POMASS: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF|POMASS|[real array]|values read from {{TAG|POTCAR}}}} | {{TAGDEF|POMASS|[real array]|values read from {{TAG|POTCAR}}}} | ||
Description: | Description: Array of masses of the atoms in atomic units. | ||
---- | ---- | ||
{{TAG|POMASS}} determines the atomic mass of each atomic species. For standard calculations this tag should be omitted since the atomic masses for each species are read from the {{TAG|POTCAR}} file (they are also called {{TAG|POMASS}} there). However if one needs to change the atomic mass of some species, e.g., the mass of Hydrogen atoms in [[molecular dynamics]] calculations, the atomic masses of all species need to be set with this tag in the order they appear on the {{TAG|POTCAR}} file. After setting {{TAG|POMASS}} to different values in the {{TAG|INCAR}} file than on the {{TAG|POTCAR}} file the following message will occur on stdout when running VASP, informing the user that the mass has changed: | |||
<code> | <code> | ||
| Line 13: | Line 13: | ||
If any incompatibilities exist, e.g. the number of entries doesn't agree with that on the {{TAG|POTCAR}}, VASP will stop. | If any incompatibilities exist, e.g. the number of entries doesn't agree with that on the {{TAG|POTCAR}}, VASP will stop. | ||
== Related | == Related tags and sections == | ||
{{TAG|ZVAL}} | {{TAG|ZVAL}} | ||
{{sc|POMASS|Examples|Examples that use this tag}} | {{sc|POMASS|Examples|Examples that use this tag}} | ||
[[Category:INCAR tag]][[Category:POTCAR tag]][[Category: | |||
[[Category:INCAR tag]][[Category:POTCAR tag]][[Category:Pseudopotentials]] | |||
Latest revision as of 11:48, 17 October 2024
POMASS = [real array]
Default: POMASS = values read from POTCAR
Description: Array of masses of the atoms in atomic units.
POMASS determines the atomic mass of each atomic species. For standard calculations this tag should be omitted since the atomic masses for each species are read from the POTCAR file (they are also called POMASS there). However if one needs to change the atomic mass of some species, e.g., the mass of Hydrogen atoms in molecular dynamics calculations, the atomic masses of all species need to be set with this tag in the order they appear on the POTCAR file. After setting POMASS to different values in the INCAR file than on the POTCAR file the following message will occur on stdout when running VASP, informing the user that the mass has changed:
WARNING: mass on POTCAR and INCAR are incompatible.
If any incompatibilities exist, e.g. the number of entries doesn't agree with that on the POTCAR, VASP will stop.