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by jiahaoz
Fri Apr 30, 2021 7:58 pm
Forum: Link to other codes
Topic: BaTiO3 forces wrong using PAW psp.
Replies: 0
Views: 447

BaTiO3 forces wrong using PAW psp.

Hello everyone, I was calculating the forces of BaTiO3 under the electrical field. However, I found that the force is not accurate. However, if I switch to Norm Conserving PSP. The results agree so well. I mean F=Q \times E. Any thing wrong with the PAW psp? I posted my input here: =================...