Dear all,
I want to use the PBE0 wave functions calculated by QE as the input file for GW. Currently, I'm facing a problem. My system is a two-dimensional hexagonal lattice system. If I use CUTGeo = "slab z" when calculating GW, then what should be set for exxdiv_treatment in the previous QE calculation? It seems that I haven't found a suitable setup for the hexagonal lattice structure.
Best,
sunxl
CUTGeo & exxdiv_treatment
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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sunxl
- Posts: 64
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- Location: China
CUTGeo & exxdiv_treatment
Dr. sunxl
Beijing Computing Science Research Center, China.
Beijing Computing Science Research Center, China.
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Daniele Varsano
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Re: CUTGeo & exxdiv_treatment
Dear sunxl,
right, for non-orthogonal crystal it seems there is not a compatible way for exxdiv_treatment in QE.
What you can try is:
1. place your system in an orthorombic cell (you need more atoms per cell) and set vcut_ws in QE and "ws z" in Yambo
2. Use a different hybrid as GAU-PBE which does not need a particular treatment as it is not divergent
Best,
Daniele
right, for non-orthogonal crystal it seems there is not a compatible way for exxdiv_treatment in QE.
What you can try is:
1. place your system in an orthorombic cell (you need more atoms per cell) and set vcut_ws in QE and "ws z" in Yambo
2. Use a different hybrid as GAU-PBE which does not need a particular treatment as it is not divergent
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/
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/