Regarding GW band structure interpolation oF MoS2

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Regarding GW band structure interpolation oF MoS2

Postby appalakondaiah » Fri Jan 26, 2018 6:24 am

Dear all,

I am new to pwscf with Yambo calculations and trying to compute monolayer MoS2 quasiparticle band structure. Indeed I finished all the calculations as mention in 2D-h-BN example and ended with with our errors. Now, I am able plot the standard DFT band structure and not able to include the quasiparticle corrections to PBE energies. Here with I am attaching the yambo input/outputs used in my calculations and kindly suggest me to solve my issue.

Thanks in advance

with regards
S. Appalakondaiah
postdoctoral scholar
Sungkyunkwan University
Suwon
South Korea
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Re: Regarding GW band structure interpolation oF MoS2

Postby Daniele Varsano » Fri Jan 26, 2018 7:32 am

Dear S. Appalakondaiah,

I think there a syntax error in your ypp input file:
You need to replace:
Code: Select all
%QPkrange                    #  generalized Kpoint/Band indices
  1| 51|  1|15|
GfnQPdb= "E < 2D_WR_WC/ndb.QP"
%


with

Code: Select all
%QPkrange                    #  generalized Kpoint/Band indices
  1| 51|  1|15|
%
GfnQPdb= "E < 2D_WR_WC/ndb.QP"


as GfnQPdb it is not part of the QPkrange namelist and in this way it is not recognized.

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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Re: Regarding GW band structure interpolation oF MoS2

Postby appalakondaiah » Fri Jan 26, 2018 8:40 am

Dear Dr. Daniele Varsano

Thank you very much for quick reply. It works but unfortunately the QP-band structure is completely weired. I will check again with all parameter convergence. Thank you once again

with regards
S. Appalakondaiah
postdoctoral scholar
Sungkyunkwan University
Suwon
South Korea
appalakondaiah
 
Posts: 5
Joined: Thu Jan 18, 2018 7:02 am


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