ISIF: Difference between revisions
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{{TAGDEF|ISIF|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 5 {{!}} 6 {{!}} 7}} | {{TAGDEF|ISIF|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4 {{!}} 5 {{!}} 6 {{!}} 7}} | ||
{{DEF|ISIF|0|for {{TAG|IBRION}}{{=}}0 (molecular dynamics)|2|else}} | {{DEF|ISIF|0|for {{TAG|IBRION}}{{=}}0 (molecular dynamics)|2|else}} | ||
Revision as of 12:09, 9 April 2014
ISIF = 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7
| Default: ISIF | = 0 | for IBRION=0 (molecular dynamics) |
| = 2 | else |
Description: ISIF determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change in relaxation and molecular dynamics runs.
ISIF calculate degrees-of-freedom forces Stress tensor positions cell shape cell volume 0 yes no yes no no 1 yes trace only yes no no 2 yes yes yes no no 3 yes yes yes yes yes 4 yes yes yes yes no 5 yes yes no yes no 6 yes yes no yes yes 7 yes yes no no yes
Related Tags and Sections
IBRION, ISIF, LEPSILON, LCALCEPS