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update pair_pace.rst documentation page

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Yury Lysogorskiy
2023-11-25 23:37:01 +01:00
parent c0631c9bd2
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doc/src/pair_pace.rst
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@ -40,6 +40,9 @@ Examples
pair_style pace product chunksize 2048
pair_coeff * * Cu-PBE-core-rep.ace Cu
pair_style pace
pair_coeff * * Cu.yaml Cu
pair_style pace/extrapolation
pair_coeff * * Cu.yaml Cu.asi Cu
@ -64,7 +67,7 @@ specifies an ACE coefficient file followed by N additional arguments
specifying the mapping of ACE elements to LAMMPS atom types, where N is
the number of LAMMPS atom types:
* ACE coefficient file
* ACE coefficient file (.yaml or .yace/.ace format)
* N element names = mapping of ACE elements to atom types
Only a single pair_coeff command is used with the *pace* style which
@ -136,6 +139,22 @@ product B-basis evaluator is always used and only *linear* ASI is supported.
See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
to specify the path for the ACE coefficient file.
Core repulsion
"""""""""""""""""""
The ACE potential can be configured to initiate core-repulsion from an inner cutoff,
seamlessly transitioning from ACE to ZBL. The core repulsion factor can be accessed
as a per-atom quantity, as demonstrated in the example below:
.. code-block:: LAMMPS
pair_style pace
pair_coeff * * CuNi.yaml Cu Ni
fix pace_corerep all pair 1 pace corerep 1
In this case, per-atom `f_pace_corerep` quantities represent the fraction of ZBL
core-repulsion for each atom.
Mixing, shift, table, tail correction, restart, rRESPA info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""