ML LEATOM: Difference between revisions

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{{TAGDEF|ML_FF_LEATOM_MB|[logical]|.FALSE.}}
{{DISPLAYTITLE:ML_LEATOM}}
{{TAGDEF|ML_LEATOM|[logical]|.FALSE.}}


Description: This term specifies whether the total atomic energy is written out or not.  
Description: This term specifies whether the total atomic energy is written out or not.  
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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 Tags and Sections ==
== Related tags and articles ==
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_WTOTEN}}
{{TAG|ML_LMLFF}}, {{TAG|ML_WTOTEN}}


{{sc|ML_FF_LEATOM_MB|Examples|Examples that use this tag}}
{{sc|ML_LEATOM|Examples|Examples that use this tag}}
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]]
[[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.

Related tags and articles

ML_LMLFF, ML_WTOTEN

Examples that use this tag