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Posted: **Fri Jan 31, 2014 6:00 am**

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

Posted: **Mon Feb 03, 2014 6:16 pm**

no, using the automatic relaxations with ISIF=3 the volume and cell shape are optimized simultaneously, you cannot put any constraints to the relaxation