GW+BSE optics

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

Moderator: Daniele Varsano

Re: GW+BSE optics

Postby burkzdemir » Wed Feb 06, 2019 11:32 am

Dear Daniele,

I runned the same calculation "yambo -o b" with yambo 4.2.4 and it finishes without a problem. But the problem is my installation of 4.2.4 is not parallel and I need parallel yambo. I installed yambo 4.3.1 with parallel successfully and it does the GW calculation without a problem but it returns segmentation error for optics calculation. I suspect something happened in the compilation. Do you have any idea? I compiled yambo 4.3.1. with ./configure FC=ifort F77=ifort
Burak Ozdemir
Post-doc, UNAM,
Bilkent University, Ankara, Turkey
burkzdemir
 
Posts: 34
Joined: Tue Sep 09, 2014 7:57 pm

Re: GW+BSE optics

Postby Daniele Varsano » Wed Feb 06, 2019 11:41 am

Dear Burak,

I cannot say anything with so few information. If you want, post your confg.log file and I will have a look.
By the way:
1. did you try to reduce your BSE bands.?
2. did you try to do an optic calculation from the tutorial?

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/
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Re: GW+BSE optics

Postby burkzdemir » Thu Feb 07, 2019 10:21 am

I managed to install yambo 4.2.4 with parallel. I runned GW without a problem. However at BSE optics calculation the code stopped at Kernel loop. What could be the problem?

Best,
Burak
Burak Ozdemir
Post-doc, UNAM,
Bilkent University, Ankara, Turkey
burkzdemir
 
Posts: 34
Joined: Tue Sep 09, 2014 7:57 pm

Re: GW+BSE optics

Postby Daniele Varsano » Thu Feb 07, 2019 10:23 am

Dear Burak,
1. did you try to reduce your BSE bands.?
2. did you try to do an optic calculation from the tutorial?



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/
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Daniele Varsano
 
Posts: 2054
Joined: Tue Mar 17, 2009 2:23 pm

Re: GW+BSE optics

Postby burkzdemir » Thu Feb 07, 2019 11:23 am

Dear Daniele,

I reduced the BSE bands and it worked now. Thank you! But what happens if I need more BSE bands and the code is stopping? What can I do then?

Best,
Burak
Burak Ozdemir
Post-doc, UNAM,
Bilkent University, Ankara, Turkey
burkzdemir
 
Posts: 34
Joined: Tue Sep 09, 2014 7:57 pm

Re: GW+BSE optics

Postby Daniele Varsano » Thu Feb 07, 2019 2:27 pm

Dear Burak,
usually the needed BSE bands are not many, in any case you can use a parallelization strategy aimed to distributed the memory among progessor.
This is achieved by setting:
PAR_def_mode= "memory"

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/
User avatar
Daniele Varsano
 
Posts: 2054
Joined: Tue Mar 17, 2009 2:23 pm

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