[ERROR]EMPTY WF index

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

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plasmon
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Location: Fudan University, Shanghai, China
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[ERROR]EMPTY WF index

Post by plasmon » Thu Jun 25, 2020 9:48 am

Dear Developers,

When running the convergence test for Gbnd (148->158), it fails with the error message of
[ERROR] STOP signal received while in :[07.01] G0W0 (W PPA)
[ERROR]EMPTY WF index @ b:151 k:1 spin:1 ID:0

Could you please tell me how to fix this problem?Thank you!

Best,
Hao
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Dr. Hao Zhang
Department of Optical Science and Engineering, Fudan University,Shanghai 200433, China
http://homepage.fudan.edu.cn/zhanghao/
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Daniele Varsano
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Re: [ERROR]EMPTY WF index

Post by Daniele Varsano » Thu Jun 25, 2020 10:15 am

Dear Hao,
you have computed 150 bands:

Code: Select all

[RD./SAVE//ns.db1]------------------------------------------
  Bands                           : 150
in nscf.in

Code: Select all

  ecutwfc = 40,nbnd = 150
If you want to use more bands you need to calculate them with quantum espresso first and redo the p2y and setup steps.

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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