Hi everyone,
I am trying to relax a few hydride compounds and the problem I face is that the space group of the compounds change even if its a single run. I tried using different ISMEAR but nothing seems to help. Can anyone tell me where I am wrong? For example LiNH2 is nonmetallic and I tried ISMEAR =0 and SIGMA = 0.2 ( The total energy and energy due to sigma->0 differ by less than 1 meV). Thanks
Structure Changes
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nbalakr
Structure Changes
Last edited by nbalakr on Tue Jul 22, 2008 11:21 pm, edited 1 time in total.
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Structure Changes
have you kept ISYM=2 for your run?
Last edited by admin on Wed Aug 06, 2008 12:27 pm, edited 1 time in total.