gap's problem

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)

Moderators: Daniele Varsano, andrea.ferretti, andrea marini, myrta gruning

Re: gap's problem

Postby kerensanni » Thu Nov 15, 2018 3:00 am

Dear Daniele,

Here are the files.
Let me know if i still need to send any additional file. I did not send other files because they are too heavy.


Thanks

Nagura Jonah,
Department of Physics,
University of Ibadan, Nigeria.
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Re: gap's problem

Postby Daniele Varsano » Thu Nov 15, 2018 10:15 am

Dear Nagura,
actually if you see the QE output, the system is seen as a metal: fractional occupation charge in bands 20-22 for several k points:
e.g.:
Code: Select all
 k =-0.5366-0.5374-0.5358 (  5912 PWs)   bands (ev):
    occupation numbers
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   0.0817   0.0683   0.0085   0.0000   0.0000
     0.0000


so it seems yambo is correctly assigning a metal character.
If you know that the system should be not, inspect carefully your quantum espresso input (smearing value etc..).

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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