Dear Zhao
The mixing of PAW files is not implemented in virtual. Most likely what
is happening is that the file you produced with virtual_v2.x is declared
as a PAW in the header, but as some PAW dataset is missing in the new
UPF file, the program goes in error when it tries to read them.
Dear Emmanuel Abdul
This question should be asked to your supervisor or answered by
literature. In this forum we can provide help when 1) you have a clear
idea of the scientific task you are carrying out and 2) something
related to the Quantum ESPRESSO codes in not going as you expect or
Hello.
For various sets of q-meshes in ph.x I get error: q-mesh breaks symmetry How
can I choose the right mesh for following parameters:
ibrav = 7 ( 'I 4/m'), a = 9.92 A and c = 3.52 A
Thank you
>
> --
> with regards
>
> Arena Konta
> The Institute of Thermophysics in Novosibirsk S
Hello, everybody.
I'm going to calculate bulk P-doped Si with fixed_magnetization. Unfortunately,
I can't to get convergence at all.
Can you help me?
&CONTROL
calculation ='scf',
restart_mode='from_scratch',
verbosity='high',
tprnfor = .true.,
tstress =.true.,
wf_collect = .TRUE.,