GW band structure interpolation

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8813204602
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GW band structure interpolation

Post by 8813204602 » Wed Nov 24, 2021 9:18 pm

Dear all,
I want to interpolate G0W0 band structure for a magnetic 2D material using yambo 4.5.1. When I interpolate the results of the GW calculations using the ypp input file, the interpolated KS energies are the same as the energies in the GW output file, while the interpolated GW energies are completely different from the energies in the output file. How can this problem be solved?
The output file of the GW calculations and ypp output files are attached.

Best,
Mitra Helmi
Last edited by 8813204602 on Thu Dec 16, 2021 10:08 am, edited 1 time in total.
Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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Daniele Varsano
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Re: GW band structure interpolation

Post by Daniele Varsano » Thu Nov 25, 2021 12:40 pm

Dear Mitra,

looking your file it seems to me that the KS band structure is fine.
If you look e.g. at gamma you have VBM=0.0eV and CBM=4.88eV as reported in the output file:

Code: Select all

...
1.00000     17.00000      0.00000     -1.12403      4.68475      1.00000
... 
1.00000     18.00000      4.88919      0.84871     -2.75114      1.00000
...
Note in the output file Eo is the KS energy and E-Eo is the GW correction.

The GW band structure instead it seems not to be correct.
Please check if the database you are using in the ypp input is the same of the output you are looking at.
It is also possibile that something wrong happened, my advise is to try to use the BOLTZ interpolation method to see if something went wrong in the interpolation, and also to
update to the current version of yambo as bugs were solved meanwhile.

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/

8813204602
Posts: 21
Joined: Tue Jun 15, 2021 5:53 pm

Re: GW band structure interpolation

Post by 8813204602 » Sat Nov 27, 2021 3:14 pm

Dear Daniele

I followed your advices but the GW band structure problem was not solved. I attached the input file, log file and report file related to ypp run.
Any suggestions would be much appreciated.

Best,
Mitra
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Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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Daniele Varsano
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Re: GW band structure interpolation

Post by Daniele Varsano » Sun Nov 28, 2021 11:12 am

Dear Mitra,
the output was not attached. Anyway, before going deeper to spot what the problem could be, can you update to a recent release of the code and repeat your calculation. In the latest releases, some bugs in the interpolation procedure were solved.

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/

8813204602
Posts: 21
Joined: Tue Jun 15, 2021 5:53 pm

Re: GW band structure interpolation

Post by 8813204602 » Thu Dec 16, 2021 1:03 pm

Dear Daniele,
As you said, I did the interpolation calculations again with version 5.0.3 of Yambo. But there is a new problem in this version that did not exist in version 4.5.1,GW calculation for 9*9*1 k-grid and above stopped with the following error:

| ~ | | \_/ | | O |
|___, | _ | | | O | |
| | | | | | | |
|____/|__|__|___|___|_____|\___/


<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> MPI Cores-Threads : 1(CPU)-8(threads)
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] Reciprocal space
<---> [02.04] K-grid lattice
<---> Grid dimensions : 9 9
<---> [02.05] Energies & Occupations
<---> [03] Transferred momenta grid and indexing
<---> [04] Coloumb potential Random Integration (RIM)
<---> [05] Coloumb potential CutOff box z
<---> [06] Dipoles
<---> [DIP] Checking dipoles header
<---> [07] Dynamic Dielectric Matrix (PPA)
<---> [08] Local Exchange-Correlation + Non-Local Fock
<---> [ERROR] Allocation of WF%c failed with code 5014

[ERROR] STOP signal received while in[08] Local Exchange-Correlation + Non-Local Fock
[ERROR]Attempt to allocate an allocated object

Only GW calculation were done for 6*6*1 k-grid, but there is still the ypp interpolation problem which existed in version 4.5.1 and was mentioned in previous posts.
I attached the output file of the GW calculation along with output files, input file, log file and report file related to ypp run for both versions 4.5.1 and 5.0.3.

‌Best,
Mitra
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Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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Daniele Varsano
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Re: GW band structure interpolation

Post by Daniele Varsano » Thu Dec 16, 2021 1:19 pm

Dear Mitra,
at this point we need to reproduce your error.
Can you post your scf/nscf input file also indicating the pseudopotential you used?

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/

8813204602
Posts: 21
Joined: Tue Jun 15, 2021 5:53 pm

Re: GW band structure interpolation

Post by 8813204602 » Thu Dec 16, 2021 1:35 pm

Dear Daniele,

Thank you very much.

Website address of pseudo-potentials:
http://www.pseudo-dojo.org

‌Best,
Mitra
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Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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