ISIF

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Revision as of 12:07, 9 April 2014 by Vaspmaster (talk | contribs)

ISIF = 0 | 1 | 2 | 3 | 5 | 6 

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 no 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


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