ML LEATOM: Difference between revisions
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{{DISPLAYTITLE:ML_LEATOM}} | |||
{{TAGDEF|ML_LEATOM|[logical]|.FALSE.}} | {{TAGDEF|ML_LEATOM|[logical]|.FALSE.}} | ||
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This tag specifies whether the total atomic energy (potential energy plus kinetic energy) for each MD step is written out to the {{TAG|ML_EATOM}} file. It also writes the atomic positions and lattice parameters at every MD step to this file. | This tag specifies whether the total atomic energy (potential energy plus kinetic energy) for each MD step is written out to the {{TAG|ML_EATOM}} file. It also writes the atomic positions and lattice parameters at every MD step to this file. | ||
== Related | == Related tags and articles == | ||
{{TAG|ML_LMLFF}}, {{TAG|ML_WTOTEN}} | {{TAG|ML_LMLFF}}, {{TAG|ML_WTOTEN}} | ||
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[[Category:INCAR]][[Category:Machine | [[Category:INCAR tag]][[Category:Machine-learned force fields]] | ||
Latest revision as of 13:25, 8 April 2022
ML_LEATOM = [logical]
Default: ML_LEATOM = .FALSE.
Description: This term specifies whether the total atomic energy is written out or not.
This tag specifies whether the total atomic energy (potential energy plus kinetic energy) for each MD step is written out to the ML_EATOM file. It also writes the atomic positions and lattice parameters at every MD step to this file.