Dear Iurii,
Thank you so much for your reply. The output error “forrtl: severe (174):
SIGSEGV, segmentation fault occurred” is not in the output file of ph.x, but is
in the output file generated by the slurm system, which is a job scheduler for
the cluster I use. In the ph.x output, there is no
On Tue, Nov 12, 2019 at 8:10 PM John McFarland wrote:
> Is there a way to find out from the ESPRESSO code if all pseudo potentials
> are norm-conserving?
>
from inside the code, just check the value of "okvan" after the first steps
of initialization ("setup"). okvan=.false. => all PP's are norm-
Is there a way to find out from the ESPRESSO code if all pseudo potentials are
norm-conserving?
For example, I would know if okvan is true then this isn't the case.
Thanks,
John McFarland
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/qua
Dear Shenli Zhang,
> with an output error “forrtl: severe (174): SIGSEGV, segmentation fault
> occurred”
Was is printed in the output file of the PHonon calculation after the crash?
Check if you have enough RAM to run DFPT+U, because it is heavy.
Your input for a PW SCF calculation has som
Dear all,
I’m testing phonon calculations using ph.x with DFPT+U in QE 6.4 and QE 6.4.1,
however the calculation always stops at the line “Calculating the dnsorth_cart
matrix…” with an output error “forrtl: severe (174): SIGSEGV, segmentation
fault occurred”
I ran my system without U successfu
Yes but for calculation I can read scf instead of vc-relax.
It should be:
&control
calculation = vc-relax
…..
&cell
cell_dofree = « volume » or « ibrav »
Fixing force_conv_thr is useless and you should have a warning in the output.
It seems that you are only running a scf calc
Thank you for your email,
I have performed convergence studies ( both on 1x1 and 2x2 unit cell) for
k-point, wave-function cutoff, smearing.
*Here is the input for Ti bulk*,
&control
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = '/work/shared/s-tih/pseudo
Dear Fabio,
you are right, I forgot to switch to the f03 version the call to the mgga
functional routine.
I do not guarantee anything about the results, but now you can properly set
the c parameter of TB09 as I told in the previous email. At line 24 I have
put zero as default value for c, but with
Dear Pietro D. Delugas,
Thank you for your reply. It is quite helpful (I wrote a small parser for
getting atomic positions etc, but the mentioned implementation is very
extensive and should be used).
Regarding the error (maybe, it is a stupid mistake): I was testing the
examples in "qeschema-mas
Dear Ajmalghan
Sorry for asking a possibly stupid question, but you are focusing on
the calculation of isolated Ti, and the error might be contained in
the calculation of hcp metal Ti... Are you sure that everything is
correct in that case?
HTH
Giuseppe
Quoting Ajmal Ghan :
Thanks all f
Thanks all for the reply,
With all the inputs provided here and mail archives, I made some
significant changes ( fixed magnetization, increased the size of the cell,
Gamma point calculation, Mixing beta etc...).
*Input of isolated Ti atom*:
&control
calculation = 'scf'
restart_mode
Hi Kumar
could you send me a snippet of the code you you used for parsing ?
You can also post the issue directly in the issue of the repository.
Disappointingly nobody has used that section yet
As a general answer parsing the xml file with python is very simple. You
don't even need qeschema,
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