Dear all，
When I calculated GW band, the band range I set was 15-36, and the output file o.qp was obtained after the calculation. When I used ypp for post-processing, errors would be reported when I set BANDS_bands to 15-34 and 17-34, but the output would be normal when I set 21-34.
I have attached the input and output files of GW calculation.
Thank you in advance for your help!
Best,
sunxl
gw band error
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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sunxl
- Posts: 38
- Joined: Wed Aug 14, 2024 8:05 am
- Location: China
gw band error
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Dr. sunxl
Beijing Computing Science Research Center, China.
Beijing Computing Science Research Center, China.
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Daniele Varsano
- Posts: 4198
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Re: gw band error
Dear sunxl,
this is a problem due to the output format. You can split the interpolation in different runs, asking for fewer bands.
Best,
Daniele
this is a problem due to the output format. You can split the interpolation in different runs, asking for fewer bands.
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/