dvance,
Laurens Siemons
Van: pw_forum-boun...@pwscf.org namens Paolo
Giannozzi
Verzonden: dinsdag 27 februari 2018 11:28
Aan: PWSCF Forum
Onderwerp: Re: [Pw_forum] Problems computing cholensky
On Mon, Feb 26, 2018 at 10:26 AM, Laurens Siemons
mailto:laurenssiem
On Fri, Feb 23, 2018 at 7:19 PM, wrote:
After a few weeks of trying I was notified by our cluster services
that I should not use more than 60 cores as the I/O operations
that are done by QE were too high and the disk could not cope.
>
with pw.x or with other codes? in the former case: pw.x ca
es. It is a known
problem and there is no simple solution available.
Paolo
Thanks in advance,
>
> Laurens Siemons
>
>
> --
> *Van:* pw_forum-boun...@pwscf.org namens
> Paolo Giannozzi
> *Verzonden:* zondag 25 februari 2018 8:33
> *Aan:* PWSC
ores, but fails when I try to increase my nodes? (except when
> I try to run Will's script)
>
>
> Thanks in advance,
>
> Laurens Siemons
>
>
> --
> *Van:* pw_forum-boun...@pwscf.org namens
> Paolo Giannozzi
> *Verzonden:* zondag 25 februari
s
Van: pw_forum-boun...@pwscf.org namens Paolo
Giannozzi
Verzonden: zondag 25 februari 2018 8:33
Aan: PWSCF Forum
Onderwerp: Re: [Pw_forum] Problems computing cholensky
You can use cell_parameters together with A or celldm(1).
On Sat, Feb 24, 2018 at 8:53 PM, Manu H
You can use cell_parameters together with A or celldm(1).
On Sat, Feb 24, 2018 at 8:53 PM, Manu Hegde wrote:
> Hi,
> I do not know much about your system but looking quickly into the crystal
> structure there is something that might be causing problem. Looks like you
> have set ibrav=0, in that
Hi Laurens,
The following input file is for a 24 atom anatase (001) slab separated by
12.5 angstroms of vacuum that relaxes without error messages (at least on
my system).
cat > $INFILE << EOF
&CONTROL
calculation = 'relax',
restart_mode = 'from_scratch',
prefix='$PREFIX',
pseudo_dir='$
Hi,
I do not know much about your system but looking quickly into the crystal
structure there is something that might be causing problem. Looks like you
have set ibrav=0, in that case you have to use card cell_parameters. A=xx
not required. Also double check ypur system with xcrysden before startin
Dear Laurens,
When I get this error, it is typically due to a parallelization issue.
A quick fix that worked for me is using -ndiag 1 , so for example:
pw.x_location -ndiag 1 output_file.
Check the manual and forums for more details.
Regards,
Mostafa Youssef
AUC, Egypt.
___
Hello Laurens Siemons,
Although I am not one of the experts, I had the same problem in one of
the scf runs I was doing for a GW calculation. Because of the high
number of bands and ecutwfc that I needed to use and in order to get
any results, I had to run the simulation on 100 cores. The str
Dear all,
I'm a master student chemistry and I'm using QE (v. 6.1) for a relax
calculation of a rutile 101 slab with a vacuum above it.
I'm getting the famous error:
%%
Error in routine cdiaghg (161):
pro
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