QE including virials data #213
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saeedshahi
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Did you you |
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Yes |
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@robinzyb Could you please take a look? Thanks! |
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Hi all,
I have a dataset that is calculated by QE (CPMD) and includes water.evp, water.for, water.str (stress tensor), water.pos, water.cel files. When I want to convert them to npy they show me Including Virials: No. I think stress tensor is that virials. Is that right? what is wrong? which file in QE includes the virials?
Best,
Saeed
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