I am calculating the Elastic constant using the following method:
1, change the cell vectors,
2, let atom positions relax
by a vasp relaxation (setting ISIF=2).
3, do a static calculation.
Is it right? I need your help.
Thank you so much!
When calculating the Elastic constant, should the atom positions relax or not?
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xwzhang
When calculating the Elastic constant, should the atom positions relax or not?
Last edited by xwzhang on Tue Aug 05, 2008 4:54 pm, edited 1 time in total.
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forsdan
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When calculating the Elastic constant, should the atom positions relax or not?
The internal degrees of freedom should be allowed to relax, so yes you should relax the atomic positions.
Best regards,
/Dan Fors
Best regards,
/Dan Fors
Last edited by forsdan on Tue Aug 05, 2008 5:13 pm, edited 1 time in total.