Dear Yambo team,
Is there anyway i can remove one band from the summation of calculation (Both BSE and
for example for BSE kernel, i have
% BSEBands
100 | 180 | # [BSK] Bands range
%n
then i find out an unrealistic band 148, and want to remove the contribution of this specific band.
For BSE kernel building since it is a matrix of Nv*Nc*Nbz size. What i mean remove would be setting all the c=148 matrix element to be zero.
For Dielectric matrix part it would be removing one term in the summation of band.
Remove one band from for BSE kernel and dielectric constant calculation
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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Remove one band from for BSE kernel and dielectric constant calculation
Shimin Zhang
PhD student in Material Science& Engineering
University of Wisconsin, Madison
PhD student in Material Science& Engineering
University of Wisconsin, Madison
- Daniele Varsano
- Posts: 3773
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: Remove one band from for BSE kernel and dielectric constant calculation
Dear Shimin,
it cannot be done by input file, and it would not be straightforward to modify the code for this,
however, I would suggest investigating why you have an unrealistic band rather than removing it.
Best,
Daniele
it cannot be done by input file, and it would not be straightforward to modify the code for this,
however, I would suggest investigating why you have an unrealistic band rather than removing it.
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/