inizialization and databases
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, Daniele Varsano
- claudio
- Posts: 459
- Joined: Tue Mar 31, 2009 11:33 pm
- Location: Marseille
- Contact:
Re: inizialization and databases
Dear Sam
put "--without-netcdf-lib --without-netcdf-include" in your configure.
A question, in which folder you run yambo? you should not run it in the SAVE folder but outside,
in the same folder where you run p2y
cla
put "--without-netcdf-lib --without-netcdf-include" in your configure.
A question, in which folder you run yambo? you should not run it in the SAVE folder but outside,
in the same folder where you run p2y
cla
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
-
- Posts: 21
- Joined: Fri Apr 15, 2011 11:24 am
- Location: Mainz, Germany
Re: inizialization and databases
Dear Claudio
Thank you. I hope it works.
I know, I run yambo in the same folder where I run p2y
Cheers
Sam
Thank you. I hope it works.
I know, I run yambo in the same folder where I run p2y
Cheers
Sam
*******************************************
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D-55128 Mainz
Germany
azadi@uni-mainz.de
+49/(0)6131/39-26844
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D-55128 Mainz
Germany
azadi@uni-mainz.de
+49/(0)6131/39-26844
-
- Posts: 21
- Joined: Fri Apr 15, 2011 11:24 am
- Location: Mainz, Germany
Re: inizialization and databases
Dear developers and users,
I did GW calculations using plasmon pole approximation to fine quasi particle energy gap of system:
I have two questions:
1) in the report file there are two Gap parameters, Indirect Gap and Direct Gaps. What are they mean?
are they LDA Gap?
2) What are the columns 3,4 and 5 in o.qp ? One of them is quasi particle energies, what about two others ?
Cheers
Sam
I did GW calculations using plasmon pole approximation to fine quasi particle energy gap of system:
I have two questions:
1) in the report file there are two Gap parameters, Indirect Gap and Direct Gaps. What are they mean?
are they LDA Gap?
2) What are the columns 3,4 and 5 in o.qp ? One of them is quasi particle energies, what about two others ?
Cheers
Sam
*******************************************
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D-55128 Mainz
Germany
azadi@uni-mainz.de
+49/(0)6131/39-26844
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D-55128 Mainz
Germany
azadi@uni-mainz.de
+49/(0)6131/39-26844
- Daniele Varsano
- Posts: 3848
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: inizialization and databases
Dear Sam,
direct and indirect gaps, you can find the definition:here.
About the o.qp output, you can see that there is an header:
The different two columns are self-explaining, next you have that
Eo is the DFT energy, E-Eo, is the different between the quasiparticle energy
and the Kohn Sham Energy, and finally Sc is the correlation part of the self energy
evaluated in Eo.
Hope it helps,
Cheers,
Daniele
direct and indirect gaps, you can find the definition:here.
About the o.qp output, you can see that there is an header:
Code: Select all
# K-point Band Eo E-Eo Sc(Eo)
Eo is the DFT energy, E-Eo, is the different between the quasiparticle energy
and the Kohn Sham Energy, and finally Sc is the correlation part of the self energy
evaluated in Eo.
Hope it helps,
Cheers,
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/
-
- Posts: 21
- Joined: Fri Apr 15, 2011 11:24 am
- Location: Mainz, Germany
Re: inizialization and databases
Dear Daniele
Thanks for your help. I know what is the physics meaning of Indirect and Direct Gaps.
My question was that these two parameters in the report file are DFT (Kohn-Sham) gaps
or qusi-particle gap? It seems they are DFT gaps, right ?
Cheers
Sam
Thanks for your help. I know what is the physics meaning of Indirect and Direct Gaps.
My question was that these two parameters in the report file are DFT (Kohn-Sham) gaps
or qusi-particle gap? It seems they are DFT gaps, right ?
Cheers
Sam
*******************************************
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D-55128 Mainz
Germany
azadi@uni-mainz.de
+49/(0)6131/39-26844
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D-55128 Mainz
Germany
azadi@uni-mainz.de
+49/(0)6131/39-26844
- Daniele Varsano
- Posts: 3848
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: inizialization and databases
Dear Sam,
yes , in the report they are the KS gaps, you can realize that, this value is reported
after reading the KS electronic structure form the KS database. In the GW output you find
the quasiparticle corrections, and you can evaluate the new GW corrected gaps.
Note that in the report you find also information on the exchange part of the self-energy,
the renormalization factor and other amenities, that are somehow important for checking your
convergences.
Cheers,
Daniele
yes , in the report they are the KS gaps, you can realize that, this value is reported
after reading the KS electronic structure form the KS database. In the GW output you find
the quasiparticle corrections, and you can evaluate the new GW corrected gaps.
Note that in the report you find also information on the exchange part of the self-energy,
the renormalization factor and other amenities, that are somehow important for checking your
convergences.
Cheers,
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/
-
- Posts: 21
- Joined: Fri Apr 15, 2011 11:24 am
- Location: Mainz, Germany
Re: inizialization and databases
Dear Daniele
By plotting E-Eo .vs. Band of o.qp file, my system shows a gap between highest occupied band (#electrons/2)
and lowest unoccupied band. But there is no gap in the E-Eo .vs. K-point plot.
I'm wondering is it right ?!
Cheers
Sam
By plotting E-Eo .vs. Band of o.qp file, my system shows a gap between highest occupied band (#electrons/2)
and lowest unoccupied band. But there is no gap in the E-Eo .vs. K-point plot.
I'm wondering is it right ?!
Cheers
Sam
*******************************************
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D-55128 Mainz
Germany
azadi@uni-mainz.de
+49/(0)6131/39-26844
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D-55128 Mainz
Germany
azadi@uni-mainz.de
+49/(0)6131/39-26844
- Daniele Varsano
- Posts: 3848
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: inizialization and databases
Dear Sam,
you can look at your QP band structure summing the third column (Eo) and the 4th (E-Eo).
In order to have a band picture you can easily handle your o.qp file in order to have
#Kpts E_band1 E_band2 E_band3
and plotting the different columns.
but I do not know if I have well understood your question.
Hope anyway it helps,
Daniele
you can look at your QP band structure summing the third column (Eo) and the 4th (E-Eo).
In order to have a band picture you can easily handle your o.qp file in order to have
#Kpts E_band1 E_band2 E_band3
and plotting the different columns.
but I do not know if I have well understood your question.
Hope anyway it helps,
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/
-
- Posts: 21
- Joined: Fri Apr 15, 2011 11:24 am
- Location: Mainz, Germany
Re: inizialization and databases
Dear Daniele
Is it possible to use hybrid-functional orbitals (e.g PBE0) as input of p2y ?
Actually I did it without any problem.
But PBE0-nscf calculations is impossible, so I put large number of unoccupied
bands in scf.input and also collect wave functions. of course enough number of k-points.
Cheers
Sam
Is it possible to use hybrid-functional orbitals (e.g PBE0) as input of p2y ?
Actually I did it without any problem.
But PBE0-nscf calculations is impossible, so I put large number of unoccupied
bands in scf.input and also collect wave functions. of course enough number of k-points.
Cheers
Sam
*******************************************
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D-55128 Mainz
Germany
azadi@uni-mainz.de
+49/(0)6131/39-26844
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D-55128 Mainz
Germany
azadi@uni-mainz.de
+49/(0)6131/39-26844
- andrea marini
- Posts: 325
- Joined: Mon Mar 16, 2009 4:27 pm
- Contact:
Re: inizialization and databases
Hybrid functionals are currently not supported. I think we introduced a sort of stop in the latest version of the code. What version are you using ?samazadi wrote: Is it possible to use hybrid-functional orbitals (e.g PBE0) as input of p2y ?
In any case be carefull because those potentials are not supported.
Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
Istituto di Struttura della Materia, CNR, (Italy)