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add example for Ca-O with Pedone

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This commit is contained in:
Axel Kohlmeyer
2024-04-09 22:06:12 -04:00
parent 7ac84e18dd
commit 01917cd117
9 changed files with 599 additions and 1 deletions
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8
doc/src/pair_pedone.rst
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@ -33,6 +33,14 @@ kspace_style pppm 1.0e-5
pair_coeff * * coul/long
pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0
pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0
Used in input scripts:
.. parsed-literal::
examples/PACKAGES/pedone/in.pedone.relax
examples/PACKAGES/pedone/in.pedone.melt
Description

2
doc/src/pair_style.rst
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@ -322,7 +322,7 @@ accelerated styles exist.
* :doc:`oxrna2/xstk <pair_oxrna2>` -
* :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:`pedone <pair_pedone>` - Pedone (PMMCS) potential
* :doc:`pedone <pair_pedone>` - Pedone (PMMCS) potential (non-Coulomb part)
* :doc:`pod <pair_pod>` - Proper orthogonal decomposition (POD) machine-learning potential
* :doc:`peri/eps <pair_peri>` - Peridynamic EPS potential
* :doc:`peri/lps <pair_peri>` - Peridynamic LPS potential