Dear all,
I got an error or bug, when I want to merge several QP databsae by ypp.
Specifically speaking, the QP energies shows 0 for kpoint 40 from band 15-22 in the output by ypp. The QP energies for other kpoints and bands are all right.
Input and output files are attached.
Ang suggestion is appreciated.
Best,
wrong energies in QP database merge by ypp
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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Dean
- Posts: 103
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wrong energies in QP database merge by ypp
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Dr. Yimin Ding
Soochow University, China.
Soochow University, China.
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Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: wrong energies in QP database merge by ypp
Dear Yimin,
it is not easy to spot what's happening.
First, I would check the content of ./40/2D_WR_WC/ndb.QP if all is ok there.
Next, please note that an alternative way to merge QP databases is to use the yambopy utility:
https://www.yambo-code.eu/wiki/index.ph ... _databases
by using the command mergeqp.
Best,
Daniele
it is not easy to spot what's happening.
First, I would check the content of ./40/2D_WR_WC/ndb.QP if all is ok there.
Next, please note that an alternative way to merge QP databases is to use the yambopy utility:
https://www.yambo-code.eu/wiki/index.ph ... _databases
by using the command mergeqp.
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/
-
Dean
- Posts: 103
- Joined: Thu Oct 10, 2019 7:03 am
Re: wrong energies in QP database merge by ypp
Dear Daniele，
I check the content of 40/2D_WR_WC/ndb.QP by using ncdump and get the QP.dat.
But I do not know the meaning of parameter in the output, such as QP_E,QP_E0 and QP_Z?
Please see the attachment.
Best,
I check the content of 40/2D_WR_WC/ndb.QP by using ncdump and get the QP.dat.
But I do not know the meaning of parameter in the output, such as QP_E,QP_E0 and QP_Z?
Please see the attachment.
Best,
You do not have the required permissions to view the files attached to this post.
Dr. Yimin Ding
Soochow University, China.
Soochow University, China.
-
Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: wrong energies in QP database merge by ypp
Dear Yimin,
QP_E are the quasiparticle energies,
QP_E0 are the Kohn-Sham energies,
QP_Z are the normalization factors
Note that at variance of the output in the databases, they are stored in Hartree units.
Best,
Daniele
QP_E are the quasiparticle energies,
QP_E0 are the Kohn-Sham energies,
QP_Z are the normalization factors
Note that at variance of the output in the databases, they are stored in Hartree units.
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/
-
Dean
- Posts: 103
- Joined: Thu Oct 10, 2019 7:03 am
Re: wrong energies in QP database merge by ypp
Dear Daniele,
Thanks for your kind help.
Best,
Thanks for your kind help.
Best,
Dr. Yimin Ding
Soochow University, China.
Soochow University, China.