Dear Developers,
I run bse calculation with this error:
[ERROR] STOP signal received while in :[08.01] Main loop
[ERROR] Error in parallel wf distribution
should I reduce the tansfered momenta to 1 (like rpa calculations)
QpntsRXs
1 | 39 | # [Xs] Transferred momenta
or for bse calculations we need all these momenta?
I use wf_collect=true for both scf and nscf calculations
do you think that the error is because of that?!
bse claculation
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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samaneh
- Posts: 165
- Joined: Tue Jan 21, 2014 9:03 am
bse claculation
S. Ataei, PhD student at University of Tehran, Iran.
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Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: bse claculation
Dear Samanaeh,
you need the screening matrix for all the q vectors. I inveite you to have a look to the equation entering in the BSE kernel, see the W expression [url:http://www.yambo-code.org/theory/docs/doc_BSK.php]here[/url]
As usual, please post input/report/output/job submission script otherwise it is not possible to look at the problem.
Best,
Daniele
you need the screening matrix for all the q vectors. I inveite you to have a look to the equation entering in the BSE kernel, see the W expression [url:http://www.yambo-code.org/theory/docs/doc_BSK.php]here[/url]
As usual, please post input/report/output/job submission script otherwise it is not possible to look at the problem.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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samaneh
- Posts: 165
- Joined: Tue Jan 21, 2014 9:03 am
Re: bse claculation
Dear Daniele,
Thank you.
Is that possible to calculate the XAS spectrum using yambo+bse?
Best rgards
Thank you.
Is that possible to calculate the XAS spectrum using yambo+bse?
Best rgards
S. Ataei, PhD student at University of Tehran, Iran.
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Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: bse claculation
Dear Samaneh,
Yambo works with pseudopotential, only valence electrons are treated, so XAS it is not accessible.
Best,
Daniele
Yambo works with pseudopotential, only valence electrons are treated, so XAS it is not accessible.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/