A modification to SW potential
This commit is contained in:
Wengen Ouyang
@ -14,7 +14,15 @@ Syntax
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.. code-block:: LAMMPS
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pair_style sw
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pair_style style keywords values
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* style = *sw* or *sw/gpu* or *sw/omp*
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* keyword = *modify*
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.. parsed-literal::
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*modify* value = flag
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flag = 0/1 to turn off/on the modification
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Examples
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""""""""
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@ -25,6 +33,9 @@ Examples
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pair_coeff * * si.sw Si
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pair_coeff * * GaN.sw Ga N Ga
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pair_style sw modify 1
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pair_coeff * * tmd.sw Mo S S
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Description
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"""""""""""
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@ -157,16 +168,52 @@ used for anything and can be set to 0.0 if desired.
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This is also true for the parameters in :math:`\phi_3` that are
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taken from the ij and ik pairs (:math:`\sigma`, *a*, :math:`\gamma`)
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The *modify* keyword computes the energy E of a system of atoms, whose
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formula is the same as the Stillinger-Weber potential. The only modification
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is in the three-body term, where :math:`\delta = \cos \theta_{ijk} - \cos \theta_{0ijk}`
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is modified with the following function:
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.. math::
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g_C(\delta) & = \left\{ \begin{array} {r@{\quad:\quad}l}
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1 & \delta < \delta_1 \\
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\frac{1}{2} + \frac{1}{2} \cos \left( \pi \frac{\delta-\delta_1}{\delta_2 - \delta_1} \right) &
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\delta_1 < \delta < \delta_2 \\
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0 & \delta > \delta_2
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\end{array} \right. \\
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The *modify* keyword is designed for simulations of materials when
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distinguishing three-body angles are necessary, such as borophene
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and transition metal dichalcogenide, which cannot be described
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by the original code for the Stillinger-Weber potential. Validation,
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benchmark tests, and applications of the *modify* keyword can be found in
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:ref:`(Jiang_1) <Jiang1>` and :ref:`(Jiang_2) <Jiang2>`.
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----------
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.. include:: accel_styles.rst
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Styles with a *gpu*, *intel*, *kk*, *omp*, or *opt* suffix are
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functionally the same as the corresponding style without the suffix.
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They have been optimized to run faster, depending on your available
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hardware, as discussed on the :doc:`Speed packages <Speed_packages>` doc
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page. The accelerated styles take the same arguments and should
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produce the same results, except for round-off and precision issues.
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.. note::
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These accelerated styles are part of the GPU, INTEL, KOKKOS,
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OPENMP and OPT packages, respectively. They are only enabled if
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LAMMPS was built with those packages. See the :doc:`Build package <Build_package>` page for more info.
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When using the INTEL package with this style, there is an additional
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5 to 10 percent performance improvement when the Stillinger-Weber
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parameters p and q are set to 4 and 0 respectively. These
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parameters are common for modeling silicon and water.
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You can specify the accelerated styles explicitly in your input script
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by including their suffix, or you can use the :doc:`-suffix command-line switch <Run_options>` when you invoke LAMMPS, or you can use the
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:doc:`suffix <suffix>` command in your input script.
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When using the INTEL package with this style, there is an
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additional 5 to 10 percent performance improvement when the
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Stillinger-Weber parameters p and q are set to 4 and 0 respectively.
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These parameters are common for modeling silicon and water.
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See the :doc:`Speed packages <Speed_packages>` page for more
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instructions on how to use the accelerated styles effectively.
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----------
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@ -220,3 +267,11 @@ none
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.. _Stillinger2:
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**(Stillinger)** Stillinger and Weber, Phys Rev B, 31, 5262 (1985).
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.. _Jiang1:
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**(Jiang_1)** J.-W. Jiang, Nanotechnology 26, 315706 (2015).
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.. _Jiang2:
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**(Jiang_2)** J.-W. Jiang, Acta Mech. Solida. Sin 32, 17 (2019).
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33
examples/sw/in.mos2
Normal file
33
examples/sw/in.mos2
Normal file
@ -0,0 +1,33 @@
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# bilayer MoS2
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units metal
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boundary p p f
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processors * * 1
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atom_style full
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read_data ./single_layer_MoS2.data
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variable mS equal 32.065 # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg
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variable mMo equal 95.94 # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg
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mass * ${mS}
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mass 1 ${mMo}
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########################## Define potentials ################################
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pair_style sw modify 1
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pair_coeff * * tmd.sw Mo S S
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#########################################################################
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### Simulation settings ####
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timestep 0.001
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velocity all create 300.0 12345
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############################
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# Output
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thermo 500
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thermo_style custom step etotal pe ke temp
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thermo_modify lost warn
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###### Run molecular dynamics ######
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fix thermostat all nve
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run 5000
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109
examples/sw/log.27Oct21.mos2.icc.1.lmp
Normal file
109
examples/sw/log.27Oct21.mos2.icc.1.lmp
Normal file
@ -0,0 +1,109 @@
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LAMMPS (27 Oct 2021)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# bilayer MoS2
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units metal
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boundary p p f
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processors * * 1
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atom_style full
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read_data ./single_layer_MoS2.data
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Reading data file ...
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triclinic box = (0.0000000 0.0000000 -100.00000) to (51.152320 44.299209 100.00000) with tilt (25.576160 0.0000000 0.0000000)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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768 atoms
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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0 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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special bonds CPU = 0.000 seconds
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read_data CPU = 0.006 seconds
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variable mS equal 32.065 # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg
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variable mMo equal 95.94 # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg
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mass * ${mS}
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mass * 32.065
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mass 1 ${mMo}
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mass 1 95.94
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########################## Define potentials ################################
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pair_style sw modify 1
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pair_coeff * * tmd.sw Mo S S
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Reading sw potential file tmd.sw with DATE: 2018-03-26
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#########################################################################
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### Simulation settings ####
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timestep 0.001
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velocity all create 300.0 12345
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############################
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# Output
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thermo 500
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thermo_style custom step etotal pe ke temp
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thermo_modify lost warn
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###### Run molecular dynamics ######
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fix thermostat all nve
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run 5000
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.158796
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ghost atom cutoff = 5.158796
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binsize = 2.579398, bins = 30 18 78
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair sw, perpetual
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attributes: full, newton on
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pair build: full/bin
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 6.538 | 6.538 | 6.538 Mbytes
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Step TotEng PotEng KinEng Temp
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0 -899.28605 -929.02881 29.742759 300
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500 -899.28626 -922.45519 23.168929 233.69313
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1000 -899.29247 -925.86547 26.573002 268.02828
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1500 -899.27957 -916.95478 17.675214 178.28084
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2000 -899.28171 -918.38728 19.105573 192.70814
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2500 -899.28732 -922.50423 23.21691 234.17709
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3000 -899.28195 -918.74112 19.459174 196.27473
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3500 -899.27944 -918.03105 18.751604 189.13784
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4000 -899.28397 -920.50737 21.223397 214.06955
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4500 -899.28386 -919.79154 20.507685 206.85053
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5000 -899.28077 -918.78947 19.508698 196.77425
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Loop time of 3.13855 on 1 procs for 5000 steps with 768 atoms
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Performance: 137.643 ns/day, 0.174 hours/ns, 1593.092 timesteps/s
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99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 3.0292 | 3.0292 | 3.0292 | 0.0 | 96.52
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Bond | 0.0033211 | 0.0033211 | 0.0033211 | 0.0 | 0.11
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 0.64
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Output | 0.0005136 | 0.0005136 | 0.0005136 | 0.0 | 0.02
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Modify | 0.051294 | 0.051294 | 0.051294 | 0.0 | 1.63
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Other | | 0.03422 | | | 1.09
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Nlocal: 768.000 ave 768 max 768 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 354.000 ave 354 max 354 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 20480.0 ave 20480 max 20480 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 20480
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Ave neighs/atom = 26.666667
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Ave special neighs/atom = 0.0000000
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:03
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781
examples/sw/single_layer_MoS2.data
Normal file
781
examples/sw/single_layer_MoS2.data
Normal file
@ -0,0 +1,781 @@
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Single layer MoS2
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768 atoms
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3 atom types
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0.0000000000000000 51.1523200000000177 xlo xhi
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0.0000000000000000 44.2992085825108320 ylo yhi
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-100.0000000000000000 100.0000000000000000 zlo zhi
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25.5761600000000088 0.0000000000000000 0.0000000000000000 xy xz yz
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Atoms
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1 1 2 -0.26 0.000000000000000 0.000000000000000 -1.596930000000000
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2 1 3 -0.26 0.000000000000000 0.000000000000000 1.596930000000000
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3 1 1 0.52 0.000000000000000 1.845800357604618 0.000000000000000
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4 1 2 -0.26 1.598510000000001 2.768700536406927 -1.596930000000000
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5 1 3 -0.26 1.598510000000001 2.768700536406927 1.596930000000000
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6 1 1 0.52 1.598510000000001 4.614500894011545 0.000000000000000
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7 1 2 -0.26 3.197020000000001 5.537401072813854 -1.596930000000000
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8 1 3 -0.26 3.197020000000001 5.537401072813854 1.596930000000000
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9 1 1 0.52 3.197020000000001 7.383201430418472 0.000000000000000
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10 1 2 -0.26 4.795530000000002 8.306101609220781 -1.596930000000000
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11 1 3 -0.26 4.795530000000002 8.306101609220781 1.596930000000000
|
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12 1 1 0.52 4.795530000000002 10.151901966825399 0.000000000000000
|
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13 1 2 -0.26 6.394040000000002 11.074802145627708 -1.596930000000000
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14 1 3 -0.26 6.394040000000002 11.074802145627708 1.596930000000000
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15 1 1 0.52 6.394040000000002 12.920602503232326 0.000000000000000
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16 1 2 -0.26 7.992550000000003 13.843502682034635 -1.596930000000000
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17 1 3 -0.26 7.992550000000003 13.843502682034635 1.596930000000000
|
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18 1 1 0.52 7.992550000000003 15.689303039639253 0.000000000000000
|
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19 1 2 -0.26 9.591060000000003 16.612203218441562 -1.596930000000000
|
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20 1 3 -0.26 9.591060000000003 16.612203218441562 1.596930000000000
|
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21 1 1 0.52 9.591060000000003 18.458003576046180 0.000000000000000
|
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22 1 2 -0.26 11.189570000000004 19.380903754848489 -1.596930000000000
|
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23 1 3 -0.26 11.189570000000004 19.380903754848489 1.596930000000000
|
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24 1 1 0.52 11.189570000000004 21.226704112453107 0.000000000000000
|
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25 1 2 -0.26 12.788080000000004 22.149604291255416 -1.596930000000000
|
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26 1 3 -0.26 12.788080000000004 22.149604291255416 1.596930000000000
|
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27 1 1 0.52 12.788080000000004 23.995404648860034 0.000000000000000
|
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28 1 2 -0.26 14.386590000000005 24.918304827662343 -1.596930000000000
|
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29 1 3 -0.26 14.386590000000005 24.918304827662343 1.596930000000000
|
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30 1 1 0.52 14.386590000000005 26.764105185266961 0.000000000000000
|
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31 1 2 -0.26 15.985100000000006 27.687005364069270 -1.596930000000000
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32 1 3 -0.26 15.985100000000006 27.687005364069270 1.596930000000000
|
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33 1 1 0.52 15.985100000000006 29.532805721673888 0.000000000000000
|
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34 1 2 -0.26 17.583610000000006 30.455705900476197 -1.596930000000000
|
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35 1 3 -0.26 17.583610000000006 30.455705900476197 1.596930000000000
|
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36 1 1 0.52 17.583610000000006 32.301506258080815 0.000000000000000
|
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37 1 2 -0.26 19.182120000000007 33.224406436883124 -1.596930000000000
|
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38 1 3 -0.26 19.182120000000007 33.224406436883124 1.596930000000000
|
||||
39 1 1 0.52 19.182120000000007 35.070206794487742 0.000000000000000
|
||||
40 1 2 -0.26 20.780630000000007 35.993106973290051 -1.596930000000000
|
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41 1 3 -0.26 20.780630000000007 35.993106973290051 1.596930000000000
|
||||
42 1 1 0.52 20.780630000000007 37.838907330894669 0.000000000000000
|
||||
43 1 2 -0.26 22.379140000000008 38.761807509696978 -1.596930000000000
|
||||
44 1 3 -0.26 22.379140000000008 38.761807509696978 1.596930000000000
|
||||
45 1 1 0.52 22.379140000000008 40.607607867301596 0.000000000000000
|
||||
46 1 2 -0.26 23.977650000000008 41.530508046103905 -1.596930000000000
|
||||
47 1 3 -0.26 23.977650000000008 41.530508046103905 1.596930000000000
|
||||
48 1 1 0.52 23.977650000000008 43.376308403708523 0.000000000000000
|
||||
49 1 2 -0.26 3.197020000000001 0.000000000000000 -1.596930000000000
|
||||
50 1 3 -0.26 3.197020000000001 0.000000000000000 1.596930000000000
|
||||
51 1 1 0.52 3.197020000000001 1.845800357604618 0.000000000000000
|
||||
52 1 2 -0.26 4.795530000000002 2.768700536406927 -1.596930000000000
|
||||
53 1 3 -0.26 4.795530000000002 2.768700536406927 1.596930000000000
|
||||
54 1 1 0.52 4.795530000000002 4.614500894011545 0.000000000000000
|
||||
55 1 2 -0.26 6.394040000000002 5.537401072813854 -1.596930000000000
|
||||
56 1 3 -0.26 6.394040000000002 5.537401072813854 1.596930000000000
|
||||
57 1 1 0.52 6.394040000000002 7.383201430418472 0.000000000000000
|
||||
58 1 2 -0.26 7.992550000000003 8.306101609220781 -1.596930000000000
|
||||
59 1 3 -0.26 7.992550000000003 8.306101609220781 1.596930000000000
|
||||
60 1 1 0.52 7.992550000000003 10.151901966825399 0.000000000000000
|
||||
61 1 2 -0.26 9.591060000000003 11.074802145627708 -1.596930000000000
|
||||
62 1 3 -0.26 9.591060000000003 11.074802145627708 1.596930000000000
|
||||
63 1 1 0.52 9.591060000000003 12.920602503232326 0.000000000000000
|
||||
64 1 2 -0.26 11.189570000000004 13.843502682034635 -1.596930000000000
|
||||
65 1 3 -0.26 11.189570000000004 13.843502682034635 1.596930000000000
|
||||
66 1 1 0.52 11.189570000000004 15.689303039639253 0.000000000000000
|
||||
67 1 2 -0.26 12.788080000000004 16.612203218441562 -1.596930000000000
|
||||
68 1 3 -0.26 12.788080000000004 16.612203218441562 1.596930000000000
|
||||
69 1 1 0.52 12.788080000000004 18.458003576046180 0.000000000000000
|
||||
70 1 2 -0.26 14.386590000000005 19.380903754848489 -1.596930000000000
|
||||
71 1 3 -0.26 14.386590000000005 19.380903754848489 1.596930000000000
|
||||
72 1 1 0.52 14.386590000000005 21.226704112453107 0.000000000000000
|
||||
73 1 2 -0.26 15.985100000000006 22.149604291255416 -1.596930000000000
|
||||
74 1 3 -0.26 15.985100000000006 22.149604291255416 1.596930000000000
|
||||
75 1 1 0.52 15.985100000000006 23.995404648860034 0.000000000000000
|
||||
76 1 2 -0.26 17.583610000000006 24.918304827662343 -1.596930000000000
|
||||
77 1 3 -0.26 17.583610000000006 24.918304827662343 1.596930000000000
|
||||
78 1 1 0.52 17.583610000000006 26.764105185266961 0.000000000000000
|
||||
79 1 2 -0.26 19.182120000000007 27.687005364069270 -1.596930000000000
|
||||
80 1 3 -0.26 19.182120000000007 27.687005364069270 1.596930000000000
|
||||
81 1 1 0.52 19.182120000000007 29.532805721673888 0.000000000000000
|
||||
82 1 2 -0.26 20.780630000000007 30.455705900476197 -1.596930000000000
|
||||
83 1 3 -0.26 20.780630000000007 30.455705900476197 1.596930000000000
|
||||
84 1 1 0.52 20.780630000000007 32.301506258080815 0.000000000000000
|
||||
85 1 2 -0.26 22.379140000000008 33.224406436883124 -1.596930000000000
|
||||
86 1 3 -0.26 22.379140000000008 33.224406436883124 1.596930000000000
|
||||
87 1 1 0.52 22.379140000000008 35.070206794487742 0.000000000000000
|
||||
88 1 2 -0.26 23.977650000000008 35.993106973290051 -1.596930000000000
|
||||
89 1 3 -0.26 23.977650000000008 35.993106973290051 1.596930000000000
|
||||
90 1 1 0.52 23.977650000000008 37.838907330894669 0.000000000000000
|
||||
91 1 2 -0.26 25.576160000000009 38.761807509696978 -1.596930000000000
|
||||
92 1 3 -0.26 25.576160000000009 38.761807509696978 1.596930000000000
|
||||
93 1 1 0.52 25.576160000000009 40.607607867301596 0.000000000000000
|
||||
94 1 2 -0.26 27.174670000000009 41.530508046103905 -1.596930000000000
|
||||
95 1 3 -0.26 27.174670000000009 41.530508046103905 1.596930000000000
|
||||
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554 1 3 -0.26 47.955300000000017 22.149604291255416 1.596930000000000
|
||||
555 1 1 0.52 47.955300000000017 23.995404648860034 0.000000000000000
|
||||
556 1 2 -0.26 49.553810000000017 24.918304827662343 -1.596930000000000
|
||||
557 1 3 -0.26 49.553810000000017 24.918304827662343 1.596930000000000
|
||||
558 1 1 0.52 49.553810000000017 26.764105185266961 0.000000000000000
|
||||
559 1 2 -0.26 51.152320000000018 27.687005364069270 -1.596930000000000
|
||||
560 1 3 -0.26 51.152320000000018 27.687005364069270 1.596930000000000
|
||||
561 1 1 0.52 51.152320000000018 29.532805721673888 0.000000000000000
|
||||
562 1 2 -0.26 52.750830000000018 30.455705900476197 -1.596930000000000
|
||||
563 1 3 -0.26 52.750830000000018 30.455705900476197 1.596930000000000
|
||||
564 1 1 0.52 52.750830000000018 32.301506258080815 0.000000000000000
|
||||
565 1 2 -0.26 54.349340000000019 33.224406436883124 -1.596930000000000
|
||||
566 1 3 -0.26 54.349340000000019 33.224406436883124 1.596930000000000
|
||||
567 1 1 0.52 54.349340000000019 35.070206794487742 0.000000000000000
|
||||
568 1 2 -0.26 55.947850000000019 35.993106973290051 -1.596930000000000
|
||||
569 1 3 -0.26 55.947850000000019 35.993106973290051 1.596930000000000
|
||||
570 1 1 0.52 55.947850000000019 37.838907330894669 0.000000000000000
|
||||
571 1 2 -0.26 57.546360000000020 38.761807509696978 -1.596930000000000
|
||||
572 1 3 -0.26 57.546360000000020 38.761807509696978 1.596930000000000
|
||||
573 1 1 0.52 57.546360000000020 40.607607867301596 0.000000000000000
|
||||
574 1 2 -0.26 59.144870000000020 41.530508046103905 -1.596930000000000
|
||||
575 1 3 -0.26 59.144870000000020 41.530508046103905 1.596930000000000
|
||||
576 1 1 0.52 59.144870000000020 43.376308403708523 0.000000000000000
|
||||
577 1 2 -0.26 38.364240000000013 0.000000000000000 -1.596930000000000
|
||||
578 1 3 -0.26 38.364240000000013 0.000000000000000 1.596930000000000
|
||||
579 1 1 0.52 38.364240000000013 1.845800357604618 0.000000000000000
|
||||
580 1 2 -0.26 39.962750000000014 2.768700536406927 -1.596930000000000
|
||||
581 1 3 -0.26 39.962750000000014 2.768700536406927 1.596930000000000
|
||||
582 1 1 0.52 39.962750000000014 4.614500894011545 0.000000000000000
|
||||
583 1 2 -0.26 41.561260000000014 5.537401072813854 -1.596930000000000
|
||||
584 1 3 -0.26 41.561260000000014 5.537401072813854 1.596930000000000
|
||||
585 1 1 0.52 41.561260000000014 7.383201430418472 0.000000000000000
|
||||
586 1 2 -0.26 43.159770000000015 8.306101609220781 -1.596930000000000
|
||||
587 1 3 -0.26 43.159770000000015 8.306101609220781 1.596930000000000
|
||||
588 1 1 0.52 43.159770000000015 10.151901966825399 0.000000000000000
|
||||
589 1 2 -0.26 44.758280000000015 11.074802145627708 -1.596930000000000
|
||||
590 1 3 -0.26 44.758280000000015 11.074802145627708 1.596930000000000
|
||||
591 1 1 0.52 44.758280000000015 12.920602503232326 0.000000000000000
|
||||
592 1 2 -0.26 46.356790000000016 13.843502682034635 -1.596930000000000
|
||||
593 1 3 -0.26 46.356790000000016 13.843502682034635 1.596930000000000
|
||||
594 1 1 0.52 46.356790000000016 15.689303039639253 0.000000000000000
|
||||
595 1 2 -0.26 47.955300000000017 16.612203218441562 -1.596930000000000
|
||||
596 1 3 -0.26 47.955300000000017 16.612203218441562 1.596930000000000
|
||||
597 1 1 0.52 47.955300000000017 18.458003576046180 0.000000000000000
|
||||
598 1 2 -0.26 49.553810000000017 19.380903754848489 -1.596930000000000
|
||||
599 1 3 -0.26 49.553810000000017 19.380903754848489 1.596930000000000
|
||||
600 1 1 0.52 49.553810000000017 21.226704112453107 0.000000000000000
|
||||
601 1 2 -0.26 51.152320000000018 22.149604291255416 -1.596930000000000
|
||||
602 1 3 -0.26 51.152320000000018 22.149604291255416 1.596930000000000
|
||||
603 1 1 0.52 51.152320000000018 23.995404648860034 0.000000000000000
|
||||
604 1 2 -0.26 52.750830000000018 24.918304827662343 -1.596930000000000
|
||||
605 1 3 -0.26 52.750830000000018 24.918304827662343 1.596930000000000
|
||||
606 1 1 0.52 52.750830000000018 26.764105185266961 0.000000000000000
|
||||
607 1 2 -0.26 54.349340000000019 27.687005364069270 -1.596930000000000
|
||||
608 1 3 -0.26 54.349340000000019 27.687005364069270 1.596930000000000
|
||||
609 1 1 0.52 54.349340000000019 29.532805721673888 0.000000000000000
|
||||
610 1 2 -0.26 55.947850000000019 30.455705900476197 -1.596930000000000
|
||||
611 1 3 -0.26 55.947850000000019 30.455705900476197 1.596930000000000
|
||||
612 1 1 0.52 55.947850000000019 32.301506258080815 0.000000000000000
|
||||
613 1 2 -0.26 57.546360000000020 33.224406436883124 -1.596930000000000
|
||||
614 1 3 -0.26 57.546360000000020 33.224406436883124 1.596930000000000
|
||||
615 1 1 0.52 57.546360000000020 35.070206794487742 0.000000000000000
|
||||
616 1 2 -0.26 59.144870000000020 35.993106973290051 -1.596930000000000
|
||||
617 1 3 -0.26 59.144870000000020 35.993106973290051 1.596930000000000
|
||||
618 1 1 0.52 59.144870000000020 37.838907330894669 0.000000000000000
|
||||
619 1 2 -0.26 60.743380000000021 38.761807509696978 -1.596930000000000
|
||||
620 1 3 -0.26 60.743380000000021 38.761807509696978 1.596930000000000
|
||||
621 1 1 0.52 60.743380000000021 40.607607867301596 0.000000000000000
|
||||
622 1 2 -0.26 62.341890000000022 41.530508046103905 -1.596930000000000
|
||||
623 1 3 -0.26 62.341890000000022 41.530508046103905 1.596930000000000
|
||||
624 1 1 0.52 62.341890000000022 43.376308403708523 0.000000000000000
|
||||
625 1 2 -0.26 41.561260000000014 0.000000000000000 -1.596930000000000
|
||||
626 1 3 -0.26 41.561260000000014 0.000000000000000 1.596930000000000
|
||||
627 1 1 0.52 41.561260000000014 1.845800357604618 0.000000000000000
|
||||
628 1 2 -0.26 43.159770000000015 2.768700536406927 -1.596930000000000
|
||||
629 1 3 -0.26 43.159770000000015 2.768700536406927 1.596930000000000
|
||||
630 1 1 0.52 43.159770000000015 4.614500894011545 0.000000000000000
|
||||
631 1 2 -0.26 44.758280000000015 5.537401072813854 -1.596930000000000
|
||||
632 1 3 -0.26 44.758280000000015 5.537401072813854 1.596930000000000
|
||||
633 1 1 0.52 44.758280000000015 7.383201430418472 0.000000000000000
|
||||
634 1 2 -0.26 46.356790000000016 8.306101609220781 -1.596930000000000
|
||||
635 1 3 -0.26 46.356790000000016 8.306101609220781 1.596930000000000
|
||||
636 1 1 0.52 46.356790000000016 10.151901966825399 0.000000000000000
|
||||
637 1 2 -0.26 47.955300000000017 11.074802145627708 -1.596930000000000
|
||||
638 1 3 -0.26 47.955300000000017 11.074802145627708 1.596930000000000
|
||||
639 1 1 0.52 47.955300000000017 12.920602503232326 0.000000000000000
|
||||
640 1 2 -0.26 49.553810000000017 13.843502682034635 -1.596930000000000
|
||||
641 1 3 -0.26 49.553810000000017 13.843502682034635 1.596930000000000
|
||||
642 1 1 0.52 49.553810000000017 15.689303039639253 0.000000000000000
|
||||
643 1 2 -0.26 51.152320000000018 16.612203218441562 -1.596930000000000
|
||||
644 1 3 -0.26 51.152320000000018 16.612203218441562 1.596930000000000
|
||||
645 1 1 0.52 51.152320000000018 18.458003576046180 0.000000000000000
|
||||
646 1 2 -0.26 52.750830000000018 19.380903754848489 -1.596930000000000
|
||||
647 1 3 -0.26 52.750830000000018 19.380903754848489 1.596930000000000
|
||||
648 1 1 0.52 52.750830000000018 21.226704112453107 0.000000000000000
|
||||
649 1 2 -0.26 54.349340000000019 22.149604291255416 -1.596930000000000
|
||||
650 1 3 -0.26 54.349340000000019 22.149604291255416 1.596930000000000
|
||||
651 1 1 0.52 54.349340000000019 23.995404648860034 0.000000000000000
|
||||
652 1 2 -0.26 55.947850000000019 24.918304827662343 -1.596930000000000
|
||||
653 1 3 -0.26 55.947850000000019 24.918304827662343 1.596930000000000
|
||||
654 1 1 0.52 55.947850000000019 26.764105185266961 0.000000000000000
|
||||
655 1 2 -0.26 57.546360000000020 27.687005364069270 -1.596930000000000
|
||||
656 1 3 -0.26 57.546360000000020 27.687005364069270 1.596930000000000
|
||||
657 1 1 0.52 57.546360000000020 29.532805721673888 0.000000000000000
|
||||
658 1 2 -0.26 59.144870000000020 30.455705900476197 -1.596930000000000
|
||||
659 1 3 -0.26 59.144870000000020 30.455705900476197 1.596930000000000
|
||||
660 1 1 0.52 59.144870000000020 32.301506258080815 0.000000000000000
|
||||
661 1 2 -0.26 60.743380000000021 33.224406436883124 -1.596930000000000
|
||||
662 1 3 -0.26 60.743380000000021 33.224406436883124 1.596930000000000
|
||||
663 1 1 0.52 60.743380000000021 35.070206794487742 0.000000000000000
|
||||
664 1 2 -0.26 62.341890000000022 35.993106973290051 -1.596930000000000
|
||||
665 1 3 -0.26 62.341890000000022 35.993106973290051 1.596930000000000
|
||||
666 1 1 0.52 62.341890000000022 37.838907330894669 0.000000000000000
|
||||
667 1 2 -0.26 63.940400000000022 38.761807509696978 -1.596930000000000
|
||||
668 1 3 -0.26 63.940400000000022 38.761807509696978 1.596930000000000
|
||||
669 1 1 0.52 63.940400000000022 40.607607867301596 0.000000000000000
|
||||
670 1 2 -0.26 65.538910000000023 41.530508046103905 -1.596930000000000
|
||||
671 1 3 -0.26 65.538910000000023 41.530508046103905 1.596930000000000
|
||||
672 1 1 0.52 65.538910000000023 43.376308403708523 0.000000000000000
|
||||
673 1 2 -0.26 44.758280000000015 0.000000000000000 -1.596930000000000
|
||||
674 1 3 -0.26 44.758280000000015 0.000000000000000 1.596930000000000
|
||||
675 1 1 0.52 44.758280000000015 1.845800357604618 0.000000000000000
|
||||
676 1 2 -0.26 46.356790000000016 2.768700536406927 -1.596930000000000
|
||||
677 1 3 -0.26 46.356790000000016 2.768700536406927 1.596930000000000
|
||||
678 1 1 0.52 46.356790000000016 4.614500894011545 0.000000000000000
|
||||
679 1 2 -0.26 47.955300000000017 5.537401072813854 -1.596930000000000
|
||||
680 1 3 -0.26 47.955300000000017 5.537401072813854 1.596930000000000
|
||||
681 1 1 0.52 47.955300000000017 7.383201430418472 0.000000000000000
|
||||
682 1 2 -0.26 49.553810000000017 8.306101609220781 -1.596930000000000
|
||||
683 1 3 -0.26 49.553810000000017 8.306101609220781 1.596930000000000
|
||||
684 1 1 0.52 49.553810000000017 10.151901966825399 0.000000000000000
|
||||
685 1 2 -0.26 51.152320000000018 11.074802145627708 -1.596930000000000
|
||||
686 1 3 -0.26 51.152320000000018 11.074802145627708 1.596930000000000
|
||||
687 1 1 0.52 51.152320000000018 12.920602503232326 0.000000000000000
|
||||
688 1 2 -0.26 52.750830000000018 13.843502682034635 -1.596930000000000
|
||||
689 1 3 -0.26 52.750830000000018 13.843502682034635 1.596930000000000
|
||||
690 1 1 0.52 52.750830000000018 15.689303039639253 0.000000000000000
|
||||
691 1 2 -0.26 54.349340000000019 16.612203218441562 -1.596930000000000
|
||||
692 1 3 -0.26 54.349340000000019 16.612203218441562 1.596930000000000
|
||||
693 1 1 0.52 54.349340000000019 18.458003576046180 0.000000000000000
|
||||
694 1 2 -0.26 55.947850000000019 19.380903754848489 -1.596930000000000
|
||||
695 1 3 -0.26 55.947850000000019 19.380903754848489 1.596930000000000
|
||||
696 1 1 0.52 55.947850000000019 21.226704112453107 0.000000000000000
|
||||
697 1 2 -0.26 57.546360000000020 22.149604291255416 -1.596930000000000
|
||||
698 1 3 -0.26 57.546360000000020 22.149604291255416 1.596930000000000
|
||||
699 1 1 0.52 57.546360000000020 23.995404648860034 0.000000000000000
|
||||
700 1 2 -0.26 59.144870000000020 24.918304827662343 -1.596930000000000
|
||||
701 1 3 -0.26 59.144870000000020 24.918304827662343 1.596930000000000
|
||||
702 1 1 0.52 59.144870000000020 26.764105185266961 0.000000000000000
|
||||
703 1 2 -0.26 60.743380000000021 27.687005364069270 -1.596930000000000
|
||||
704 1 3 -0.26 60.743380000000021 27.687005364069270 1.596930000000000
|
||||
705 1 1 0.52 60.743380000000021 29.532805721673888 0.000000000000000
|
||||
706 1 2 -0.26 62.341890000000022 30.455705900476197 -1.596930000000000
|
||||
707 1 3 -0.26 62.341890000000022 30.455705900476197 1.596930000000000
|
||||
708 1 1 0.52 62.341890000000022 32.301506258080815 0.000000000000000
|
||||
709 1 2 -0.26 63.940400000000022 33.224406436883124 -1.596930000000000
|
||||
710 1 3 -0.26 63.940400000000022 33.224406436883124 1.596930000000000
|
||||
711 1 1 0.52 63.940400000000022 35.070206794487742 0.000000000000000
|
||||
712 1 2 -0.26 65.538910000000023 35.993106973290051 -1.596930000000000
|
||||
713 1 3 -0.26 65.538910000000023 35.993106973290051 1.596930000000000
|
||||
714 1 1 0.52 65.538910000000023 37.838907330894669 0.000000000000000
|
||||
715 1 2 -0.26 67.137420000000023 38.761807509696978 -1.596930000000000
|
||||
716 1 3 -0.26 67.137420000000023 38.761807509696978 1.596930000000000
|
||||
717 1 1 0.52 67.137420000000023 40.607607867301596 0.000000000000000
|
||||
718 1 2 -0.26 68.735930000000024 41.530508046103905 -1.596930000000000
|
||||
719 1 3 -0.26 68.735930000000024 41.530508046103905 1.596930000000000
|
||||
720 1 1 0.52 68.735930000000024 43.376308403708523 0.000000000000000
|
||||
721 1 2 -0.26 47.955300000000017 0.000000000000000 -1.596930000000000
|
||||
722 1 3 -0.26 47.955300000000017 0.000000000000000 1.596930000000000
|
||||
723 1 1 0.52 47.955300000000017 1.845800357604618 0.000000000000000
|
||||
724 1 2 -0.26 49.553810000000017 2.768700536406927 -1.596930000000000
|
||||
725 1 3 -0.26 49.553810000000017 2.768700536406927 1.596930000000000
|
||||
726 1 1 0.52 49.553810000000017 4.614500894011545 0.000000000000000
|
||||
727 1 2 -0.26 51.152320000000018 5.537401072813854 -1.596930000000000
|
||||
728 1 3 -0.26 51.152320000000018 5.537401072813854 1.596930000000000
|
||||
729 1 1 0.52 51.152320000000018 7.383201430418472 0.000000000000000
|
||||
730 1 2 -0.26 52.750830000000018 8.306101609220781 -1.596930000000000
|
||||
731 1 3 -0.26 52.750830000000018 8.306101609220781 1.596930000000000
|
||||
732 1 1 0.52 52.750830000000018 10.151901966825399 0.000000000000000
|
||||
733 1 2 -0.26 54.349340000000019 11.074802145627708 -1.596930000000000
|
||||
734 1 3 -0.26 54.349340000000019 11.074802145627708 1.596930000000000
|
||||
735 1 1 0.52 54.349340000000019 12.920602503232326 0.000000000000000
|
||||
736 1 2 -0.26 55.947850000000019 13.843502682034635 -1.596930000000000
|
||||
737 1 3 -0.26 55.947850000000019 13.843502682034635 1.596930000000000
|
||||
738 1 1 0.52 55.947850000000019 15.689303039639253 0.000000000000000
|
||||
739 1 2 -0.26 57.546360000000020 16.612203218441562 -1.596930000000000
|
||||
740 1 3 -0.26 57.546360000000020 16.612203218441562 1.596930000000000
|
||||
741 1 1 0.52 57.546360000000020 18.458003576046180 0.000000000000000
|
||||
742 1 2 -0.26 59.144870000000020 19.380903754848489 -1.596930000000000
|
||||
743 1 3 -0.26 59.144870000000020 19.380903754848489 1.596930000000000
|
||||
744 1 1 0.52 59.144870000000020 21.226704112453107 0.000000000000000
|
||||
745 1 2 -0.26 60.743380000000021 22.149604291255416 -1.596930000000000
|
||||
746 1 3 -0.26 60.743380000000021 22.149604291255416 1.596930000000000
|
||||
747 1 1 0.52 60.743380000000021 23.995404648860034 0.000000000000000
|
||||
748 1 2 -0.26 62.341890000000022 24.918304827662343 -1.596930000000000
|
||||
749 1 3 -0.26 62.341890000000022 24.918304827662343 1.596930000000000
|
||||
750 1 1 0.52 62.341890000000022 26.764105185266961 0.000000000000000
|
||||
751 1 2 -0.26 63.940400000000022 27.687005364069270 -1.596930000000000
|
||||
752 1 3 -0.26 63.940400000000022 27.687005364069270 1.596930000000000
|
||||
753 1 1 0.52 63.940400000000022 29.532805721673888 0.000000000000000
|
||||
754 1 2 -0.26 65.538910000000023 30.455705900476197 -1.596930000000000
|
||||
755 1 3 -0.26 65.538910000000023 30.455705900476197 1.596930000000000
|
||||
756 1 1 0.52 65.538910000000023 32.301506258080815 0.000000000000000
|
||||
757 1 2 -0.26 67.137420000000023 33.224406436883124 -1.596930000000000
|
||||
758 1 3 -0.26 67.137420000000023 33.224406436883124 1.596930000000000
|
||||
759 1 1 0.52 67.137420000000023 35.070206794487742 0.000000000000000
|
||||
760 1 2 -0.26 68.735930000000024 35.993106973290051 -1.596930000000000
|
||||
761 1 3 -0.26 68.735930000000024 35.993106973290051 1.596930000000000
|
||||
762 1 1 0.52 68.735930000000024 37.838907330894669 0.000000000000000
|
||||
763 1 2 -0.26 70.334440000000024 38.761807509696978 -1.596930000000000
|
||||
764 1 3 -0.26 70.334440000000024 38.761807509696978 1.596930000000000
|
||||
765 1 1 0.52 70.334440000000024 40.607607867301596 0.000000000000000
|
||||
766 1 2 -0.26 71.932950000000025 41.530508046103905 -1.596930000000000
|
||||
767 1 3 -0.26 71.932950000000025 41.530508046103905 1.596930000000000
|
||||
768 1 1 0.52 71.932950000000025 43.376308403708523 0.000000000000000
|
||||
143
examples/sw/tmd.sw
Normal file
143
examples/sw/tmd.sw
Normal file
@ -0,0 +1,143 @@
|
||||
# DATE: 2018-03-26 UNITS: metal CONTRIBUTOR: Jin-Wu Jiang jwjiang5918@hotmail.com
|
||||
# CITATION: J.-W. Jiang, Acta Mech. Solida. Sin 32, 17 (2019).
|
||||
# The Stillinger-Weber parameters, for transition-metal dichalcogenide (TMD) lateral heterostructures.
|
||||
# M = Mo, W; X = S, Se, Te
|
||||
|
||||
# these entries are in LAMMPS "metal" units:
|
||||
# epsilon = eV; sigma = Angstroms
|
||||
# other quantities are unitless
|
||||
|
||||
# format of a single entry (one or more lines):
|
||||
# element 1, element 2, element 3,
|
||||
# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol
|
||||
|
||||
# M-X-X terms
|
||||
Mo S S 1.000 1.252 2.523 67.883 1.000 0.143 6.918 7.223 4 0 0.0
|
||||
Mo Se Se 1.000 0.913 3.672 32.526 1.000 0.143 5.737 27.084 4 0 0.0
|
||||
Mo Te Te 1.000 0.880 4.097 23.705 1.000 0.143 5.086 40.810 4 0 0.0
|
||||
W S S 1.000 0.889 3.558 37.687 1.000 0.143 5.664 24.525 4 0 0.0
|
||||
W Se Se 1.000 0.706 4.689 25.607 1.000 0.143 5.476 65.662 4 0 0.0
|
||||
W Te Te 1.000 0.778 4.632 21.313 1.000 0.143 4.326 62.148 4 0 0.0
|
||||
# X-M-M terms
|
||||
S Mo Mo 1.000 1.252 2.523 62.449 1.000 0.143 6.918 7.223 4 0 0.0
|
||||
S W W 1.000 0.889 3.558 33.553 1.000 0.143 5.664 24.525 4 0 0.0
|
||||
Se Mo Mo 1.000 0.913 3.672 27.079 1.000 0.143 5.737 27.084 4 0 0.0
|
||||
Se W W 1.000 0.706 4.689 23.218 1.000 0.143 5.476 65.662 4 0 0.0
|
||||
Te Mo Mo 1.000 0.880 4.097 20.029 1.000 0.143 5.086 40.810 4 0 0.0
|
||||
Te W W 1.000 0.778 4.632 17.370 1.000 0.143 4.326 62.148 4 0 0.0
|
||||
# M-X1-X2 terms
|
||||
Mo S Se 1.000 0.000 0.000 46.989 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Mo S Te 1.000 0.000 0.000 40.114 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Mo Se S 1.000 0.000 0.000 46.989 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Mo Se Te 1.000 0.000 0.000 27.767 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Mo Te S 1.000 0.000 0.000 40.114 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Mo Te Se 1.000 0.000 0.000 27.767 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
W S Se 1.000 0.000 0.000 31.065 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
W S Te 1.000 0.000 0.000 28.341 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
W Se S 1.000 0.000 0.000 31.065 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
W Se Te 1.000 0.000 0.000 23.362 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
W Te S 1.000 0.000 0.000 28.341 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
W Te Se 1.000 0.000 0.000 23.362 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
# X-M1-M2 terms
|
||||
S Mo W 1.000 0.000 0.000 45.775 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
S W Mo 1.000 0.000 0.000 45.775 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Se Mo W 1.000 0.000 0.000 25.074 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Se W Mo 1.000 0.000 0.000 25.074 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Te Mo W 1.000 0.000 0.000 18.652 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Te W Mo 1.000 0.000 0.000 18.652 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
# zero terms
|
||||
Mo Mo Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Mo W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo W Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo W W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Mo Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Mo W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W W Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W W W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S S Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S S Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Se S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Se Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Se Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Te S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Te Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Te Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se S Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se S Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Se S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Se Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Se Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Te S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Te Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Te Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te S Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te S Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Se S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Se Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Se Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Te S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Te Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Te Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
143
potentials/tmd.sw
Normal file
143
potentials/tmd.sw
Normal file
@ -0,0 +1,143 @@
|
||||
# DATE: 2018-03-26 UNITS: metal CONTRIBUTOR: Jin-Wu Jiang jwjiang5918@hotmail.com
|
||||
# CITATION: J.-W. Jiang, Acta Mech. Solida. Sin 32, 17 (2019).
|
||||
# The Stillinger-Weber parameters, for transition-metal dichalcogenide (TMD) lateral heterostructures.
|
||||
# M = Mo, W; X = S, Se, Te
|
||||
|
||||
# these entries are in LAMMPS "metal" units:
|
||||
# epsilon = eV; sigma = Angstroms
|
||||
# other quantities are unitless
|
||||
|
||||
# format of a single entry (one or more lines):
|
||||
# element 1, element 2, element 3,
|
||||
# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol
|
||||
|
||||
# M-X-X terms
|
||||
Mo S S 1.000 1.252 2.523 67.883 1.000 0.143 6.918 7.223 4 0 0.0
|
||||
Mo Se Se 1.000 0.913 3.672 32.526 1.000 0.143 5.737 27.084 4 0 0.0
|
||||
Mo Te Te 1.000 0.880 4.097 23.705 1.000 0.143 5.086 40.810 4 0 0.0
|
||||
W S S 1.000 0.889 3.558 37.687 1.000 0.143 5.664 24.525 4 0 0.0
|
||||
W Se Se 1.000 0.706 4.689 25.607 1.000 0.143 5.476 65.662 4 0 0.0
|
||||
W Te Te 1.000 0.778 4.632 21.313 1.000 0.143 4.326 62.148 4 0 0.0
|
||||
# X-M-M terms
|
||||
S Mo Mo 1.000 1.252 2.523 62.449 1.000 0.143 6.918 7.223 4 0 0.0
|
||||
S W W 1.000 0.889 3.558 33.553 1.000 0.143 5.664 24.525 4 0 0.0
|
||||
Se Mo Mo 1.000 0.913 3.672 27.079 1.000 0.143 5.737 27.084 4 0 0.0
|
||||
Se W W 1.000 0.706 4.689 23.218 1.000 0.143 5.476 65.662 4 0 0.0
|
||||
Te Mo Mo 1.000 0.880 4.097 20.029 1.000 0.143 5.086 40.810 4 0 0.0
|
||||
Te W W 1.000 0.778 4.632 17.370 1.000 0.143 4.326 62.148 4 0 0.0
|
||||
# M-X1-X2 terms
|
||||
Mo S Se 1.000 0.000 0.000 46.989 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Mo S Te 1.000 0.000 0.000 40.114 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Mo Se S 1.000 0.000 0.000 46.989 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Mo Se Te 1.000 0.000 0.000 27.767 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Mo Te S 1.000 0.000 0.000 40.114 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Mo Te Se 1.000 0.000 0.000 27.767 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
W S Se 1.000 0.000 0.000 31.065 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
W S Te 1.000 0.000 0.000 28.341 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
W Se S 1.000 0.000 0.000 31.065 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
W Se Te 1.000 0.000 0.000 23.362 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
W Te S 1.000 0.000 0.000 28.341 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
W Te Se 1.000 0.000 0.000 23.362 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
# X-M1-M2 terms
|
||||
S Mo W 1.000 0.000 0.000 45.775 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
S W Mo 1.000 0.000 0.000 45.775 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Se Mo W 1.000 0.000 0.000 25.074 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Se W Mo 1.000 0.000 0.000 25.074 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Te Mo W 1.000 0.000 0.000 18.652 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
Te W Mo 1.000 0.000 0.000 18.652 1.000 0.143 0.000 0.000 4 0 0.0
|
||||
# zero terms
|
||||
Mo Mo Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Mo W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo W Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo W W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Mo Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Mo Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Mo W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W W Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W W W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
W Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S S Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S S Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Se S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Se Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Se Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Te S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Te Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
S Te Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se S Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se S Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Se S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Se Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Se Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Te S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Te Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Se Te Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te S Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te S Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Se S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Se Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Se Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Te S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Te Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
Te Te Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
|
||||
@ -28,11 +28,13 @@
|
||||
#include "neighbor.h"
|
||||
#include "potential_file_reader.h"
|
||||
#include "tokenizer.h"
|
||||
#include "math_const.h"
|
||||
|
||||
#include <cmath>
|
||||
#include <cstring>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace MathConst;
|
||||
|
||||
#define DELTA 4
|
||||
|
||||
@ -231,9 +233,24 @@ void PairSW::allocate()
|
||||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairSW::settings(int narg, char **/*arg*/)
|
||||
void PairSW::settings(int narg, char **arg)
|
||||
{
|
||||
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
|
||||
//if (narg != 0) error->all(FLERR,"Illegal pair_style command");
|
||||
// default values
|
||||
|
||||
modify_flag = 0;
|
||||
|
||||
// process optional keywords
|
||||
|
||||
int iarg = 0;
|
||||
|
||||
while (iarg < narg) {
|
||||
if (strcmp(arg[iarg],"modify") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style command");
|
||||
modify_flag = utils::numeric(FLERR,arg[iarg+1],false,lmp);
|
||||
iarg += 2;
|
||||
} else error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
@ -485,7 +502,7 @@ void PairSW::threebody(Param *paramij, Param *paramik, Param *paramijk,
|
||||
double r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1;
|
||||
double r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2;
|
||||
double rinv12,cs,delcs,delcssq,facexp,facrad,frad1,frad2;
|
||||
double facang,facang12,csfacang,csfac1,csfac2;
|
||||
double facang,facang12,csfacang,csfac1,csfac2,factor;
|
||||
|
||||
r1 = sqrt(rsq1);
|
||||
rinvsq1 = 1.0/rsq1;
|
||||
@ -504,6 +521,14 @@ void PairSW::threebody(Param *paramij, Param *paramik, Param *paramijk,
|
||||
rinv12 = 1.0/(r1*r2);
|
||||
cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12;
|
||||
delcs = cs - paramijk->costheta;
|
||||
// Modification
|
||||
if(modify_flag) {
|
||||
if(fabs(delcs) >= 0.35) delcs = 0.0;
|
||||
else if(fabs(delcs) < 0.35 && fabs(delcs) > 0.25) {
|
||||
factor = 0.5 + 0.5*cos(MY_PI*(delcs-0.25)/(0.35-0.25));
|
||||
delcs *= factor;
|
||||
}
|
||||
}
|
||||
delcssq = delcs*delcs;
|
||||
|
||||
facexp = expgsrainv1*expgsrainv2;
|
||||
|
||||
@ -54,6 +54,8 @@ class PairSW : public Pair {
|
||||
int maxshort; // size of short neighbor list array
|
||||
int *neighshort; // short neighbor list array
|
||||
|
||||
int modify_flag; // flag to turn on/off the modification
|
||||
|
||||
virtual void allocate();
|
||||
void read_file(char *);
|
||||
virtual void setup_params();
|
||||
|
||||
Reference in New Issue
Block a user