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

[Mpayami]

Hi.
I experienced this issue for lower versions of QE too. So it was not a bug in QE-7.3.
I resolved the issue by slight modification of PP generation input file and with new PAW-PP I get forces at each iteration.
Thanks.

Mahmoud



----- Original Message -----
From: Mpayami via users (users at lists.quantum-espresso.org)
Date: 30/10/1402 00:46
To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
Subject: [QE-users] "CALL forces()" for PAW potential Does not work


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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