************** End of Data File ****************
|
||||||
|
**************** Begin of Training Data Set ****************
|
||||||
|
---------------------------------------------------------------
|
||||||
|
data file | number of configurations | number of atoms
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Displaced_A15.xyz | 9 | 576
|
||||||
|
Displaced_BCC.xyz | 9 | 486
|
||||||
|
Displaced_FCC.xyz | 9 | 432
|
||||||
|
Elastic_BCC.xyz | 100 | 200
|
||||||
|
Elastic_FCC.xyz | 100 | 400
|
||||||
|
GSF_110.xyz | 22 | 528
|
||||||
|
GSF_112.xyz | 22 | 660
|
||||||
|
Liquid.xyz | 3 | 300
|
||||||
|
Surface.xyz | 7 | 236
|
||||||
|
Volume_A15.xyz | 30 | 240
|
||||||
|
Volume_BCC.xyz | 21 | 42
|
||||||
|
Volume_FCC.xyz | 31 | 124
|
||||||
|
---------------------------------------------------------------
|
||||||
|
number of files: 12
|
||||||
|
number of configurations in all files: 363
|
||||||
|
number of atoms in all files: 4224
|
||||||
|
minimum number of atoms: 2
|
||||||
|
maximum number of atoms: 100
|
||||||
|
**************** End of Training Data Set ****************
|
||||||
|
**************** Begin of Memory Allocation ****************
|
||||||
|
maximum number of atoms in periodic domain: 100
|
||||||
|
maximum number of atoms in extended domain: 2700
|
||||||
|
maximum number of neighbors in extended domain: 270000
|
||||||
|
size of double memory: 223201
|
||||||
|
size of int memory: 14709
|
||||||
|
size of descriptor matrix: 182 x 182
|
||||||
|
**************** End of Memory Allocation ****************
|
||||||
|
**************** Begin of Least-Squares Fitting ****************
|
||||||
|
Configuration: # 1
|
||||||
|
Configuration: # 101
|
||||||
|
Configuration: # 201
|
||||||
|
Configuration: # 301
|
||||||
|
**************** End of Least-Squares Fitting ****************
|
||||||
|
**************** Begin of Error Calculation ****************
|
||||||
|
Configuration: # 1
|
||||||
|
Configuration: # 101
|
||||||
|
Configuration: # 201
|
||||||
|
Configuration: # 301
|
||||||
|
**************** End of Error Calculation ****************
|
||||||
|
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014
|
||||||
|
Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461
|
||||||
|
Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471
|
||||||
|
Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002
|
||||||
|
Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163
|
||||||
|
GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765
|
||||||
|
GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350
|
||||||
|
Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109
|
||||||
|
Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123
|
||||||
|
Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000
|
||||||
|
Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000
|
||||||
|
Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
All files 363 4224 0.001053 0.002171 0.059051 0.106960
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
**************** End of Error Analysis for the Training Data Set ****************
|
||||||
|
|
||||||
|
Total wall time: 0:00:01
|
||||||
114
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.4
Normal file
114
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.4
Normal file
@ -0,0 +1,114 @@
|
|||||||
|
LAMMPS (3 Nov 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# Demonstrate fitpod for POD potential
|
||||||
|
|
||||||
|
units metal
|
||||||
|
fitpod Ta_param.pod Ta_data.pod
|
||||||
|
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||||
|
**************** Begin of POD Potentials ****************
|
||||||
|
species: Ta
|
||||||
|
periodic boundary conditions: 1 1 1
|
||||||
|
inner cut-off radius: 1
|
||||||
|
outer cut-off radius: 5
|
||||||
|
bessel polynomial degree: 3
|
||||||
|
inverse polynomial degree: 6
|
||||||
|
one-body potential: 1
|
||||||
|
two-body potential: 3 6 6
|
||||||
|
three-body potential: 3 6 5 5
|
||||||
|
four-body SNAP potential: 0 0
|
||||||
|
quadratic POD potential: 1
|
||||||
|
number of basis functions for one-body potential: 1
|
||||||
|
number of basis functions for two-body potential: 6
|
||||||
|
number of basis functions for three-body potential: 25
|
||||||
|
number of basis functions for four-body potential: 0
|
||||||
|
number of descriptors for one-body potential: 1
|
||||||
|
number of descriptors for two-body potential: 6
|
||||||
|
number of descriptors for three-body potential: 25
|
||||||
|
number of descriptors for four-body potential: 0
|
||||||
|
number of descriptors for quadratic POD potential: 150
|
||||||
|
total number of descriptors for all potentials: 182
|
||||||
|
**************** End of POD Potentials ****************
|
||||||
|
|
||||||
|
**************** Begin of Data File ****************
|
||||||
|
file format: extxyz
|
||||||
|
file extension: xyz
|
||||||
|
path to training data set: ../Ta/XYZ
|
||||||
|
path to test data set: ../Ta/XYZ
|
||||||
|
training fraction: 1
|
||||||
|
test fraction: 1
|
||||||
|
randomize training data set: 1
|
||||||
|
randomize test data set: 1
|
||||||
|
error analysis for training data set: 1
|
||||||
|
error analysis for test data set: 0
|
||||||
|
energy/force calculation for training data set: 0
|
||||||
|
energy/force calculation for test data set: 0
|
||||||
|
fitting weight for energy: 100
|
||||||
|
fitting weight for force: 1
|
||||||
|
fitting weight for stress: 0
|
||||||
|
**************** End of Data File ****************
|
||||||
|
**************** Begin of Training Data Set ****************
|
||||||
|
---------------------------------------------------------------
|
||||||
|
data file | number of configurations | number of atoms
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Displaced_A15.xyz | 9 | 576
|
||||||
|
Displaced_BCC.xyz | 9 | 486
|
||||||
|
Displaced_FCC.xyz | 9 | 432
|
||||||
|
Elastic_BCC.xyz | 100 | 200
|
||||||
|
Elastic_FCC.xyz | 100 | 400
|
||||||
|
GSF_110.xyz | 22 | 528
|
||||||
|
GSF_112.xyz | 22 | 660
|
||||||
|
Liquid.xyz | 3 | 300
|
||||||
|
Surface.xyz | 7 | 236
|
||||||
|
Volume_A15.xyz | 30 | 240
|
||||||
|
Volume_BCC.xyz | 21 | 42
|
||||||
|
Volume_FCC.xyz | 31 | 124
|
||||||
|
---------------------------------------------------------------
|
||||||
|
number of files: 12
|
||||||
|
number of configurations in all files: 363
|
||||||
|
number of atoms in all files: 4224
|
||||||
|
minimum number of atoms: 2
|
||||||
|
maximum number of atoms: 100
|
||||||
|
**************** End of Training Data Set ****************
|
||||||
|
**************** Begin of Memory Allocation ****************
|
||||||
|
maximum number of atoms in periodic domain: 100
|
||||||
|
maximum number of atoms in extended domain: 2700
|
||||||
|
maximum number of neighbors in extended domain: 270000
|
||||||
|
size of double memory: 223201
|
||||||
|
size of int memory: 14709
|
||||||
|
size of descriptor matrix: 182 x 182
|
||||||
|
**************** End of Memory Allocation ****************
|
||||||
|
**************** Begin of Least-Squares Fitting ****************
|
||||||
|
Configuration: # 1
|
||||||
|
Configuration: # 101
|
||||||
|
Configuration: # 201
|
||||||
|
Configuration: # 301
|
||||||
|
**************** End of Least-Squares Fitting ****************
|
||||||
|
**************** Begin of Error Calculation ****************
|
||||||
|
Configuration: # 1
|
||||||
|
Configuration: # 101
|
||||||
|
Configuration: # 201
|
||||||
|
Configuration: # 301
|
||||||
|
**************** End of Error Calculation ****************
|
||||||
|
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014
|
||||||
|
Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461
|
||||||
|
Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471
|
||||||
|
Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002
|
||||||
|
Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163
|
||||||
|
GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765
|
||||||
|
GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350
|
||||||
|
Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109
|
||||||
|
Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123
|
||||||
|
Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000
|
||||||
|
Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000
|
||||||
|
Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
All files 363 4224 0.001053 0.002171 0.059051 0.106960
|
||||||
|
---------------------------------------------------------------------------------------------------
|
||||||
|
**************** End of Error Analysis for the Training Data Set ****************
|
||||||
|
|
||||||
|
Total wall time: 0:00:00
|
||||||
143
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.1
Normal file
143
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.1
Normal file
@ -0,0 +1,143 @@
|
|||||||
|
LAMMPS (3 Nov 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# Demonstrate POD Ta potential
|
||||||
|
|
||||||
|
# Initialize simulation
|
||||||
|
|
||||||
|
variable nsteps index 100
|
||||||
|
variable nrep equal 4
|
||||||
|
variable a equal 3.316
|
||||||
|
units metal
|
||||||
|
|
||||||
|
# generate the box and atom positions using a BCC lattice
|
||||||
|
|
||||||
|
variable nx equal ${nrep}
|
||||||
|
variable nx equal 4
|
||||||
|
variable ny equal ${nrep}
|
||||||
|
variable ny equal 4
|
||||||
|
variable nz equal ${nrep}
|
||||||
|
variable nz equal 4
|
||||||
|
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice bcc $a
|
||||||
|
lattice bcc 3.316
|
||||||
|
Lattice spacing in x,y,z = 3.316 3.316 3.316
|
||||||
|
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||||
|
region box block 0 4 0 ${ny} 0 ${nz}
|
||||||
|
region box block 0 4 0 4 0 ${nz}
|
||||||
|
region box block 0 4 0 4 0 4
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 128 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
|
||||||
|
mass 1 180.88
|
||||||
|
|
||||||
|
|
||||||
|
# POD potential
|
||||||
|
pair_style pod
|
||||||
|
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
|
||||||
|
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||||
|
**************** Begin of POD Potentials ****************
|
||||||
|
species: Ta
|
||||||
|
periodic boundary conditions: 1 1 1
|
||||||
|
inner cut-off radius: 1
|
||||||
|
outer cut-off radius: 5
|
||||||
|
bessel polynomial degree: 3
|
||||||
|
inverse polynomial degree: 6
|
||||||
|
one-body potential: 1
|
||||||
|
two-body potential: 3 6 6
|
||||||
|
three-body potential: 3 6 5 5
|
||||||
|
four-body SNAP potential: 0 0
|
||||||
|
quadratic POD potential: 1
|
||||||
|
number of basis functions for one-body potential: 1
|
||||||
|
number of basis functions for two-body potential: 6
|
||||||
|
number of basis functions for three-body potential: 25
|
||||||
|
number of basis functions for four-body potential: 0
|
||||||
|
number of descriptors for one-body potential: 1
|
||||||
|
number of descriptors for two-body potential: 6
|
||||||
|
number of descriptors for three-body potential: 25
|
||||||
|
number of descriptors for four-body potential: 0
|
||||||
|
number of descriptors for quadratic POD potential: 150
|
||||||
|
total number of descriptors for all potentials: 182
|
||||||
|
**************** End of POD Potentials ****************
|
||||||
|
|
||||||
|
|
||||||
|
# Setup output
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_modify norm yes
|
||||||
|
|
||||||
|
# Set up NVE run
|
||||||
|
|
||||||
|
timestep 0.5e-3
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify once no every 1 delay 0 check yes
|
||||||
|
|
||||||
|
# Run MD
|
||||||
|
|
||||||
|
velocity all create 300.0 4928459 loop geom
|
||||||
|
fix 1 all nve
|
||||||
|
run ${nsteps}
|
||||||
|
run 100
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6
|
||||||
|
ghost atom cutoff = 6
|
||||||
|
binsize = 3, bins = 5 5 5
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair pod, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 300 -11.84932 0 -11.810845 12965.331
|
||||||
|
10 296.47479 -11.848868 0 -11.810845 12992.863
|
||||||
|
20 286.0912 -11.847536 0 -11.810845 13077.505
|
||||||
|
30 269.42142 -11.845399 0 -11.810845 13223.909
|
||||||
|
40 247.39188 -11.842573 0 -11.810845 13436.937
|
||||||
|
50 221.23616 -11.839219 0 -11.810845 13718.879
|
||||||
|
60 192.42749 -11.835524 0 -11.810845 14066.912
|
||||||
|
70 162.5922 -11.831697 0 -11.810845 14471.57
|
||||||
|
80 133.40727 -11.827954 0 -11.810845 14916.653
|
||||||
|
90 106.48844 -11.824502 0 -11.810844 15380.602
|
||||||
|
100 83.277725 -11.821525 0 -11.810844 15838.941
|
||||||
|
Loop time of 2.21094 on 1 procs for 100 steps with 128 atoms
|
||||||
|
|
||||||
|
Performance: 1.954 ns/day, 12.283 hours/ns, 45.230 timesteps/s, 5.789 katom-step/s
|
||||||
|
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 2.21 | 2.21 | 2.21 | 0.0 | 99.96
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.00036776 | 0.00036776 | 0.00036776 | 0.0 | 0.02
|
||||||
|
Output | 0.00019486 | 0.00019486 | 0.00019486 | 0.0 | 0.01
|
||||||
|
Modify | 0.00016419 | 0.00016419 | 0.00016419 | 0.0 | 0.01
|
||||||
|
Other | | 0.0002416 | | | 0.01
|
||||||
|
|
||||||
|
Nlocal: 128 ave 128 max 128 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 727 ave 727 max 727 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 7424 ave 7424 max 7424 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7424
|
||||||
|
Ave neighs/atom = 58
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
|
||||||
|
Total wall time: 0:00:02
|
||||||
143
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.4
Normal file
143
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.4
Normal file
@ -0,0 +1,143 @@
|
|||||||
|
LAMMPS (3 Nov 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# Demonstrate POD Ta potential
|
||||||
|
|
||||||
|
# Initialize simulation
|
||||||
|
|
||||||
|
variable nsteps index 100
|
||||||
|
variable nrep equal 4
|
||||||
|
variable a equal 3.316
|
||||||
|
units metal
|
||||||
|
|
||||||
|
# generate the box and atom positions using a BCC lattice
|
||||||
|
|
||||||
|
variable nx equal ${nrep}
|
||||||
|
variable nx equal 4
|
||||||
|
variable ny equal ${nrep}
|
||||||
|
variable ny equal 4
|
||||||
|
variable nz equal ${nrep}
|
||||||
|
variable nz equal 4
|
||||||
|
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice bcc $a
|
||||||
|
lattice bcc 3.316
|
||||||
|
Lattice spacing in x,y,z = 3.316 3.316 3.316
|
||||||
|
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||||
|
region box block 0 4 0 ${ny} 0 ${nz}
|
||||||
|
region box block 0 4 0 4 0 ${nz}
|
||||||
|
region box block 0 4 0 4 0 4
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 128 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
|
||||||
|
mass 1 180.88
|
||||||
|
|
||||||
|
|
||||||
|
# POD potential
|
||||||
|
pair_style pod
|
||||||
|
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
|
||||||
|
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||||
|
**************** Begin of POD Potentials ****************
|
||||||
|
species: Ta
|
||||||
|
periodic boundary conditions: 1 1 1
|
||||||
|
inner cut-off radius: 1
|
||||||
|
outer cut-off radius: 5
|
||||||
|
bessel polynomial degree: 3
|
||||||
|
inverse polynomial degree: 6
|
||||||
|
one-body potential: 1
|
||||||
|
two-body potential: 3 6 6
|
||||||
|
three-body potential: 3 6 5 5
|
||||||
|
four-body SNAP potential: 0 0
|
||||||
|
quadratic POD potential: 1
|
||||||
|
number of basis functions for one-body potential: 1
|
||||||
|
number of basis functions for two-body potential: 6
|
||||||
|
number of basis functions for three-body potential: 25
|
||||||
|
number of basis functions for four-body potential: 0
|
||||||
|
number of descriptors for one-body potential: 1
|
||||||
|
number of descriptors for two-body potential: 6
|
||||||
|
number of descriptors for three-body potential: 25
|
||||||
|
number of descriptors for four-body potential: 0
|
||||||
|
number of descriptors for quadratic POD potential: 150
|
||||||
|
total number of descriptors for all potentials: 182
|
||||||
|
**************** End of POD Potentials ****************
|
||||||
|
|
||||||
|
|
||||||
|
# Setup output
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_modify norm yes
|
||||||
|
|
||||||
|
# Set up NVE run
|
||||||
|
|
||||||
|
timestep 0.5e-3
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify once no every 1 delay 0 check yes
|
||||||
|
|
||||||
|
# Run MD
|
||||||
|
|
||||||
|
velocity all create 300.0 4928459 loop geom
|
||||||
|
fix 1 all nve
|
||||||
|
run ${nsteps}
|
||||||
|
run 100
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6
|
||||||
|
ghost atom cutoff = 6
|
||||||
|
binsize = 3, bins = 5 5 5
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair pod, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 300 -11.84932 0 -11.810845 12965.331
|
||||||
|
10 296.47479 -11.848868 0 -11.810845 12992.863
|
||||||
|
20 286.0912 -11.847536 0 -11.810845 13077.505
|
||||||
|
30 269.42142 -11.845399 0 -11.810845 13223.909
|
||||||
|
40 247.39188 -11.842573 0 -11.810845 13436.937
|
||||||
|
50 221.23616 -11.839219 0 -11.810845 13718.879
|
||||||
|
60 192.42749 -11.835524 0 -11.810845 14066.912
|
||||||
|
70 162.5922 -11.831697 0 -11.810845 14471.57
|
||||||
|
80 133.40727 -11.827954 0 -11.810845 14916.653
|
||||||
|
90 106.48844 -11.824502 0 -11.810844 15380.602
|
||||||
|
100 83.277725 -11.821525 0 -11.810844 15838.941
|
||||||
|
Loop time of 0.680827 on 4 procs for 100 steps with 128 atoms
|
||||||
|
|
||||||
|
Performance: 6.345 ns/day, 3.782 hours/ns, 146.880 timesteps/s, 18.801 katom-step/s
|
||||||
|
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.66292 | 0.66527 | 0.66845 | 0.3 | 97.72
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.011041 | 0.014313 | 0.01666 | 1.9 | 2.10
|
||||||
|
Output | 0.00023806 | 0.00027584 | 0.00038453 | 0.0 | 0.04
|
||||||
|
Modify | 0.00015182 | 0.00015927 | 0.00016433 | 0.0 | 0.02
|
||||||
|
Other | | 0.0008078 | | | 0.12
|
||||||
|
|
||||||
|
Nlocal: 32 ave 32 max 32 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 431 ave 431 max 431 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 1856 ave 1856 max 1856 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7424
|
||||||
|
Ave neighs/atom = 58
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
|
||||||
|
Total wall time: 0:00:00
|
||||||
97
lib/mlpod/Install.py
Normal file
97
lib/mlpod/Install.py
Normal file
@ -0,0 +1,97 @@
|
|||||||
|
#!/usr/bin/env python
|
||||||
|
|
||||||
|
"""
|
||||||
|
Install.py tool to do a generic build of a library
|
||||||
|
soft linked to by many of the lib/Install.py files
|
||||||
|
used to automate the steps described in the corresponding lib/README
|
||||||
|
"""
|
||||||
|
|
||||||
|
from __future__ import print_function
|
||||||
|
import sys, os, subprocess
|
||||||
|
from argparse import ArgumentParser
|
||||||
|
|
||||||
|
sys.path.append('..')
|
||||||
|
from install_helpers import get_cpus, fullpath
|
||||||
|
|
||||||
|
parser = ArgumentParser(prog='Install.py',
|
||||||
|
description="LAMMPS library build wrapper script")
|
||||||
|
|
||||||
|
HELP = """
|
||||||
|
Syntax from src dir: make lib-libname args="-m machine -e suffix"
|
||||||
|
Syntax from lib dir: python Install.py -m machine -e suffix
|
||||||
|
|
||||||
|
libname = name of lib dir (e.g. atc, h5md, meam, poems, etc)
|
||||||
|
specify -m and optionally -e, order does not matter
|
||||||
|
|
||||||
|
Examples:
|
||||||
|
|
||||||
|
make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src
|
||||||
|
make lib-colvars args="-m mpi" # build COLVARS lib with same settings as in the mpi Makefile in src
|
||||||
|
make lib-meam args="-m ifort" # build MEAM lib with custom Makefile.ifort (using Intel Fortran)
|
||||||
|
"""
|
||||||
|
|
||||||
|
# parse and process arguments
|
||||||
|
|
||||||
|
parser.add_argument("-m", "--machine",
|
||||||
|
help="suffix of a <libname>/Makefile.* file used for compiling this library")
|
||||||
|
parser.add_argument("-e", "--extramake",
|
||||||
|
help="set EXTRAMAKE variable in <libname>/Makefile.<machine> to Makefile.lammps.<extramake>")
|
||||||
|
|
||||||
|
args = parser.parse_args()
|
||||||
|
|
||||||
|
# print help message and exit, if neither build nor path options are given
|
||||||
|
if not args.machine and not args.extramake:
|
||||||
|
parser.print_help()
|
||||||
|
sys.exit(HELP)
|
||||||
|
|
||||||
|
machine = args.machine
|
||||||
|
extraflag = args.extramake
|
||||||
|
if extraflag:
|
||||||
|
suffix = args.extramake
|
||||||
|
else:
|
||||||
|
suffix = 'empty'
|
||||||
|
|
||||||
|
# set lib from working dir
|
||||||
|
|
||||||
|
cwd = fullpath('.')
|
||||||
|
lib = os.path.basename(cwd)
|
||||||
|
|
||||||
|
# create Makefile.auto as copy of Makefile.machine
|
||||||
|
# reset EXTRAMAKE if requested
|
||||||
|
|
||||||
|
if not os.path.exists("Makefile.%s" % machine):
|
||||||
|
sys.exit("lib/%s/Makefile.%s does not exist" % (lib, machine))
|
||||||
|
|
||||||
|
lines = open("Makefile.%s" % machine, 'r').readlines()
|
||||||
|
fp = open("Makefile.auto", 'w')
|
||||||
|
|
||||||
|
has_extramake = False
|
||||||
|
for line in lines:
|
||||||
|
words = line.split()
|
||||||
|
if len(words) == 3 and words[0] == "EXTRAMAKE" and words[1] == '=':
|
||||||
|
has_extramake = True
|
||||||
|
if extraflag:
|
||||||
|
line = line.replace(words[2], "Makefile.lammps.%s" % suffix)
|
||||||
|
fp.write(line)
|
||||||
|
|
||||||
|
fp.close()
|
||||||
|
|
||||||
|
# make the library via Makefile.auto optionally with parallel make
|
||||||
|
n_cpus = get_cpus()
|
||||||
|
|
||||||
|
print("Building lib%s.a ..." % lib)
|
||||||
|
cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus
|
||||||
|
try:
|
||||||
|
txt = subprocess.check_output(cmd, shell=True, stderr=subprocess.STDOUT)
|
||||||
|
print(txt.decode('UTF-8'))
|
||||||
|
except subprocess.CalledProcessError as e:
|
||||||
|
print("Make failed with:\n %s" % e.output.decode('UTF-8'))
|
||||||
|
sys.exit(1)
|
||||||
|
|
||||||
|
if os.path.exists("lib%s.a" % lib):
|
||||||
|
print("Build was successful")
|
||||||
|
else:
|
||||||
|
sys.exit("Build of lib/%s/lib%s.a was NOT successful" % (lib, lib))
|
||||||
|
|
||||||
|
if has_extramake and not os.path.exists("Makefile.lammps"):
|
||||||
|
print("WARNING: lib/%s/Makefile.lammps was NOT created" % lib)
|
||||||
5
lib/mlpod/Makefile.lammps.empty
Normal file
5
lib/mlpod/Makefile.lammps.empty
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
# Settings that the LAMMPS build will import when this package library is used
|
||||||
|
|
||||||
|
mlpod_SYSINC =
|
||||||
|
mlpod_SYSLIB =
|
||||||
|
mlpod_SYSPATH =
|
||||||
5
lib/mlpod/Makefile.lammps.installed
Normal file
5
lib/mlpod/Makefile.lammps.installed
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
# Settings that the LAMMPS build will import when this package library is used
|
||||||
|
|
||||||
|
mlpod_SYSINC =
|
||||||
|
mlpod_SYSLIB = -lblas -llapack
|
||||||
|
mlpod_SYSPATH =
|
||||||
5
lib/mlpod/Makefile.lammps.linalg
Normal file
5
lib/mlpod/Makefile.lammps.linalg
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
# Settings that the LAMMPS build will import when this package library is used
|
||||||
|
|
||||||
|
mlpod_SYSINC =
|
||||||
|
mlpod_SYSLIB = -llinalg -lgfortran
|
||||||
|
mlpod_SYSPATH = -L../../lib/linalg$(LIBOBJDIR)
|
||||||
48
lib/mlpod/Makefile.mpi
Normal file
48
lib/mlpod/Makefile.mpi
Normal file
@ -0,0 +1,48 @@
|
|||||||
|
SHELL = /bin/sh
|
||||||
|
|
||||||
|
# which file will be copied to Makefile.lammps
|
||||||
|
|
||||||
|
EXTRAMAKE = Makefile.lammps.linalg
|
||||||
|
|
||||||
|
# ------ DEFINITIONS ------
|
||||||
|
|
||||||
|
LIB = libmlpod.a
|
||||||
|
OBJ = $(SRC:.cpp=.o)
|
||||||
|
|
||||||
|
# ------ SETTINGS ------
|
||||||
|
|
||||||
|
# include any MPI settings needed for the ELECTRODE library to build with
|
||||||
|
# the same MPI library that LAMMPS is built with
|
||||||
|
|
||||||
|
CC = mpicxx
|
||||||
|
CCFLAGS = -O3 -fPIC -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1
|
||||||
|
|
||||||
|
ARCHIVE = ar
|
||||||
|
ARCHFLAG = -rc
|
||||||
|
DEPFLAGS = -M
|
||||||
|
#LINK =
|
||||||
|
#LINKFLAGS =
|
||||||
|
USRLIB =
|
||||||
|
SYSLIB =
|
||||||
|
|
||||||
|
# ------ MAKE PROCEDURE ------
|
||||||
|
|
||||||
|
lib: $(OBJ)
|
||||||
|
$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
|
||||||
|
@cp $(EXTRAMAKE) Makefile.lammps
|
||||||
|
|
||||||
|
# ------ COMPILE RULES ------
|
||||||
|
|
||||||
|
%.o:%.cpp
|
||||||
|
$(CC) $(CCFLAGS) -c $< -o $@
|
||||||
|
%.d:%.cpp
|
||||||
|
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
|
||||||
|
|
||||||
|
# ------ DEPENDENCIES ------
|
||||||
|
|
||||||
|
DEPENDS = $(OBJ:.o=.d)
|
||||||
|
|
||||||
|
# ------ CLEAN ------
|
||||||
|
|
||||||
|
clean:
|
||||||
|
-rm -f *.d *~ $(OBJ) $(LIB)
|
||||||
48
lib/mlpod/Makefile.serial
Normal file
48
lib/mlpod/Makefile.serial
Normal file
@ -0,0 +1,48 @@
|
|||||||
|
SHELL = /bin/sh
|
||||||
|
|
||||||
|
# which file will be copied to Makefile.lammps
|
||||||
|
|
||||||
|
EXTRAMAKE = Makefile.lammps.linalg
|
||||||
|
|
||||||
|
# ------ DEFINITIONS ------
|
||||||
|
|
||||||
|
LIB = libmlpod.a
|
||||||
|
OBJ = $(SRC:.cpp=.o)
|
||||||
|
|
||||||
|
# ------ SETTINGS ------
|
||||||
|
|
||||||
|
# include any MPI settings needed for the mlpod library to build with
|
||||||
|
# the same MPI library that LAMMPS is built with
|
||||||
|
|
||||||
|
CC = g++
|
||||||
|
CCFLAGS = -O3 -fPIC -I../../src/STUBS
|
||||||
|
|
||||||
|
ARCHIVE = ar
|
||||||
|
ARCHFLAG = -rc
|
||||||
|
DEPFLAGS = -M
|
||||||
|
#LINK =
|
||||||
|
#LINKFLAGS =
|
||||||
|
USRLIB =
|
||||||
|
SYSLIB =
|
||||||
|
|
||||||
|
# ------ MAKE PROCEDURE ------
|
||||||
|
|
||||||
|
lib: $(OBJ)
|
||||||
|
$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
|
||||||
|
@cp $(EXTRAMAKE) Makefile.lammps
|
||||||
|
|
||||||
|
# ------ COMPILE RULES ------
|
||||||
|
|
||||||
|
%.o:%.cpp
|
||||||
|
$(CC) $(CCFLAGS) -c $< -o $@
|
||||||
|
%.d:%.cpp
|
||||||
|
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
|
||||||
|
|
||||||
|
# ------ DEPENDENCIES ------
|
||||||
|
|
||||||
|
DEPENDS = $(OBJ:.o=.d)
|
||||||
|
|
||||||
|
# ------ CLEAN ------
|
||||||
|
|
||||||
|
clean:
|
||||||
|
-rm -f *.d *~ $(OBJ) $(LIB)
|
||||||
@ -104,6 +104,7 @@ mliap MLIAP potential
|
|||||||
mliap.descriptor MLIAP potential descriptor
|
mliap.descriptor MLIAP potential descriptor
|
||||||
mliap.model MLIAP potential model
|
mliap.model MLIAP potential model
|
||||||
nb3b.harmonic nonbonded 3-body harmonic potential
|
nb3b.harmonic nonbonded 3-body harmonic potential
|
||||||
|
pod ML potential with proper orthogonal descriptors (POD)
|
||||||
poly polymorphic 3-body potential
|
poly polymorphic 3-body potential
|
||||||
reax ReaxFF potential (see README.reax for more info)
|
reax ReaxFF potential (see README.reax for more info)
|
||||||
smtbq second moment tight binding QEq (SMTBQ) potential
|
smtbq second moment tight binding QEq (SMTBQ) potential
|
||||||
|
|||||||
33
potentials/Ta_coeff.pod
Normal file
33
potentials/Ta_coeff.pod
Normal file
@ -0,0 +1,33 @@
|
|||||||
|
POD_coefficients: 32
|
||||||
|
-4.44242
|
||||||
|
4.10219
|
||||||
|
-2.36987
|
||||||
|
-3.92184
|
||||||
|
0.83796
|
||||||
|
-0.79457
|
||||||
|
0.26230
|
||||||
|
-21.24294
|
||||||
|
-15.38460
|
||||||
|
-38.44056
|
||||||
|
8.29872
|
||||||
|
-42.54514
|
||||||
|
2.79976
|
||||||
|
3.76109
|
||||||
|
5.23499
|
||||||
|
0.04878
|
||||||
|
2.96006
|
||||||
|
0.09101
|
||||||
|
-0.19257
|
||||||
|
-0.24326
|
||||||
|
-0.16735
|
||||||
|
0.53738
|
||||||
|
0.02236
|
||||||
|
-0.00154
|
||||||
|
0.02488
|
||||||
|
-0.00565
|
||||||
|
0.07672
|
||||||
|
-0.05894
|
||||||
|
-0.05604
|
||||||
|
-0.12664
|
||||||
|
0.11723
|
||||||
|
0.00262
|
||||||
38
potentials/Ta_param.pod
Normal file
38
potentials/Ta_param.pod
Normal file
@ -0,0 +1,38 @@
|
|||||||
|
# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362
|
||||||
|
# chemical element symbols
|
||||||
|
species Ta
|
||||||
|
|
||||||
|
# periodic boundary conditions
|
||||||
|
pbc 1 1 1
|
||||||
|
|
||||||
|
# inner cut-off radius
|
||||||
|
rin 1.0
|
||||||
|
|
||||||
|
# outer cut-off radius
|
||||||
|
rcut 5.0
|
||||||
|
|
||||||
|
# polynomial degrees for radial basis functions
|
||||||
|
bessel_polynomial_degree 3
|
||||||
|
inverse_polynomial_degree 6
|
||||||
|
|
||||||
|
# one-body potential
|
||||||
|
onebody 1
|
||||||
|
|
||||||
|
# two-body linear POD potential
|
||||||
|
twobody_number_radial_basis_functions 6
|
||||||
|
|
||||||
|
# three-body linear POD potential
|
||||||
|
threebody_number_radial_basis_functions 5
|
||||||
|
threebody_number_angular_basis_functions 5
|
||||||
|
|
||||||
|
# four-body linear SNAP potential
|
||||||
|
fourbody_snap_twojmax 0
|
||||||
|
|
||||||
|
# quadratic POD potential
|
||||||
|
quadratic_pod_potential 0
|
||||||
|
|
||||||
|
# Add the following basename to the name of output files
|
||||||
|
basename_for_output_files Ta
|
||||||
|
|
||||||
|
# number of digits after the decimal point
|
||||||
|
precision_for_pod_coefficients 5
|
||||||
7
src/.gitignore
vendored
7
src/.gitignore
vendored
@ -57,6 +57,13 @@
|
|||||||
/pair_pace.cpp
|
/pair_pace.cpp
|
||||||
/pair_pace.h
|
/pair_pace.h
|
||||||
|
|
||||||
|
/pair_pod.cpp
|
||||||
|
/pair_pod.h
|
||||||
|
/fitpod.cpp
|
||||||
|
/fitpod.h
|
||||||
|
/mlpod.cpp
|
||||||
|
/mlpod.h
|
||||||
|
|
||||||
/fix_polarize*.cpp
|
/fix_polarize*.cpp
|
||||||
/fix_polarize*.h
|
/fix_polarize*.h
|
||||||
/*_dielectric.cpp
|
/*_dielectric.cpp
|
||||||
|
|||||||
59
src/ML-POD/Install.sh
Executable file
59
src/ML-POD/Install.sh
Executable file
@ -0,0 +1,59 @@
|
|||||||
|
# Install/unInstall package files in LAMMPS
|
||||||
|
# mode = 0/1/2 for uninstall/install/update
|
||||||
|
|
||||||
|
mode=$1
|
||||||
|
|
||||||
|
# enforce using portable C locale
|
||||||
|
LC_ALL=C
|
||||||
|
export LC_ALL
|
||||||
|
|
||||||
|
# arg1 = file, arg2 = file it depends on
|
||||||
|
|
||||||
|
action () {
|
||||||
|
if (test $mode = 0) then
|
||||||
|
rm -f ../$1
|
||||||
|
elif (! cmp -s $1 ../$1) then
|
||||||
|
if (test -z "$2" || test -e ../$2) then
|
||||||
|
cp $1 ..
|
||||||
|
if (test $mode = 2) then
|
||||||
|
echo " updating src/$1"
|
||||||
|
fi
|
||||||
|
fi
|
||||||
|
elif (test -n "$2") then
|
||||||
|
if (test ! -e ../$2) then
|
||||||
|
rm -f ../$1
|
||||||
|
fi
|
||||||
|
fi
|
||||||
|
}
|
||||||
|
|
||||||
|
# all package files with no dependencies
|
||||||
|
|
||||||
|
for file in *.cpp *.h; do
|
||||||
|
test -f ${file} && action $file
|
||||||
|
done
|
||||||
|
|
||||||
|
if (test $1 = 1) then
|
||||||
|
if (test -e ../Makefile.package) then
|
||||||
|
sed -i -e 's/[^ \t]*mlpod[^ \t]* //g' ../Makefile.package
|
||||||
|
sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/mlpod |' ../Makefile.package
|
||||||
|
sed -i -e 's|^PKG_LIB =[ \t]*|&-lmlpod |' ../Makefile.package
|
||||||
|
sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(mlpod_SYSPATH) |' ../Makefile.package
|
||||||
|
sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(mlpod_SYSLIB) |' ../Makefile.package
|
||||||
|
fi
|
||||||
|
if (test -e ../Makefile.package.settings) then
|
||||||
|
sed -i -e '/^[ \t]*include.*mlpod.*$/d' ../Makefile.package.settings
|
||||||
|
# multiline form needed for BSD sed on Macs
|
||||||
|
sed -i -e '4 i \
|
||||||
|
include ..\/..\/lib\/mlpod\/Makefile.lammps
|
||||||
|
' ../Makefile.package.settings
|
||||||
|
fi
|
||||||
|
|
||||||
|
elif (test $1 = 0) then
|
||||||
|
if (test -e ../Makefile.package) then
|
||||||
|
sed -i -e 's/[^ \t]*mlpod[^ \t]* //g' ../Makefile.package
|
||||||
|
fi
|
||||||
|
if (test -e ../Makefile.package.settings) then
|
||||||
|
sed -i -e '/^[ \t]*include.*mlpod.*$/d' ../Makefile.package.settings
|
||||||
|
fi
|
||||||
|
fi
|
||||||
|
|
||||||
1819
src/ML-POD/fitpod_command.cpp
Normal file
1819
src/ML-POD/fitpod_command.cpp
Normal file
File diff suppressed because it is too large
Load Diff
185
src/ML-POD/fitpod_command.h
Normal file
185
src/ML-POD/fitpod_command.h
Normal file
@ -0,0 +1,185 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
https://www.lammps.org/ Sandia National Laboratories
|
||||||
|
LAMMPS development team: developers@lammps.org
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
|
||||||
|
#ifdef COMMAND_CLASS
|
||||||
|
// clang-format off
|
||||||
|
CommandStyle(fitpod,FitPOD);
|
||||||
|
// clang-format on
|
||||||
|
#else
|
||||||
|
|
||||||
|
#ifndef LMP_FITPOD_COMMAND_H
|
||||||
|
#define LMP_FITPOD_COMMAND_H
|
||||||
|
|
||||||
|
#include "command.h"
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class FitPOD : public Command {
|
||||||
|
private:
|
||||||
|
|
||||||
|
public:
|
||||||
|
struct datastruct {
|
||||||
|
std::string file_format = "extxyz";
|
||||||
|
std::string file_extension = "xyz";
|
||||||
|
std::string data_path;
|
||||||
|
std::vector<std::string> data_files;
|
||||||
|
std::vector<std::string> filenames;
|
||||||
|
std::string filenametag = "pod";
|
||||||
|
|
||||||
|
std::vector<int> num_atom;
|
||||||
|
std::vector<int> num_atom_cumsum;
|
||||||
|
std::vector<int> num_atom_each_file;
|
||||||
|
std::vector<int> num_config;
|
||||||
|
std::vector<int> num_config_cumsum;
|
||||||
|
int num_atom_sum;
|
||||||
|
int num_atom_min;
|
||||||
|
int num_atom_max;
|
||||||
|
int num_config_sum;
|
||||||
|
|
||||||
|
double *lattice;
|
||||||
|
double *energy;
|
||||||
|
double *stress;
|
||||||
|
double *position;
|
||||||
|
double *force;
|
||||||
|
int *atomtype;
|
||||||
|
|
||||||
|
int training = 1;
|
||||||
|
int normalizeenergy = 1;
|
||||||
|
int training_analysis = 1;
|
||||||
|
int test_analysis = 1;
|
||||||
|
int training_calculation = 0;
|
||||||
|
int test_calculation = 0;
|
||||||
|
int randomize = 1;
|
||||||
|
int precision = 8;
|
||||||
|
double fraction = 1.0;
|
||||||
|
|
||||||
|
double fitting_weights[12] = {100.0, 1.0, 0.0, 1, 1, 0, 0, 1, 1, 1, 1, 1e-10};
|
||||||
|
|
||||||
|
void copydatainfo(datastruct &data) {
|
||||||
|
data.data_path = data_path;
|
||||||
|
data.file_format = file_format;
|
||||||
|
data.file_extension = file_extension;
|
||||||
|
data.data_files = data_files;
|
||||||
|
data.filenametag = filenametag;
|
||||||
|
data.filenames = filenames;
|
||||||
|
data.training_analysis = training_analysis;
|
||||||
|
data.test_analysis = test_analysis;
|
||||||
|
data.training_calculation = training_calculation;
|
||||||
|
data.test_calculation = test_calculation;
|
||||||
|
data.fraction = fraction;
|
||||||
|
data.randomize = randomize;
|
||||||
|
data.precision = precision;
|
||||||
|
data.training = training;
|
||||||
|
data.normalizeenergy = normalizeenergy;
|
||||||
|
for (int i = 0; i < 12; i++)
|
||||||
|
data.fitting_weights[i] = fitting_weights[i];
|
||||||
|
}
|
||||||
|
};
|
||||||
|
|
||||||
|
struct neighborstruct {
|
||||||
|
int *alist;
|
||||||
|
int *pairnum;
|
||||||
|
int *pairnum_cumsum;
|
||||||
|
int *pairlist;
|
||||||
|
double *y;
|
||||||
|
|
||||||
|
int natom;
|
||||||
|
int nalist;
|
||||||
|
int natom_max;
|
||||||
|
int sze;
|
||||||
|
int sza;
|
||||||
|
int szy;
|
||||||
|
int szp;
|
||||||
|
};
|
||||||
|
|
||||||
|
struct descriptorstruct {
|
||||||
|
double *gd; // global descriptors
|
||||||
|
double *gdd; // derivatives of global descriptors and peratom descriptors
|
||||||
|
double *A; // least-square matrix for all descriptors
|
||||||
|
double *b; // least-square vector for all descriptors
|
||||||
|
double *c; // coefficents of descriptors
|
||||||
|
int *tmpint;
|
||||||
|
int szd;
|
||||||
|
int szi;
|
||||||
|
};
|
||||||
|
|
||||||
|
datastruct traindata;
|
||||||
|
datastruct testdata;
|
||||||
|
descriptorstruct desc;
|
||||||
|
neighborstruct nb;
|
||||||
|
class MLPOD *podptr;
|
||||||
|
|
||||||
|
FitPOD(LAMMPS *lmp) : Command(lmp) {}
|
||||||
|
|
||||||
|
|
||||||
|
// functions for collecting/collating arrays
|
||||||
|
|
||||||
|
void print_matrix(const char *desc, int m, int n, int *a, int lda);
|
||||||
|
void print_matrix(const char *desc, int m, int n, double *a, int lda);
|
||||||
|
void print_matrix(const char *desc, int m, int n, double **a, int lda);
|
||||||
|
void podCumsum(int *output, int *input, int length);
|
||||||
|
double podArrayNorm(double *a, int n);
|
||||||
|
double podArrayErrorNorm(double *a, double *b, int n);
|
||||||
|
void podArraySetValue(double *y, double a, int n);
|
||||||
|
void podArrayCopy(double *y, double *x, int n);
|
||||||
|
void podArrayFill(int *output, int start, int length);
|
||||||
|
double podArrayMin(double *a, int n);
|
||||||
|
double podArrayMax(double *a, int n);
|
||||||
|
double podArraySum(double *a, int n);
|
||||||
|
int podArrayMin(int *a, int n);
|
||||||
|
int podArrayMax(int *a, int n);
|
||||||
|
void podKron(double *C, double *A, double *B, double alpha, int M1, int M2);
|
||||||
|
void rotation_matrix(double *Rmat, double alpha, double beta, double gamma);
|
||||||
|
void triclinic_lattice_conversion(double *a, double *b, double *c, double *A, double *B,
|
||||||
|
double *C);
|
||||||
|
void matrix33_multiplication(double *xrot, double *Rmat, double *x, int natom);
|
||||||
|
void matrix33_inverse(double *invA, double *A1, double *A2, double *A3);
|
||||||
|
|
||||||
|
// functions for reading input files and fitting
|
||||||
|
|
||||||
|
void command(int, char **) override;
|
||||||
|
int read_data_file(double *fitting_weights, std::string &file_format, std::string &file_extension,
|
||||||
|
std::string &test_path, std::string &training_path, std::string &filenametag, const std::string &data_file);
|
||||||
|
void get_exyz_files(std::vector<std::string> &, const std::string &, const std::string &);
|
||||||
|
int get_number_atom_exyz(std::vector<int>& num_atom, int& num_atom_sum, std::string file);
|
||||||
|
int get_number_atoms(std::vector<int>& num_atom, std::vector<int> &num_atom_sum, std::vector<int>& num_config, std::vector<std::string> training_files);
|
||||||
|
void read_exyz_file(double *lattice, double *stress, double *energy, double *pos, double *forces,
|
||||||
|
int *atomtype, std::string file, std::vector<std::string> species);
|
||||||
|
void get_data(datastruct &data, std::vector<std::string> species);
|
||||||
|
std::vector<int> linspace(int start_in, int end_in, int num_in);
|
||||||
|
std::vector<int> shuffle(int start_in, int end_in, int num_in);
|
||||||
|
std::vector<int> select(int n, double fraction, int randomize);
|
||||||
|
void select_data(datastruct &newdata, datastruct data);
|
||||||
|
void read_data_files(std::string data_file, std::vector<std::string> species);
|
||||||
|
int latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx);
|
||||||
|
int podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, int dim);
|
||||||
|
int podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, int *numneighsum,
|
||||||
|
double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx);
|
||||||
|
void allocate_memory(datastruct data);
|
||||||
|
void linear_descriptors(datastruct data, int ci);
|
||||||
|
void quadratic_descriptors(datastruct data, int ci);
|
||||||
|
void cubic_descriptors(datastruct data, int ci);
|
||||||
|
void least_squares_matrix(datastruct data, int ci);
|
||||||
|
void least_squares_fit(datastruct data);
|
||||||
|
void print_analysis(datastruct data, double *outarray, double *errors);
|
||||||
|
void error_analysis(datastruct data, double *coeff);
|
||||||
|
double energyforce_calculation(double *force, double *coeff, datastruct data, int ci);
|
||||||
|
void energyforce_calculation(datastruct data, double *coeff);
|
||||||
|
};
|
||||||
|
|
||||||
|
} // namespace LAMMPS_NS
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#endif
|
||||||
|
|
||||||
3699
src/ML-POD/mlpod.cpp
Normal file
3699
src/ML-POD/mlpod.cpp
Normal file
File diff suppressed because it is too large
Load Diff
308
src/ML-POD/mlpod.h
Normal file
308
src/ML-POD/mlpod.h
Normal file
@ -0,0 +1,308 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
https://www.lammps.org/ Sandia National Laboratories
|
||||||
|
LAMMPS development team: developers@lammps.org
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#ifndef LMP_MLPOD_H
|
||||||
|
#define LMP_MLPOD_H
|
||||||
|
|
||||||
|
#include "pointers.h"
|
||||||
|
|
||||||
|
#define DDOT ddot_
|
||||||
|
#define DGEMV dgemv_
|
||||||
|
#define DGEMM dgemm_
|
||||||
|
#define DGETRF dgetrf_
|
||||||
|
#define DGETRI dgetri_
|
||||||
|
#define DSYEV dsyev_
|
||||||
|
#define DPOSV dposv_
|
||||||
|
|
||||||
|
extern "C" {
|
||||||
|
double DDOT(int *, double *, int *, double *, int *);
|
||||||
|
void DGEMV(char *, int *, int *, double *, double *, int *, double *, int *, double *, double *,
|
||||||
|
int *);
|
||||||
|
void DGEMM(char *, char *, int *, int *, int *, double *, double *, int *, double *, int *,
|
||||||
|
double *, double *, int *);
|
||||||
|
void DGETRF(int *, int *, double *, int *, int *, int *);
|
||||||
|
void DGETRI(int *, double *, int *, int *, double *, int *, int *);
|
||||||
|
void DSYEV(char *, char *, int *, double *, int *, double *, double *, int *, int *);
|
||||||
|
void DPOSV(char *, int *, int *, double *, int *, double *, int *, int *);
|
||||||
|
}
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class MLPOD : protected Pointers {
|
||||||
|
|
||||||
|
private:
|
||||||
|
// functions for reading input files
|
||||||
|
|
||||||
|
void read_pod(const std::string &pod_file);
|
||||||
|
void read_coeff_file(const std::string &coeff_file);
|
||||||
|
|
||||||
|
// functions for calculating/collating POD descriptors/coefficients for energies
|
||||||
|
|
||||||
|
void podradialbasis(double *rbf, double *drbf, double *xij, double *besselparams, double rin,
|
||||||
|
double rmax, int besseldegree, int inversedegree, int nbesselpars, int N);
|
||||||
|
void pod1body(double *eatom, double *fatom, int *atomtype, int nelements, int natom);
|
||||||
|
void podtally2b(double *eatom, double *fatom, double *eij, double *fij, int *ai, int *aj, int *ti,
|
||||||
|
int *tj, int *elemindex, int nelements, int nbf, int natom, int N);
|
||||||
|
void pod3body(double *eatom, double *fatom, double *rij, double *e2ij, double *f2ij,
|
||||||
|
double *tmpmem, int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, int *tj,
|
||||||
|
int nrbf, int nabf, int nelements, int natom, int Nij);
|
||||||
|
void poddesc(double *eatom1, double *fatom1, double *eatom2, double *fatom2, double *eatom3,
|
||||||
|
double *fatom3, double *rij, double *Phi, double *besselparams, double *tmpmem,
|
||||||
|
double rin, double rcut, int *pairnumsum, int *atomtype, int *ai, int *aj, int *ti,
|
||||||
|
int *tj, int *elemindex, int *pdegree, int nbesselpars, int nrbf2, int nrbf3,
|
||||||
|
int nabf, int nelements, int Nij, int natom);
|
||||||
|
double quadratic_coefficients(double *c2, double *c3, double *d2, double *d3, double *coeff23,
|
||||||
|
int *quadratic, int nc2, int nc3);
|
||||||
|
double quadratic_coefficients(double *c3, double *d3, double *coeff33, int *quadratic, int nc3);
|
||||||
|
double cubic_coefficients(double *c2, double *c3, double *c4, double *d2, double *d3, double *d4,
|
||||||
|
double *coeff234, int *cubic, int nc2, int nc3, int nc4);
|
||||||
|
double cubic_coefficients(double *c3, double *d3, double *coeff333, int *cubic, int nc3);
|
||||||
|
double quadratic_coefficients(double *ce2, double *ce3, double *c2, double *c3, double *d2,
|
||||||
|
double *d3, double *coeff23, int *quadratic, int nc2, int nc3);
|
||||||
|
double quadratic_coefficients(double *ce3, double *c3, double *d3, double *coeff33,
|
||||||
|
int *quadratic, int nc3);
|
||||||
|
double cubic_coefficients(double *ce2, double *ce3, double *ce4, double *c2, double *c3,
|
||||||
|
double *c4, double *d2, double *d3, double *d4, double *coeff234,
|
||||||
|
int *cubic, int nc2, int nc3, int nc4);
|
||||||
|
double cubic_coefficients(double *ce3, double *c3, double *d3, double *coeff333, int *cubic,
|
||||||
|
int nc3);
|
||||||
|
|
||||||
|
// functions for calculating/collating SNAP descriptors/coefficients for energies
|
||||||
|
|
||||||
|
void snapSetup(int twojmax, int ntypes);
|
||||||
|
void InitSnap();
|
||||||
|
void snapComputeUlist(double *Sr, double *Si, double *dSr, double *dSi, double *rootpqarray,
|
||||||
|
double *rij, double *wjelem, double *radelem, double rmin0, double rfac0,
|
||||||
|
double rcutfac, int *idxu_block, int *ti, int *tj, int twojmax,
|
||||||
|
int idxu_max, int ijnum, int switch_flag);
|
||||||
|
void snapZeroUarraytot2(double *Stotr, double *Stoti, double wself, int *idxu_block, int *type,
|
||||||
|
int *map, int *ai, int wselfall_flag, int chemflag, int idxu_max,
|
||||||
|
int nelements, int twojmax, int inum);
|
||||||
|
void snapAddUarraytot(double *Stotr, double *Stoti, double *Sr, double *Si, int *map, int *ai,
|
||||||
|
int *tj, int idxu_max, int inum, int ijnum, int chemflag);
|
||||||
|
void snapComputeZi2(double *zlist_r, double *zlist_i, double *Stotr, double *Stoti,
|
||||||
|
double *cglist, int *idxz, int *idxu_block, int *idxcg_block, int twojmax,
|
||||||
|
int idxu_max, int idxz_max, int nelements, int bnorm_flag, int inum);
|
||||||
|
void snapComputeBi1(double *blist, double *zlist_r, double *zlist_i, double *Stotr, double *Stoti,
|
||||||
|
int *idxb, int *idxu_block, int *idxz_block, int twojmax, int idxb_max,
|
||||||
|
int idxu_max, int idxz_max, int nelements, int inum);
|
||||||
|
void snapComputeDbidrj(double *dblist, double *zlist_r, double *zlist_i, double *dulist_r,
|
||||||
|
double *dulist_i, int *idxb, int *idxu_block, int *idxz_block, int *map,
|
||||||
|
int *ai, int *tj, int twojmax, int idxb_max, int idxu_max, int idxz_max,
|
||||||
|
int nelements, int bnorm_flag, int chemflag, int inum, int ijnum);
|
||||||
|
void snapdesc(double *blist, double *bd, double *rij, double *tmpmem, int *atomtype, int *ai,
|
||||||
|
int *aj, int *ti, int *tj, int natom, int Nij);
|
||||||
|
|
||||||
|
// functions for calculating/collating POD descriptors/coefficients for forces
|
||||||
|
|
||||||
|
void podradialbasis(double *rbf, double *xij, double *besselparams, double rin, double rmax,
|
||||||
|
int besseldegree, int inversedegree, int nbesselpars, int N);
|
||||||
|
void pod1body(double *eatom, int *atomtype, int nelements, int natom);
|
||||||
|
void podtally2b(double *eatom, double *eij, int *ai, int *ti, int *tj, int *elemindex,
|
||||||
|
int nelements, int nbf, int natom, int N);
|
||||||
|
void pod3body(double *eatom, double *yij, double *e2ij, double *tmpmem, int *elemindex,
|
||||||
|
int *pairnumsum, int *ai, int *ti, int *tj, int nrbf, int nabf, int nelements,
|
||||||
|
int natom, int Nij);
|
||||||
|
void poddesc_ij(double *eatom1, double *eatom2, double *eatom3, double *rij, double *Phi,
|
||||||
|
double *besselparams, double *tmpmem, double rin, double rcut, int *pairnumsum,
|
||||||
|
int *atomtype, int *ai, int *ti, int *tj, int *elemindex, int *pdegree,
|
||||||
|
int nbesselpars, int nrbf2, int nrbf3, int nabf, int nelements, int Nij,
|
||||||
|
int natom);
|
||||||
|
void snapComputeUij(double *Sr, double *Si, double *rootpqarray, double *rij, double *wjelem,
|
||||||
|
double *radelem, double rmin0, double rfac0, double rcutfac, int *idxu_block,
|
||||||
|
int *ti, int *tj, int twojmax, int idxu_max, int ijnum, int switch_flag);
|
||||||
|
void snapdesc_ij(double *blist, double *rij, double *tmpmem, int *atomtype, int *ai, int *ti,
|
||||||
|
int *tj, int natom, int Nij);
|
||||||
|
void pod2body_force(double *force, double *fij, double *coeff2, int *ai, int *aj, int *ti,
|
||||||
|
int *tj, int *elemindex, int nelements, int nbf, int natom, int Nij);
|
||||||
|
void pod3body_force(double *force, double *yij, double *e2ij, double *f2ij, double *coeff3,
|
||||||
|
double *tmpmem, int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti,
|
||||||
|
int *tj, int nrbf, int nabf, int nelements, int natom, int Nij);
|
||||||
|
void snapTallyForce(double *force, double *dbdr, double *coeff4, int *ai, int *aj, int *ti,
|
||||||
|
int ijnum, int ncoeff, int ntype);
|
||||||
|
void pod4body_force(double *force, double *rij, double *coeff4, double *tmpmem, int *atomtype,
|
||||||
|
int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij);
|
||||||
|
void pod2body_force(double **force, double *fij, double *coeff2, int *ai, int *aj, int *ti,
|
||||||
|
int *tj, int *elemindex, int nelements, int nbf, int natom, int Nij);
|
||||||
|
void pod3body_force(double **force, double *yij, double *e2ij, double *f2ij, double *coeff3,
|
||||||
|
double *tmpmem, int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti,
|
||||||
|
int *tj, int nrbf, int nabf, int nelements, int natom, int Nij);
|
||||||
|
void snapTallyForce(double **force, double *dbdr, double *coeff4, int *ai, int *aj, int *ti,
|
||||||
|
int ijnum, int ncoeff, int ntype);
|
||||||
|
void pod4body_force(double **force, double *rij, double *coeff4, double *tmpmem, int *atomtype,
|
||||||
|
int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij);
|
||||||
|
|
||||||
|
// eigenproblem functions
|
||||||
|
|
||||||
|
void podeigenvaluedecomposition(double *Phi, double *Lambda, double *besselparams, double rin,
|
||||||
|
double rcut, int besseldegree, int inversedegree, int nbesselpars,
|
||||||
|
int N);
|
||||||
|
|
||||||
|
public:
|
||||||
|
MLPOD(LAMMPS *, const std::string &pod_file, const std::string &coeff_file);
|
||||||
|
|
||||||
|
MLPOD(LAMMPS *lmp) : Pointers(lmp){};
|
||||||
|
~MLPOD() override;
|
||||||
|
|
||||||
|
struct podstruct {
|
||||||
|
podstruct();
|
||||||
|
virtual ~podstruct();
|
||||||
|
|
||||||
|
std::vector<std::string> species;
|
||||||
|
int twobody[3];
|
||||||
|
int threebody[4];
|
||||||
|
int fourbody[4];
|
||||||
|
int *pbc;
|
||||||
|
int *elemindex;
|
||||||
|
|
||||||
|
int quadratic22[2];
|
||||||
|
int quadratic23[2];
|
||||||
|
int quadratic24[2];
|
||||||
|
int quadratic33[2];
|
||||||
|
int quadratic34[2];
|
||||||
|
int quadratic44[2];
|
||||||
|
int cubic234[3];
|
||||||
|
int cubic333[3];
|
||||||
|
int cubic444[3];
|
||||||
|
int nelements;
|
||||||
|
int onebody;
|
||||||
|
int besseldegree;
|
||||||
|
int inversedegree;
|
||||||
|
|
||||||
|
int quadraticpod;
|
||||||
|
|
||||||
|
double rin;
|
||||||
|
double rcut;
|
||||||
|
double *besselparams;
|
||||||
|
double *coeff;
|
||||||
|
double *Phi2, *Phi3, *Phi4, *Lambda2, *Lambda3, *Lambda4;
|
||||||
|
|
||||||
|
// variables declaring number of snapshots, descriptors, and combinations
|
||||||
|
|
||||||
|
int nbesselpars = 3;
|
||||||
|
int ns2, ns3,
|
||||||
|
ns4; // number of snapshots for radial basis functions for linear POD potentials
|
||||||
|
int nc2, nc3, nc4; // number of chemical combinations for linear POD potentials
|
||||||
|
int nbf1, nbf2, nbf3, nbf4; // number of basis functions for linear POD potentials
|
||||||
|
int nd1, nd2, nd3, nd4; // number of descriptors for linear POD potentials
|
||||||
|
int nd22, nd23, nd24, nd33, nd34, nd44; // number of descriptors for quadratic POD potentials
|
||||||
|
int nd234, nd333, nd444; // number of descriptors for cubic POD potentials
|
||||||
|
int nrbf3, nabf3, nrbf4, nabf4;
|
||||||
|
int nd, nd1234;
|
||||||
|
|
||||||
|
int snaptwojmax; // also used to tell if SNAP is used when allocating/deallocating
|
||||||
|
int snapchemflag;
|
||||||
|
double snaprfac0;
|
||||||
|
double snapelementradius[10];
|
||||||
|
double snapelementweight[10];
|
||||||
|
};
|
||||||
|
|
||||||
|
struct snastruct {
|
||||||
|
int twojmax;
|
||||||
|
int ncoeff;
|
||||||
|
int idxb_max;
|
||||||
|
int idxu_max;
|
||||||
|
int idxz_max;
|
||||||
|
int idxcg_max;
|
||||||
|
int ntypes;
|
||||||
|
int nelements;
|
||||||
|
int ndoubles; // number of multi-element pairs
|
||||||
|
int ntriples; // number of multi-element triplets
|
||||||
|
int bnormflag;
|
||||||
|
int chemflag;
|
||||||
|
int switchflag;
|
||||||
|
int bzeroflag;
|
||||||
|
int wselfallflag;
|
||||||
|
|
||||||
|
double wself;
|
||||||
|
double rmin0;
|
||||||
|
double rfac0;
|
||||||
|
double rcutfac;
|
||||||
|
double rcutmax;
|
||||||
|
|
||||||
|
int *map; // map types to [0,nelements)
|
||||||
|
int *idx_max;
|
||||||
|
int *idxz;
|
||||||
|
int *idxz_block;
|
||||||
|
int *idxb;
|
||||||
|
int *idxb_block;
|
||||||
|
int *idxu_block;
|
||||||
|
int *idxcg_block;
|
||||||
|
|
||||||
|
double *rcutsq;
|
||||||
|
double *radelem;
|
||||||
|
double *wjelem;
|
||||||
|
double *bzero;
|
||||||
|
double *fac;
|
||||||
|
double *rootpqarray;
|
||||||
|
double *cglist;
|
||||||
|
};
|
||||||
|
|
||||||
|
podstruct pod;
|
||||||
|
snastruct sna;
|
||||||
|
|
||||||
|
// functions for collecting/collating arrays
|
||||||
|
|
||||||
|
void podMatMul(double *c, double *a, double *b, int r1, int c1, int c2);
|
||||||
|
void podArraySetValue(double *y, double a, int n);
|
||||||
|
void podArrayCopy(double *y, double *x, int n);
|
||||||
|
void podArrayFill(int *output, int start, int length);
|
||||||
|
|
||||||
|
// functions for calculating energy and force descriptors
|
||||||
|
|
||||||
|
void podNeighPairs(double *xij, double *x, int *ai, int *aj, int *ti, int *tj, int *pairlist,
|
||||||
|
int *pairnumsum, int *atomtype, int *alist, int inum, int dim);
|
||||||
|
void linear_descriptors(double *gd, double *efatom, double *y, double *tmpmem, int *atomtype,
|
||||||
|
int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint,
|
||||||
|
int natom, int Nij);
|
||||||
|
void quadratic_descriptors(double *d23, double *dd23, double *d2, double *d3, double *dd2,
|
||||||
|
double *dd3, int M2, int M3, int N);
|
||||||
|
void quadratic_descriptors(double *d33, double *dd33, double *d3, double *dd3, int M3, int N);
|
||||||
|
void cubic_descriptors(double *d234, double *dd234, double *d2, double *d3, double *d4,
|
||||||
|
double *dd2, double *dd3, double *dd4, int M2, int M3, int M4, int N);
|
||||||
|
void cubic_descriptors(double *d333, double *Dd333, double *d3, double *Dd3, int M3, int N);
|
||||||
|
double calculate_energyforce(double *force, double *gd, double *gdd, double *coeff, double *tmp,
|
||||||
|
int natom);
|
||||||
|
double energyforce_calculation(double *f, double *gd, double *gdd, double *coeff, double *y,
|
||||||
|
int *atomtype, int *alist, int *pairlist, int *pairnum,
|
||||||
|
int *pairnumsum, int *tmpint, int natom, int Nij);
|
||||||
|
|
||||||
|
// functions for calculating energies and forces
|
||||||
|
|
||||||
|
void podNeighPairs(double *rij, double *x, int *idxi, int *ai, int *aj, int *ti, int *tj,
|
||||||
|
int *pairnumsum, int *atomtype, int *jlist, int *alist, int inum);
|
||||||
|
int lammpsNeighPairs(double *rij, double **x, double rcutsq, int *idxi, int *ai, int *aj, int *ti,
|
||||||
|
int *tj, int *pairnumsum, int *atomtype, int *numneigh, int *ilist,
|
||||||
|
int **jlist, int inum);
|
||||||
|
void linear_descriptors_ij(double *gd, double *eatom, double *rij, double *tmpmem,
|
||||||
|
int *pairnumsum, int *atomtype, int *ai, int *ti, int *tj, int natom,
|
||||||
|
int Nij);
|
||||||
|
double calculate_energy(double *effectivecoeff, double *gd, double *coeff);
|
||||||
|
double calculate_energy(double *energycoeff, double *forcecoeff, double *gd, double *gdall,
|
||||||
|
double *coeff);
|
||||||
|
void calculate_force(double *force, double *effectivecoeff, double *rij, double *tmpmem,
|
||||||
|
int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti,
|
||||||
|
int *tj, int natom, int Nij);
|
||||||
|
void calculate_force(double **force, double *effectivecoeff, double *rij, double *tmpmem,
|
||||||
|
int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti,
|
||||||
|
int *tj, int natom, int Nij);
|
||||||
|
double energyforce_calculation(double *force, double *podcoeff, double *effectivecoeff,
|
||||||
|
double *gd, double *rij, double *tmpmem, int *pairnumsum,
|
||||||
|
int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj,
|
||||||
|
int natom, int Nij);
|
||||||
|
|
||||||
|
};
|
||||||
|
|
||||||
|
} // namespace LAMMPS_NS
|
||||||
|
|
||||||
|
#endif
|
||||||
335
src/ML-POD/pair_pod.cpp
Normal file
335
src/ML-POD/pair_pod.cpp
Normal file
@ -0,0 +1,335 @@
|
|||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
https://www.lammps.org/ Sandia National Laboratories
|
||||||
|
LAMMPS development team: developers@lammps.org
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
Contributing authors: Ngoc Cuong Nguyen (MIT) and Andrew Rohskopf (SNL)
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#include "pair_pod.h"
|
||||||
|
|
||||||
|
#include "mlpod.h"
|
||||||
|
|
||||||
|
#include "atom.h"
|
||||||
|
#include "comm.h"
|
||||||
|
#include "error.h"
|
||||||
|
#include "force.h"
|
||||||
|
#include "math_const.h"
|
||||||
|
#include "memory.h"
|
||||||
|
#include "neigh_list.h"
|
||||||
|
#include "neighbor.h"
|
||||||
|
#include "tokenizer.h"
|
||||||
|
|
||||||
|
#include <cmath>
|
||||||
|
#include <cstring>
|
||||||
|
|
||||||
|
using namespace LAMMPS_NS;
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
PairPOD::PairPOD(LAMMPS *lmp) :
|
||||||
|
Pair(lmp), gd(nullptr), gdall(nullptr), podcoeff(nullptr), newpodcoeff(nullptr),
|
||||||
|
energycoeff(nullptr), forcecoeff(nullptr), podptr(nullptr), tmpmem(nullptr), typeai(nullptr),
|
||||||
|
numneighsum(nullptr), rij(nullptr), idxi(nullptr), ai(nullptr), aj(nullptr), ti(nullptr),
|
||||||
|
tj(nullptr)
|
||||||
|
{
|
||||||
|
single_enable = 0;
|
||||||
|
restartinfo = 0;
|
||||||
|
one_coeff = 1;
|
||||||
|
manybody_flag = 1;
|
||||||
|
centroidstressflag = CENTROID_NOTAVAIL;
|
||||||
|
peratom_warn = true;
|
||||||
|
|
||||||
|
dim = 3;
|
||||||
|
nablockmax = 0;
|
||||||
|
nij = 0;
|
||||||
|
nijmax = 0;
|
||||||
|
szd = 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
PairPOD::~PairPOD()
|
||||||
|
{
|
||||||
|
free_tempmemory();
|
||||||
|
memory->destroy(podcoeff);
|
||||||
|
memory->destroy(newpodcoeff);
|
||||||
|
memory->destroy(gd);
|
||||||
|
memory->destroy(gdall);
|
||||||
|
memory->destroy(energycoeff);
|
||||||
|
memory->destroy(forcecoeff);
|
||||||
|
|
||||||
|
delete podptr;
|
||||||
|
|
||||||
|
if (allocated) {
|
||||||
|
memory->destroy(setflag);
|
||||||
|
memory->destroy(cutsq);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
void PairPOD::compute(int eflag, int vflag)
|
||||||
|
{
|
||||||
|
ev_init(eflag, vflag);
|
||||||
|
|
||||||
|
// we must enforce using F dot r, since we have no energy or stress tally calls.
|
||||||
|
vflag_fdotr = 1;
|
||||||
|
|
||||||
|
if (peratom_warn && (vflag_atom || eflag_atom)) {
|
||||||
|
peratom_warn = false;
|
||||||
|
if (comm->me == 0)
|
||||||
|
error->warning(FLERR, "Pair style pod does not support per-atom energies or stresses");
|
||||||
|
}
|
||||||
|
|
||||||
|
double **x = atom->x;
|
||||||
|
double **f = atom->f;
|
||||||
|
int **firstneigh = list->firstneigh;
|
||||||
|
int *numneigh = list->numneigh;
|
||||||
|
int *type = atom->type;
|
||||||
|
int *ilist = list->ilist;
|
||||||
|
int inum = list->inum;
|
||||||
|
|
||||||
|
// initialize global descriptors to zero
|
||||||
|
|
||||||
|
int nd1234 = podptr->pod.nd1234;
|
||||||
|
podptr->podArraySetValue(gd, 0.0, nd1234);
|
||||||
|
|
||||||
|
for (int ii = 0; ii < inum; ii++) {
|
||||||
|
int i = ilist[ii];
|
||||||
|
int jnum = numneigh[i];
|
||||||
|
|
||||||
|
// allocate temporary memory
|
||||||
|
|
||||||
|
if (nijmax < jnum) {
|
||||||
|
nijmax = MAX(nijmax, jnum);
|
||||||
|
nablockmax = 1;
|
||||||
|
free_tempmemory();
|
||||||
|
estimate_tempmemory();
|
||||||
|
allocate_tempmemory();
|
||||||
|
}
|
||||||
|
|
||||||
|
// get neighbor pairs for atom i
|
||||||
|
|
||||||
|
lammpsNeighPairs(x, firstneigh, type, map, numneigh, i);
|
||||||
|
|
||||||
|
// compute global POD descriptors for atom i
|
||||||
|
|
||||||
|
podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nd1234], numneighsum, typeai, idxi, ti,
|
||||||
|
tj, 1, nij);
|
||||||
|
}
|
||||||
|
|
||||||
|
int nd22 = podptr->pod.nd22;
|
||||||
|
int nd23 = podptr->pod.nd23;
|
||||||
|
int nd24 = podptr->pod.nd24;
|
||||||
|
int nd33 = podptr->pod.nd33;
|
||||||
|
int nd34 = podptr->pod.nd34;
|
||||||
|
int nd44 = podptr->pod.nd44;
|
||||||
|
int nd = podptr->pod.nd;
|
||||||
|
bigint natom = atom->natoms;
|
||||||
|
|
||||||
|
for (int j = nd1234; j < (nd1234 + nd22 + nd23 + nd24 + nd33 + nd34 + nd44); j++)
|
||||||
|
newpodcoeff[j] = podcoeff[j] / (natom);
|
||||||
|
|
||||||
|
for (int j = (nd1234 + nd22 + nd23 + nd24 + nd33 + nd34 + nd44); j < nd; j++)
|
||||||
|
newpodcoeff[j] = podcoeff[j] / (natom * natom);
|
||||||
|
|
||||||
|
// compute energy and effective coefficients
|
||||||
|
eng_vdwl = podptr->calculate_energy(energycoeff, forcecoeff, gd, gdall, newpodcoeff);
|
||||||
|
|
||||||
|
for (int ii = 0; ii < inum; ii++) {
|
||||||
|
int i = ilist[ii];
|
||||||
|
|
||||||
|
// get neighbor pairs for atom i
|
||||||
|
|
||||||
|
lammpsNeighPairs(x, firstneigh, type, map, numneigh, i);
|
||||||
|
|
||||||
|
// compute atomic force for atom i
|
||||||
|
|
||||||
|
podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum, typeai, idxi, ai, aj, ti, tj,
|
||||||
|
1, nij);
|
||||||
|
}
|
||||||
|
|
||||||
|
if (vflag_fdotr) virial_fdotr_compute();
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
global settings
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairPOD::settings(int narg, char ** /* arg */)
|
||||||
|
{
|
||||||
|
if (narg > 0) error->all(FLERR, "Pair style pod accepts no arguments");
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
set coeffs for one or more type pairs
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairPOD::coeff(int narg, char **arg)
|
||||||
|
{
|
||||||
|
const int np1 = atom->ntypes + 1;
|
||||||
|
memory->destroy(setflag);
|
||||||
|
memory->destroy(cutsq);
|
||||||
|
memory->create(setflag, np1, np1, "pair:setflag");
|
||||||
|
memory->create(cutsq, np1, np1, "pair:cutsq");
|
||||||
|
delete[] map;
|
||||||
|
map = new int[np1];
|
||||||
|
allocated = 1;
|
||||||
|
|
||||||
|
if (narg < 4) utils::missing_cmd_args(FLERR, "pair_coeff", error);
|
||||||
|
map_element2type(narg - 4, arg + 4);
|
||||||
|
|
||||||
|
std::string pod_file = std::string(arg[2]); // pod input file
|
||||||
|
std::string coeff_file = std::string(arg[3]); // coefficient input file
|
||||||
|
|
||||||
|
delete podptr;
|
||||||
|
podptr = new MLPOD(lmp, pod_file, coeff_file);
|
||||||
|
|
||||||
|
if (coeff_file != "") {
|
||||||
|
memory->destroy(podcoeff);
|
||||||
|
memory->destroy(newpodcoeff);
|
||||||
|
memory->destroy(energycoeff);
|
||||||
|
memory->destroy(forcecoeff);
|
||||||
|
memory->destroy(gd);
|
||||||
|
memory->destroy(gdall);
|
||||||
|
memory->create(podcoeff, podptr->pod.nd, "pair:podcoeff");
|
||||||
|
memory->create(newpodcoeff, podptr->pod.nd, "pair:newpodcoeff");
|
||||||
|
memory->create(energycoeff, podptr->pod.nd1234, "pair:energycoeff");
|
||||||
|
memory->create(forcecoeff, podptr->pod.nd1234, "pair:forcecoeff");
|
||||||
|
memory->create(gd, podptr->pod.nd1234, "pair:gd");
|
||||||
|
memory->create(gdall, podptr->pod.nd1234, "pair:gdall");
|
||||||
|
podptr->podArrayCopy(podcoeff, podptr->pod.coeff, podptr->pod.nd);
|
||||||
|
podptr->podArrayCopy(newpodcoeff, podptr->pod.coeff, podptr->pod.nd);
|
||||||
|
}
|
||||||
|
|
||||||
|
for (int ii = 0; ii < np1; ii++)
|
||||||
|
for (int jj = 0; jj < np1; jj++) cutsq[ii][jj] = podptr->pod.rcut * podptr->pod.rcut;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
init specific to this pair style
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairPOD::init_style()
|
||||||
|
{
|
||||||
|
if (force->newton_pair == 0) error->all(FLERR, "Pair style pod requires newton pair on");
|
||||||
|
|
||||||
|
// need a full neighbor list
|
||||||
|
|
||||||
|
neighbor->add_request(this, NeighConst::REQ_FULL);
|
||||||
|
|
||||||
|
// reset flag to print warning about per-atom energies or stresses
|
||||||
|
peratom_warn = true;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
init for one type pair i,j and corresponding j,i
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
double PairPOD::init_one(int i, int j)
|
||||||
|
{
|
||||||
|
if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
|
||||||
|
return podptr->pod.rcut;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
memory usage
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
double PairPOD::memory_usage()
|
||||||
|
{
|
||||||
|
double bytes = Pair::memory_usage();
|
||||||
|
return bytes;
|
||||||
|
}
|
||||||
|
|
||||||
|
void PairPOD::free_tempmemory()
|
||||||
|
{
|
||||||
|
memory->destroy(rij);
|
||||||
|
memory->destroy(idxi);
|
||||||
|
memory->destroy(ai);
|
||||||
|
memory->destroy(aj);
|
||||||
|
memory->destroy(ti);
|
||||||
|
memory->destroy(tj);
|
||||||
|
memory->destroy(numneighsum);
|
||||||
|
memory->destroy(typeai);
|
||||||
|
memory->destroy(tmpmem);
|
||||||
|
}
|
||||||
|
|
||||||
|
void PairPOD::allocate_tempmemory()
|
||||||
|
{
|
||||||
|
memory->create(rij, dim * nijmax, "pair:rij");
|
||||||
|
memory->create(idxi, nijmax, "pair:idxi");
|
||||||
|
memory->create(ai, nijmax, "pair:ai");
|
||||||
|
memory->create(aj, nijmax, "pair:aj");
|
||||||
|
memory->create(ti, nijmax, "pair:ti");
|
||||||
|
memory->create(tj, nijmax, "pair:tj");
|
||||||
|
memory->create(numneighsum, nablockmax + 1, "pair:numneighsum");
|
||||||
|
memory->create(typeai, nablockmax, "pair:typeai");
|
||||||
|
memory->create(tmpmem, szd, "pair:tmpmem");
|
||||||
|
}
|
||||||
|
|
||||||
|
void PairPOD::estimate_tempmemory()
|
||||||
|
{
|
||||||
|
int nrbf2 = podptr->pod.nbf2;
|
||||||
|
int nabf3 = podptr->pod.nabf3;
|
||||||
|
int nrbf3 = podptr->pod.nrbf3;
|
||||||
|
int ns2 = podptr->pod.ns2;
|
||||||
|
int ns3 = podptr->pod.ns3;
|
||||||
|
|
||||||
|
szd = dim * nijmax + (1 + dim) * nijmax * MAX(nrbf2 + ns2, nrbf3 + ns3) + (nabf3 + 1) * 7;
|
||||||
|
int szsnap = 0;
|
||||||
|
if (podptr->sna.twojmax > 0) {
|
||||||
|
szsnap += nijmax * dim;
|
||||||
|
szsnap += MAX(2 * podptr->sna.idxu_max * nijmax,
|
||||||
|
2 * podptr->sna.idxz_max * podptr->sna.ndoubles *
|
||||||
|
nablockmax); // (Ur, Ui) and (Zr, Zi)
|
||||||
|
szsnap += 2 * podptr->sna.idxu_max * dim * nijmax; // dUr, dUi
|
||||||
|
szsnap += MAX(podptr->sna.idxb_max * podptr->sna.ntriples * dim * nijmax,
|
||||||
|
2 * podptr->sna.idxu_max * podptr->sna.nelements *
|
||||||
|
nablockmax); // dblist and (Utotr, Utoti)
|
||||||
|
}
|
||||||
|
|
||||||
|
szd = MAX(szsnap, szd);
|
||||||
|
szd = nablockmax * (podptr->pod.nd1234) + szd;
|
||||||
|
}
|
||||||
|
|
||||||
|
void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *map,
|
||||||
|
int *numneigh, int gi)
|
||||||
|
{
|
||||||
|
|
||||||
|
double rcutsq = podptr->pod.rcut * podptr->pod.rcut;
|
||||||
|
|
||||||
|
nij = 0;
|
||||||
|
int itype = map[atomtypes[gi]] + 1;
|
||||||
|
int m = numneigh[gi];
|
||||||
|
typeai[0] = itype;
|
||||||
|
for (int l = 0; l < m; l++) { // loop over each atom around atom i
|
||||||
|
int gj = firstneigh[gi][l]; // atom j
|
||||||
|
double delx = x[gj][0] - x[gi][0]; // xj - xi
|
||||||
|
double dely = x[gj][1] - x[gi][1]; // xj - xi
|
||||||
|
double delz = x[gj][2] - x[gi][2]; // xj - xi
|
||||||
|
double rsq = delx * delx + dely * dely + delz * delz;
|
||||||
|
if (rsq < rcutsq && rsq > 1e-20) {
|
||||||
|
rij[nij * 3 + 0] = delx;
|
||||||
|
rij[nij * 3 + 1] = dely;
|
||||||
|
rij[nij * 3 + 2] = delz;
|
||||||
|
idxi[nij] = 0;
|
||||||
|
ai[nij] = gi;
|
||||||
|
aj[nij] = gj;
|
||||||
|
ti[nij] = itype;
|
||||||
|
tj[nij] = map[atomtypes[gj]] + 1;
|
||||||
|
nij++;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
numneighsum[0] = 0;
|
||||||
|
numneighsum[1] = nij;
|
||||||
|
}
|
||||||
81
src/ML-POD/pair_pod.h
Normal file
81
src/ML-POD/pair_pod.h
Normal file
@ -0,0 +1,81 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
https://www.lammps.org/ Sandia National Laboratories
|
||||||
|
LAMMPS development team: developers@lammps.org
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#ifdef PAIR_CLASS
|
||||||
|
// clang-format off
|
||||||
|
PairStyle(pod,PairPOD);
|
||||||
|
// clang-format on
|
||||||
|
#else
|
||||||
|
|
||||||
|
#ifndef LMP_PAIR_POD_H
|
||||||
|
#define LMP_PAIR_POD_H
|
||||||
|
|
||||||
|
#include "pair.h"
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class PairPOD : public Pair {
|
||||||
|
public:
|
||||||
|
PairPOD(class LAMMPS *);
|
||||||
|
~PairPOD() override;
|
||||||
|
void compute(int, int) override;
|
||||||
|
|
||||||
|
void settings(int, char **) override;
|
||||||
|
void coeff(int, char **) override;
|
||||||
|
void init_style() override;
|
||||||
|
double init_one(int, int) override;
|
||||||
|
double memory_usage() override;
|
||||||
|
|
||||||
|
int dim; // typically 3
|
||||||
|
|
||||||
|
double *gd; // global linear descriptors
|
||||||
|
double *gdall; // global linear descriptors summed over all MPI ranks
|
||||||
|
double *podcoeff; // POD coefficients
|
||||||
|
double *newpodcoeff; // normalized POD coefficients
|
||||||
|
double *energycoeff; // energy coefficients
|
||||||
|
double *forcecoeff; // force coefficients
|
||||||
|
|
||||||
|
void estimate_tempmemory();
|
||||||
|
void free_tempmemory();
|
||||||
|
void allocate_tempmemory();
|
||||||
|
|
||||||
|
void lammpsNeighPairs(double **x, int **firstneigh, int *atomtype, int *map, int *numneigh,
|
||||||
|
int i);
|
||||||
|
|
||||||
|
protected:
|
||||||
|
int nablockmax; // maximum number of atoms per computation block
|
||||||
|
int nij; // number of atom pairs
|
||||||
|
int nijmax; // maximum number of atom pairs
|
||||||
|
int szd; // size of tmpmem
|
||||||
|
|
||||||
|
class MLPOD *podptr;
|
||||||
|
|
||||||
|
// temporary arrays for computation blocks
|
||||||
|
|
||||||
|
double *tmpmem; // temporary memory
|
||||||
|
int *typeai; // types of atoms I only
|
||||||
|
int *numneighsum; // cumulative sum for an array of numbers of neighbors
|
||||||
|
double *rij; // (xj - xi) for all pairs (I, J)
|
||||||
|
int *idxi; // storing linear indices for all pairs (I, J)
|
||||||
|
int *ai; // IDs of atoms I for all pairs (I, J)
|
||||||
|
int *aj; // IDs of atoms J for all pairs (I, J)
|
||||||
|
int *ti; // types of atoms I for all pairs (I, J)
|
||||||
|
int *tj; // types of atoms J for all pairs (I, J)
|
||||||
|
|
||||||
|
bool peratom_warn; // print warning about missing per-atom energies or stresses
|
||||||
|
};
|
||||||
|
|
||||||
|
} // namespace LAMMPS_NS
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#endif
|
||||||
@ -99,6 +99,7 @@ PACKAGE = \
|
|||||||
misc \
|
misc \
|
||||||
ml-hdnnp \
|
ml-hdnnp \
|
||||||
ml-pace \
|
ml-pace \
|
||||||
|
ml-pod \
|
||||||
ml-quip \
|
ml-quip \
|
||||||
ml-rann \
|
ml-rann \
|
||||||
ml-snap \
|
ml-snap \
|
||||||
@ -228,6 +229,7 @@ PACKLIB = \
|
|||||||
molfile \
|
molfile \
|
||||||
netcdf \
|
netcdf \
|
||||||
ml-pace \
|
ml-pace \
|
||||||
|
ml-pod \
|
||||||
plumed \
|
plumed \
|
||||||
qmmm \
|
qmmm \
|
||||||
ml-quip \
|
ml-quip \
|
||||||
@ -238,7 +240,7 @@ PACKLIB = \
|
|||||||
|
|
||||||
PACKSYS = compress latboltz mpiio python
|
PACKSYS = compress latboltz mpiio python
|
||||||
|
|
||||||
PACKINT = atc awpmd colvars electrode gpu kokkos mesont poems
|
PACKINT = atc awpmd colvars electrode gpu kokkos mesont ml-pod poems
|
||||||
|
|
||||||
PACKEXT = \
|
PACKEXT = \
|
||||||
adios \
|
adios \
|
||||||
|
|||||||
@ -379,8 +379,9 @@ TEST(PairStyle, plain)
|
|||||||
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
|
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
|
||||||
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
|
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
|
||||||
// skip comparing per-atom energy with total energy for "kim" and "in.conp"
|
// skip comparing per-atom energy with total energy for "kim" and "in.conp"
|
||||||
if (std::string("kim") != lmp->force->pair_style &&
|
if ((std::string("kim") != lmp->force->pair_style) &&
|
||||||
std::string("in.conp") != test_config.input_file)
|
(std::string("pod") != lmp->force->pair_style) &&
|
||||||
|
(std::string("in.conp") != test_config.input_file))
|
||||||
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
|
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
|
||||||
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
|
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
|
||||||
|
|
||||||
|
|||||||
156
unittest/force-styles/tests/manybody-pair-pod.yaml
Normal file
156
unittest/force-styles/tests/manybody-pair-pod.yaml
Normal file
@ -0,0 +1,156 @@
|
|||||||
|
---
|
||||||
|
lammps_version: 3 Nov 2022
|
||||||
|
date_generated: Thu Dec 1 23:18:00 2022
|
||||||
|
epsilon: 5e-11
|
||||||
|
skip_tests:
|
||||||
|
prerequisites: ! |
|
||||||
|
pair pod
|
||||||
|
pre_commands: ! |
|
||||||
|
variable newton_pair delete
|
||||||
|
variable newton_pair index on
|
||||||
|
post_commands: ! ""
|
||||||
|
input_file: in.manybody
|
||||||
|
pair_style: pod
|
||||||
|
pair_coeff: ! |
|
||||||
|
* * Ta_param.pod Ta_coeff.pod Ta Ta Ta Ta Ta Ta Ta Ta
|
||||||
|
extract: ! ""
|
||||||
|
natoms: 64
|
||||||
|
init_vdwl: -528.2910264879091
|
||||||
|
init_coul: 0
|
||||||
|
init_stress: ! |2-
|
||||||
|
8.3402602596264614e+00 2.0643446850903056e+00 1.5678421067854520e+01 -2.9333918215385154e+01 1.1525924506418683e+02 -1.5484432052782759e+00
|
||||||
|
init_forces: ! |2
|
||||||
|
1 -2.3392393040434762e+00 6.6115449678096514e+00 6.3527759473517156e+00
|
||||||
|
2 -6.2200179688845711e+00 -2.3262609632188291e+00 -5.8808304295691327e+00
|
||||||
|
3 5.9926007198108278e-01 1.1403349257840218e+00 -9.4165026520447437e-01
|
||||||
|
4 -4.3700401366848958e+00 6.7048502738679057e+00 3.5634847031773593e+00
|
||||||
|
5 -1.7470266510830950e+00 -2.2743594271203493e+00 2.4630591043738376e-01
|
||||||
|
6 2.7662435046081360e+00 7.4528086029205447e+00 1.6339061500227601e+00
|
||||||
|
7 -2.9166253939568025e+00 -2.4536749402602376e+00 2.3182705383557933e+00
|
||||||
|
8 2.8946709981057628e-01 1.5909888405138495e+00 -2.1105547647724223e+00
|
||||||
|
9 -1.5405949554576286e+00 -6.1324586921740476e+00 -7.0213669939760557e+00
|
||||||
|
10 -1.5334402378809839e+00 -4.4115934928250260e+00 -6.0498836493599777e+00
|
||||||
|
11 8.1115391088463884e+00 -8.3763095375040244e+00 5.2840196513645203e+00
|
||||||
|
12 -1.4493449045465287e+01 -9.0119905221230852e+00 -9.1884252425735404e+00
|
||||||
|
13 -3.1435238028908983e+00 1.5461007451567864e+01 -1.0076469584259284e+00
|
||||||
|
14 -5.4205532111806916e+00 9.9326708251595193e+00 2.2979562969461060e+00
|
||||||
|
15 -1.0589399394041576e+01 9.6706823152119537e+00 -8.9048432574359762e+00
|
||||||
|
16 4.5379777179391692e+00 2.6753273724858251e+00 1.6728868669531220e+01
|
||||||
|
17 2.4231102065317467e+00 6.6764545944727640e+00 -1.0929016615111141e+01
|
||||||
|
18 1.9001246269761145e+00 -3.6109316050143847e-01 9.5729789832831536e+00
|
||||||
|
19 -4.4582683048316527e+00 -3.8337351622472888e+00 -2.3885319247539311e-01
|
||||||
|
20 -1.7234496227840264e+01 3.3880881715108195e+00 1.2553324705664071e+00
|
||||||
|
21 3.8327346102873112e+00 1.3689088998574568e+00 -6.7734781208496067e+00
|
||||||
|
22 -1.7001862101985854e+01 7.9556220149572905e+00 -1.1396344475647043e+01
|
||||||
|
23 2.9704272880493647e+00 5.6280520280509627e+00 4.4599373849291188e+00
|
||||||
|
24 5.1191743796738054e+00 5.2439635854557300e+00 6.9669903792262637e+00
|
||||||
|
25 3.1385438320794972e+00 1.5005115524258683e-01 3.5282799800496791e+00
|
||||||
|
26 -1.4971212625777275e+00 -1.5993407658221612e+00 4.4215766627169029e-02
|
||||||
|
27 5.8677239676274295e+00 -1.3937781993546274e+00 3.0680498990918013e+00
|
||||||
|
28 1.6650007215138052e+00 1.4050177349920281e+00 1.1885511993248887e+01
|
||||||
|
29 -8.9875167123509261e+00 8.8933864134358698e-01 -3.6241931326798387e+00
|
||||||
|
30 -3.4012728709189108e+00 5.3067868144126020e+00 -1.7059788210178979e+00
|
||||||
|
31 -1.6808177204782935e+00 3.6001199301353184e+00 -1.8965796755169291e+00
|
||||||
|
32 -8.4589813130988354e+00 1.4471022875060062e+00 -1.9000039702897311e+00
|
||||||
|
33 1.2004088752851128e+01 -7.6040571970971325e+00 8.9711523713098167e+00
|
||||||
|
34 -5.7853936051884869e-01 -5.5952766750718474e-01 1.8048877814027433e+00
|
||||||
|
35 1.7041340304224681e+00 -2.1620245429916412e+00 7.3832310666592491e+00
|
||||||
|
36 1.0759330410207228e+00 -5.2129028438242146e+00 -1.6618705041668638e+00
|
||||||
|
37 -4.3766428392731020e+00 6.0078246009400225e+00 -6.3940625140062162e+00
|
||||||
|
38 5.0631928812981353e-01 -1.9854379582110893e+00 -8.7394124979891918e-01
|
||||||
|
39 3.9645469430932123e+00 -4.0889983203207603e+00 -9.4674125279283405e+00
|
||||||
|
40 1.1408365247060711e+01 -4.9051255563902521e+00 -3.5203986381487034e+00
|
||||||
|
41 8.9930170478826255e-01 -2.9723940028022749e-01 -2.7822061438575032e+00
|
||||||
|
42 -8.2546434609765491e+00 -5.0786202506116558e+00 -3.1610980747309330e+00
|
||||||
|
43 1.7453841082299018e-01 -1.4317767182746747e+01 9.5388782303919595e-01
|
||||||
|
44 9.2833287607601704e+00 -1.0681022246160646e+01 6.1028355724777370e+00
|
||||||
|
45 -6.8974324969212919e-01 6.3655097649365064e+00 -8.9950272187335738e+00
|
||||||
|
46 -1.9136248882346150e+00 -4.0755806589261594e+00 1.1571248503615134e+01
|
||||||
|
47 6.3780001004629598e+00 5.1350413335416709e+00 2.8185819965629695e+00
|
||||||
|
48 2.3349283531253415e+00 2.1970268162712099e+00 1.6856734874305396e-01
|
||||||
|
49 -2.7493238702004135e+00 -1.1923367561779225e+01 -7.9142306720304925e+00
|
||||||
|
50 2.1137961711743793e+00 7.2552695007878203e+00 -3.0372809596181289e+00
|
||||||
|
51 -4.0124421354950526e+00 8.4837473611119112e+00 8.7141826644925846e+00
|
||||||
|
52 1.1814661298567525e+01 -1.2353995700415600e+01 1.3991622034448220e+01
|
||||||
|
53 5.1071497748726138e+00 7.9192961995549869e+00 3.0451616568663176e+00
|
||||||
|
54 5.7344562859078723e+00 -5.6931437492303356e+00 -4.8826542194642482e+00
|
||||||
|
55 7.3943947205193865e+00 -8.5087783592690300e+00 -9.0269109278555035e+00
|
||||||
|
56 -1.2364980298872756e+00 2.8110998820116406e+00 -5.9239020363740682e+00
|
||||||
|
57 6.7325527399301921e-01 -3.6874160252952128e+00 2.8091898013156175e-02
|
||||||
|
58 7.1394993630780750e+00 -4.6917597169219567e+00 3.7096580604620573e+00
|
||||||
|
59 7.1384731244518367e+00 4.5429051835770045e+00 -3.7696484765066689e+00
|
||||||
|
60 -2.7523129793377530e+00 -1.3097943737066757e+01 -7.8971319483098377e+00
|
||||||
|
61 -1.0075765403185517e+00 3.0273548833080430e+00 7.4229195890612620e-01
|
||||||
|
62 -7.4584126192112432e+00 6.1810894357594544e+00 -4.7073228253497668e+00
|
||||||
|
63 5.5714938235965326e+00 -7.2641750905285418e+00 -1.3520886322174430e-01
|
||||||
|
64 6.4220149841744343e+00 6.1375922336668411e+00 1.4507671903798933e+01
|
||||||
|
run_vdwl: -528.4347251401716
|
||||||
|
run_coul: 0
|
||||||
|
run_stress: ! |2-
|
||||||
|
7.7971581234640315e+00 1.8180180509574915e+00 1.5567974498446516e+01 -2.9195299100177184e+01 1.1463660454201184e+02 -5.2901271066816291e-01
|
||||||
|
run_forces: ! |2
|
||||||
|
1 -2.3557887177307792e+00 6.5793731923015173e+00 6.3446661307546002e+00
|
||||||
|
2 -6.2367472254464031e+00 -2.3761037176199591e+00 -5.8990027484700320e+00
|
||||||
|
3 5.3238059272327787e-01 1.1536607145682118e+00 -8.5829897588453263e-01
|
||||||
|
4 -4.3203333339340588e+00 6.6864673083581083e+00 3.4793826832962589e+00
|
||||||
|
5 -1.7840492185151171e+00 -2.3155960934908837e+00 2.7377581222153680e-01
|
||||||
|
6 2.8816106613622541e+00 7.4501692252795770e+00 1.7092006941013815e+00
|
||||||
|
7 -2.8584187538461769e+00 -2.3893423666220168e+00 2.2712697534638027e+00
|
||||||
|
8 2.6439659507712282e-01 1.5681078897310405e+00 -2.1056485467168455e+00
|
||||||
|
9 -1.6108220540466460e+00 -6.1741812147002300e+00 -7.0538474688530526e+00
|
||||||
|
10 -1.5537395777250562e+00 -4.3955446040745887e+00 -5.9667736677685053e+00
|
||||||
|
11 8.0104517885225182e+00 -8.3131733252237368e+00 5.2213147662230943e+00
|
||||||
|
12 -1.4435736887913940e+01 -8.9362068248018307e+00 -9.1408788688901357e+00
|
||||||
|
13 -2.9914115492926050e+00 1.5429230434822207e+01 -9.0984604918070788e-01
|
||||||
|
14 -5.4746584593313159e+00 9.9027748295330564e+00 2.2366269028203853e+00
|
||||||
|
15 -1.0550844601713422e+01 9.6107656645359096e+00 -8.8185763639657502e+00
|
||||||
|
16 4.5023825249444860e+00 2.6965293303384019e+00 1.6638570998809584e+01
|
||||||
|
17 2.3773309428087694e+00 6.6422561690528514e+00 -1.0829016891781128e+01
|
||||||
|
18 1.8114374434267531e+00 -3.0183319744394677e-01 9.6008681727027714e+00
|
||||||
|
19 -4.5474501019651816e+00 -3.8744552075410721e+00 -2.7559291041454143e-01
|
||||||
|
20 -1.7142681562663874e+01 3.3426003047767030e+00 1.1954254910500022e+00
|
||||||
|
21 3.8576154875972057e+00 1.2952295974238952e+00 -6.8418604194700734e+00
|
||||||
|
22 -1.6932518707227068e+01 7.9121058022000454e+00 -1.1375062696143653e+01
|
||||||
|
23 2.9996562341895361e+00 5.6579801576633635e+00 4.4728006000546641e+00
|
||||||
|
24 5.1680026224182871e+00 5.1810573601411045e+00 6.9298319426021155e+00
|
||||||
|
25 3.1353884361512914e+00 1.6058771944664529e-01 3.4758213715479744e+00
|
||||||
|
26 -1.5161565674716488e+00 -1.5510416049393845e+00 5.1443392259165305e-02
|
||||||
|
27 5.8829868840537012e+00 -1.4576271120974353e+00 3.0939941761392094e+00
|
||||||
|
28 1.6230499697020511e+00 1.4636285126942963e+00 1.1875062811913887e+01
|
||||||
|
29 -9.0044083076844927e+00 8.9978643282364112e-01 -3.6333182759219680e+00
|
||||||
|
30 -3.3592923882740333e+00 5.2571864710026954e+00 -1.7077396196968402e+00
|
||||||
|
31 -1.6500480953824879e+00 3.5931111402419305e+00 -1.8893711494790042e+00
|
||||||
|
32 -8.3873358693088083e+00 1.4007390010793448e+00 -1.9140680409249233e+00
|
||||||
|
33 1.1929925271781036e+01 -7.5607293607213562e+00 8.9276374053193166e+00
|
||||||
|
34 -5.8208023141639853e-01 -5.5745007964822024e-01 1.8277744619456637e+00
|
||||||
|
35 1.7136741165547187e+00 -2.1140334235225700e+00 7.3627368355304368e+00
|
||||||
|
36 9.8461575627457365e-01 -5.1895947221609999e+00 -1.7416681629788844e+00
|
||||||
|
37 -4.3479597602556987e+00 5.9771199348457786e+00 -6.4035952128921325e+00
|
||||||
|
38 5.4022686330729042e-01 -1.9715997267295688e+00 -8.5655067815022723e-01
|
||||||
|
39 3.9223699424296088e+00 -4.0527508147694391e+00 -9.4209981476048874e+00
|
||||||
|
40 1.1452927978439993e+01 -4.8883937399550499e+00 -3.5415966186040104e+00
|
||||||
|
41 9.6744931407782142e-01 -2.1966543538862224e-01 -2.7321296820305050e+00
|
||||||
|
42 -8.2423780480934816e+00 -5.1198905741883944e+00 -3.2132369293703431e+00
|
||||||
|
43 1.3449232112837139e-01 -1.4266031489439955e+01 9.0529636113665890e-01
|
||||||
|
44 9.2864716878942914e+00 -1.0653224674860530e+01 6.0756644746289155e+00
|
||||||
|
45 -7.3279419010510516e-01 6.2791577709783972e+00 -8.9108524114379080e+00
|
||||||
|
46 -1.9039679778788625e+00 -4.0528901631980760e+00 1.1630733460046352e+01
|
||||||
|
47 6.3763337760997540e+00 5.1233125844104510e+00 2.8138206914970656e+00
|
||||||
|
48 2.3380859800951628e+00 2.2326450966381390e+00 1.5287384487626418e-01
|
||||||
|
49 -2.8014223230382376e+00 -1.2044581352367127e+01 -8.0347575819620474e+00
|
||||||
|
50 2.1422145518477187e+00 7.2424826745901107e+00 -3.0637741546937911e+00
|
||||||
|
51 -4.1001979259164552e+00 8.5374368127020315e+00 8.7144930213835430e+00
|
||||||
|
52 1.1806523391252540e+01 -1.2284601329073553e+01 1.3944720496276224e+01
|
||||||
|
53 5.1475653317387939e+00 8.0227245379881804e+00 3.2309313222296896e+00
|
||||||
|
54 5.7087433874913218e+00 -5.6601583438330563e+00 -4.8237069484155661e+00
|
||||||
|
55 7.3380406496835295e+00 -8.4939091917007623e+00 -8.9244600192476753e+00
|
||||||
|
56 -1.2296439276523572e+00 2.7286867585656513e+00 -5.9003523038759793e+00
|
||||||
|
57 6.7476852384192298e-01 -3.7254641308262482e+00 2.8703807089098310e-02
|
||||||
|
58 7.1320373971199791e+00 -4.6322478918816286e+00 3.6412286305653043e+00
|
||||||
|
59 7.1937029046281671e+00 4.5742558433451368e+00 -3.7956679883677404e+00
|
||||||
|
60 -2.8288653495291820e+00 -1.3157182815231137e+01 -8.0095169657552905e+00
|
||||||
|
61 -9.9276745329887783e-01 3.0408835454693719e+00 7.7871977254688995e-01
|
||||||
|
62 -7.4381007616019534e+00 6.1448378054475778e+00 -4.6683183548425067e+00
|
||||||
|
63 5.5682593755810563e+00 -7.3119820285913608e+00 -2.0100166481798887e-01
|
||||||
|
64 6.5075012240147911e+00 6.2545959336473818e+00 1.4555696233577285e+01
|
||||||
|
...
|
||||||
Reference in New Issue
Block a user