Hello,
What is the unit of BANDS_kpts? Is it 2pi/a?
Thank you in advance!
Units of BANDS_kpts?
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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hammouri
- Posts: 34
- Joined: Fri Feb 09, 2018 11:25 pm
Units of BANDS_kpts?
Hammouri, M.
Assistant Professor of Physics
University of Wisconsin
USA
Assistant Professor of Physics
University of Wisconsin
USA
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Daniele Varsano
- Posts: 4209
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Re: Units of BANDS_kpts?
Dear Hammouri,
yes, that's correct.
Best,
Daniele
yes, that's correct.
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/
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hammouri
- Posts: 34
- Joined: Fri Feb 09, 2018 11:25 pm
Re: Units of BANDS_kpts?
Thank you, Daniele!
Hammouri, M.
Assistant Professor of Physics
University of Wisconsin
USA
Assistant Professor of Physics
University of Wisconsin
USA
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YChen
- Posts: 15
- Joined: Wed Apr 14, 2021 2:55 am
Re: Units of BANDS_kpts?
Can you tell me how the dimension of quasiparticle energy matches the dimension of k point in ndb.QP file? For examples, dimension of quasiparticle energy(363,2), dimension of quasiparticle energy(33,3). Why the dimension of quasiparticle energy has two values? Besides, what's the unit of k point, Fractional coordinates or 2pi/a cartesian coordinates?
Ying Chen
Academy for Engineering and Technology, Fudan University, Shanghai 200433, China
Academy for Engineering and Technology, Fudan University, Shanghai 200433, China
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Daniele Varsano
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- Joined: Tue Mar 17, 2009 2:23 pm
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Re: Units of BANDS_kpts?
Dear Ying Chen,
the dimensions are (nqp_states,2), where nqp_states is nk*nb, the total number of corrections you set in input.
The second dimension indicates the real and imaginary parts.
The units present in the database should iku (internal k points units), the relation with cartesian coordinates is explained here:
viewtopic.php?t=739
you can convert the units from iku to cc to rlu by using ypp:
ypp -k k
where you indicate the input and output units and the list of k-points.
Best,
Daniele
the dimensions are (nqp_states,2), where nqp_states is nk*nb, the total number of corrections you set in input.
The second dimension indicates the real and imaginary parts.
The units present in the database should iku (internal k points units), the relation with cartesian coordinates is explained here:
viewtopic.php?t=739
you can convert the units from iku to cc to rlu by using ypp:
ypp -k k
where you indicate the input and output units and the list of k-points.
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/