The XTermKind function

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)

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The XTermKind function

Postby sdwang » Sun May 13, 2018 11:39 am

Dear all,
I noticed there is a option in the input file 'XTermKind' for the response calculation. Does it work as 'GTermKind' now?

Thanks!

Shudong
S. D. Wang
IMU,HOHHOT,CHINA
E-mail:sd.wang000@gmail.com
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Re: The XTermKind function

Postby Daniele Varsano » Mon May 14, 2018 9:05 am

Dear Shudong,
the terminators' technique for accelerating convergence on empty bands are both implemented for the response function X (XTermKind) and GW summation (GTermKind).
In order to activate them, it is needed to add verbosity in the generation of the input file.
Code: Select all
 "-V resp"
for XTermKind
Code: Select all
"-V qp"
for GTermKind

As usual, using
Code: Select all
"-V all"
you have all the auxiliary variables not set by default.

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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