Relaxation, letting space group change

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jerkov
Posts: 4
Joined: Tue Nov 26, 2019 6:02 pm

Relaxation, letting space group change

Post by jerkov » Tue Nov 26, 2019 6:17 pm

Hi,
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!
T

ebousquet
Posts: 318
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Relaxation, letting space group change

Post by ebousquet » Wed Dec 04, 2019 3:02 pm

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,
Eric

jerkov
Posts: 4
Joined: Tue Nov 26, 2019 6:02 pm

Re: Relaxation, letting space group change

Post by jerkov » Thu Dec 19, 2019 8:57 pm

Thank you very much for the tip, ebousquet!

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