ISIF: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 18: Line 18:
| 3 || yes || yes || yes || yes || yes   
| 3 || yes || yes || yes || yes || yes   
|-
|-
| 4 || yes || yes || no  || yes || no   
| 4 || yes || yes || yes || yes || no   
|-
|-
| 5 || yes || yes || no  || yes || no   
| 5 || yes || yes || no  || yes || no   

Revision as of 12:08, 9 April 2014

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 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


Contents