Hi,
Dear all,
Is it possible to use ISIF = 3 with some constraints? For instance is it possible to use ISIF = 3 while keeping two cell parameters equal ( a = b)?
Regards
ISIF = 3 with some constraints
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kambiz
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ISIF = 3 with some constraints
Last edited by kambiz on Fri Jan 31, 2014 6:00 am, edited 1 time in total.
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admin
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ISIF = 3 with some constraints
no, using the automatic relaxations with ISIF=3 the volume and cell shape are optimized simultaneously, you cannot put any constraints to the relaxation
Last edited by admin on Mon Feb 03, 2014 6:16 pm, edited 1 time in total.