Dear all,
I often have scf-convergence problems at the final scf cycle of a
vc-relax calculation. Is there an easy way to disable this step of the
calculation (e.g. a hidden keyword) to save some computer time?
Thank you and best regards,
Malte Sachs
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Malte Sachs
Anorganische Chemie, Fluo
Dear users,
I found the origin of the problem. I am doing my calculation on a cluster that
has a time limit of 20 hours, but my nscf calculations exceed this time. Since
I have 49 K points, I have to use the restart option in the parameter
restart_mode, to compute the last K points not computed
There is no way to disable the last scf step from input. You may easily do
that by modifying PW/src/move_ions.f90: change lines 153 and 160 to
ions_status = 0
and the code will not execute the last step (neither the one with nonzero
magnetization nor the one with the final cell).
N
My guess is that the cutoff is too short. If the volume has changed a lot after
the relaxation, the initial number of planewaves no more fits that volume. I
think the final scf cycle is meant to assess this, in order to check if the
cutoff (and the planewaves number related to this volume) if st
Dear all,
thank you for your replies. The fix suggested by Paolo works fine for me.
I am performing DFT+U calculations and the best way for me to converge
them is to restart a partly converged scf calculation. However, the
final scf run of the vc-relax calculation cannot be run in this way,
thu
Dear all,
thank you for your replies. The fix suggested by Paolo works fine for me.
I am performing DFT+U calculations and the best way for me to converge
them is to restart a partly converged scf calculation. However, the
final scf run of the vc-relax calculation cannot be run in this way,
thu
Greetings to Quantum ESPRESSO professionals,
I am interested in output of plotbands.x command in the case of
lsym=.true. while bands.x is executed. It is told in some tutorials that
`if symmetry analysis was performed in the previous step [bands.x], the
output is written toseveral plottable f
I saw an interesting figure (Figure 2 of the file at the link below), which
showed both the DOS mentioned in the question above. In fact, they did
those calculations using the based-DFT VASP package.
However, I was wondering if this would be possible using Quantum Espresso.
Does anyone know how to