[Pw_forum] Mg.pz-n-vbc.UPF O.pz-mt.UPF give negative pressure in MgO md calculation

[Lawrence Lee]

Dear all,

Concerning the matter that the two pp, Mg.pz-n-vbc.UPF and O.pz-mt.UPF give negative pressure in md calculation, but not my previous runs using other 3 pairs of pp, it was found to be because of this O.pz-mt.UPF is not an ultrasoft pp but the other pp I used previously are ulrasoft pp.

When I use ecutwfc=30 and ecutrho=240 (Ryd), the ultrasoft pp gave reasonable results. But in this case the O pp is not ultrasoft, and ecutwfc=30 Ryd is not enough.

Sorry for posting incorrect problem. Sorry.

Lawrence
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Lawrence Lee Shun Hang, The Chinese University of Hong Kong, Hong Kong
 
       
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