Interpolation band error

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sunxl
Posts: 38
Joined: Wed Aug 14, 2024 8:05 am
Location: China

Interpolation band error

Post by sunxl » Sun Mar 30, 2025 2:30 pm

Dear all,
When I completed the gw calculation and got the o.qp file, then I used ypp to interpolate the band and there was an error, so that there was no correct output, nor any error message.
<---> [06.03] Interpolation@work: Circuit
<---> [INTERPOLATION] Number of shells: 3306
<---> Interpolation@E_K_PATH (star) | | [000%] --(E) --(X)
<---> Interpolation@E_K_PATH (star) |########################################| [100%] --(E) --(X)
<---> Interpolation@E_K_PATH (H fill) | | [000%] --(E) --(X)
<---> Interpolation@E_K_PATH (H fill) |########################################| [100%] --(E) --(X)
<---> Interpolation@E_K_PATH (computing engre) | | [000%] --(E) --(X)
<---> Interpolation@E_K_PATH (computing engre) |########################################| [100%] --(E) --(X)
<---> Interpolate@E_K_PATH Fourier | | [000%] --(E) --(X)
<---> Interpolate@E_K_PATH Fourier |########################################| [100%] --(E) --(X)
<---> [INTERPOLATION@E_K_PATH] Errors: Max, Avg, Avg_rel = 4.78923321E-05 4.84519251E-06 2.22594617E-03
<---> Interpolate@E_K_PATH Fourier | | [000%] --(E) --(X)
<---> Interpolate@E_K_PATH Fourier |########################################| [100%] --(E) --(X)
<---> [06.04] Fermi Levels
<---> Fermi Level (BUILT-in bands) : -0.213557 [eV]
<---> [06.05] Bands output

Thank you in advance for your help!

Best,
sunxl
Dr. sunxl
Beijing Computing Science Research Center, China.

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Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Interpolation band error

Post by Daniele Varsano » Sun Mar 30, 2025 3:43 pm

Dear Sunxl,

to inspect the problem, you should post your input and complete report/log files.
You can also use the yambopy platform: here a tutorial for bands interpolation:
https://wiki.yambo-code.eu/wiki/index.p ... structures

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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