QE including virials data

[saeedshahi]

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

[wanghan-iapcm]

Did you you dpdata for the conversion?

[saeedshahi]

Yes

[amcadmus]

@robinzyb Could you please take a look? Thanks!