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Relaxation, letting space group change

Posted: Tue Nov 26, 2019 6:17 pm
by jerkov
I'm trying to relax a cell using optcell = 0, so the ions can move, but not the lattice vectors. I'm also using ionmov =2. I've read elsewhere that this doesn't allow the space group to change (it maintains whatever space group your input xred gave). I want the space group to be able to change during the relaxation, so what flags do I have to change? Do I also have to change my kptopt while doing so? I have it at kptopt = 1 right now.

Thank you so much for your help!

Re: Relaxation, letting space group change

Posted: Wed Dec 04, 2019 3:02 pm
by ebousquet
Dear Jerkov,
If you want to let the code running to change the space group then just remove the symmetries (using nsym=1).
However, the calculation will be much heavier without symmetries.
Best wishes,

Re: Relaxation, letting space group change  [SOLVED]

Posted: Thu Dec 19, 2019 8:57 pm
by jerkov
Thank you very much for the tip, ebousquet!