[QE-users] Last SCF step of a vc-relax job in DFT+U

[Mahmoud Payami Shabestari]

Dear All,

Hi.



As far as I know from, in a vc-relax job for a normal system, when the 
calculated pressure in the last scf (which starts with optimized lattice 
parameters and atomic positions, while keeping other input values fixed) is 
much higher than default 0.5kbar value, it implies that one has to increase 
ecutwfc, ecutrho, ... until this large difference disappears.

In a DFT+U run, I encountered such a problem. But when I performed a 
separate scf but with optimized cell parameters and atomic positions, I get 
the optimized value for pressure say 0.01 kbar, which is perfect. I am using 
QE-7.1.

Does it mean that in the last scf run of vc-relax the diagonalised 
ocuupation matrices are used instead of the values specified in the input?

Thanks in advance.



Best regards,

Mahmoud Payami

NSTRI, AEOI, Tehran, Iran



Email: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
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