[QE-users] Ph.x with grimme D3

Lorenzo Mariano antonio-lorenzo.mariano at grenoble-inp.fr
Tue Feb 22 09:38:22 CET 2022


Dear QE users, 

I am running phonons calculations using QE 6.4. When I use PBE+D3, everything converges without any warning or error message even if phq_readin.f90 is supposed to complain because of the use of grimme-D3 correction. Am I computing phonons with PBE-D3 or not? 

Best regards, 

L. Mariano, 
Simap laboratory 
Grenoble (France) 
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