Dear Developers,
I am trying to calculate the quasiparticle band structure of my system.
But in the calculation of the HF self-energy part, my job was automatically killed
without writing the output file. I have attached all the necessary files.
Is this a memory issue or any other problem?
with regards,
Bikash
TIFR, Mumbai, India
Problem in computing the exchange part of the self-energy.
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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- Posts: 7
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Problem in computing the exchange part of the self-energy.
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Bikash Patra
TIFR, Mumbai, India.
TIFR, Mumbai, India.
- Daniele Varsano
- Posts: 3868
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Problem in computing the exchange part of the self-energy.
Dear Bikash,
It seems it is crashing when computing the electronic density and it's not easy to spot the problem. I do not think it is a memory problem.
I suggest you the following test:
*remove all the ndb.* databases in the SAVE directory
*rerun a setup without assigning MaxGvecs variable.
*rerun the HF calculation.
If it does not work, you can try to download the latest release of the code (5.1) and compile by adding the flag --enable-int-linalg and retry.
Best,
Daniele
It seems it is crashing when computing the electronic density and it's not easy to spot the problem. I do not think it is a memory problem.
I suggest you the following test:
*remove all the ndb.* databases in the SAVE directory
*rerun a setup without assigning MaxGvecs variable.
*rerun the HF calculation.
If it does not work, you can try to download the latest release of the code (5.1) and compile by adding the flag --enable-int-linalg and retry.
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/
-
- Posts: 7
- Joined: Mon May 17, 2021 1:28 pm
Re: Problem in computing the exchange part of the self-energy.
Dear Sir,
The problem remains the same even if I use the latest version
compiled using the flag suggested by you.
What I find is that if I reduce the MaxGvecs variable to 10 Ry,
It is working fine.
Could you please tell me how I rerun a setup without assigning MaxGvecs variable?
with regards,
Bikash.
The problem remains the same even if I use the latest version
compiled using the flag suggested by you.
What I find is that if I reduce the MaxGvecs variable to 10 Ry,
It is working fine.
Could you please tell me how I rerun a setup without assigning MaxGvecs variable?
with regards,
Bikash.
Bikash Patra
TIFR, Mumbai, India.
TIFR, Mumbai, India.
- Daniele Varsano
- Posts: 3868
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Problem in computing the exchange part of the self-energy.
Dear Bikash,
10Ry as MaxGvecs sounds a but small.
In order to not fix the MaxGvecs, delete your ndb.* files in the SAVE directory and just run yambo without building any input file.
Best,
Daniele
10Ry as MaxGvecs sounds a but small.
In order to not fix the MaxGvecs, delete your ndb.* files in the SAVE directory and just run yambo without building any input file.
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/