[Thermo_pw-forum] thermo_pw-1.7.1: Error in DFT+U+J0

Mpayami mpayami at aeoi.org.ir
Thu Mar 9 19:22:36 CET 2023


Dear Prof. Andrea Dal Corso,

Hi.
I tried to do scf calculation with thermo_pw-1.7.1 for an input containing a DFT+U+J0 calculation.
However it complained by messaging :
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine card_hubbard (2):
     Not allowed to specify two Hubbard channels that are the same for the same atom
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

How can I manage it?
Thank you in advance.

Best regards,
Mahmoud Payami
NSTRI, AEOI
Tehran, Iran
Email: mpayami at aeoi.org.ir
Phone: +98(0)2182066504
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