[QE-users] "CALL forces()" for PAW potential Does not work

Mpayami mpayami at aeoi.org.ir
Fri Jan 19 22:15:49 CET 2024


Dear Prof. Paolo Giannozzi,

Hi.
Kindly, when using USPPs then uncommenting "CALL forces()" line in QEROOT/PW/src/electrons.f90 calculates the forces at each iteration step.
However, when using PAW-PPs, it returns "**************************************" instead of numbers.
I would be grateful if you please help me to manage it.

Best regards,
Mahmoud Payami

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