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one question about 'Pstress'
Posted: Sat Aug 28, 2010 10:16 pm
by zyang
Hi, I used 'Pstress' in INCAR to add hydrostatic pressure to a system. Can someone explain how to carry out it in detail?
<span class='smallblacktext'>[ Edited ]</span>
one question about 'Pstress'
Posted: Sun Aug 29, 2010 6:10 pm
by enya
1) before add 'Pstree' in INCAR, make sure the stress tensor is accurate. Set PREC=Accurate and increase the cutoff energy until you get small Pulay stresses.
2)Specify your external pressure using the Pstress tag while keeping the high ENCUT value and PREC = Accurate.