inizialization and databases
Moderator: Daniele Varsano
 Daniele Varsano
 Posts: 2097
 Joined: Tue Mar 17, 2009 2:23 pm
 Contact:
Re: inizialization and databases
Dear Sam,
the answer is: it depends.
It depends what do you want to calculate with this wavefunctions.
I think you can safely calculates optical properties in RPA or BSE.
Anyway there are problem for GW calculations. When calculating the
selfenergy, you want to subtract the Vxc part of the ground state calculations:
<nSigma_x  Vxcn> and Yambo it is not able to perform this operation:
<nVxcn>.
May it is possible to ask pwscf to write this part and then ask yambo to read it
and subtract, but a little bit of coding is needed.
Cheers,
Daniele
PS: Non local exchangecorrelation potential are implemented in Yambo, but unfortunately they are not
in the GPL version. Still check is needed. May be people working on that can add more information.
the answer is: it depends.
It depends what do you want to calculate with this wavefunctions.
I think you can safely calculates optical properties in RPA or BSE.
Anyway there are problem for GW calculations. When calculating the
selfenergy, you want to subtract the Vxc part of the ground state calculations:
<nSigma_x  Vxcn> and Yambo it is not able to perform this operation:
<nVxcn>.
May it is possible to ask pwscf to write this part and then ask yambo to read it
and subtract, but a little bit of coding is needed.
Cheers,
Daniele
PS: Non local exchangecorrelation potential are implemented in Yambo, but unfortunately they are not
in the GPL version. Still check is needed. May be people working on that can add more information.
Dr. Daniele Varsano
S3CNR Institute of Nanoscience and MaX Center, Italy
MaX  Materials design at the Exascale
http://www.nano.cnr.it
http://www.maxcentre.eu/
S3CNR Institute of Nanoscience and MaX Center, Italy
MaX  Materials design at the Exascale
http://www.nano.cnr.it
http://www.maxcentre.eu/

 Posts: 21
 Joined: Fri Apr 15, 2011 11:24 am
 Location: Mainz, Germany
Re: inizialization and databases
Dear Andrea
I am using yambo 3.2.3 rev.676
I didn't get any problem. I used hybrid functional to do g n p p calculations to find QP bandgap.
the final QP bandgap comes from PBE0 input is much more larger (about 3.5 eV) than GGA orbitals.
Cheers
Sam
I am using yambo 3.2.3 rev.676
I didn't get any problem. I used hybrid functional to do g n p p calculations to find QP bandgap.
the final QP bandgap comes from PBE0 input is much more larger (about 3.5 eV) than GGA orbitals.
Cheers
Sam
*******************************************
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D55128 Mainz
Germany
azadi@unimainz.de
+49/(0)6131/3926844
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D55128 Mainz
Germany
azadi@unimainz.de
+49/(0)6131/3926844
 Daniele Varsano
 Posts: 2097
 Joined: Tue Mar 17, 2009 2:23 pm
 Contact:
Re: inizialization and databases
Dear Sam,
Careful!!! this is the calculation you can't do starting from wavefunctions calcualated by hybrid functionals,
for the reason I explained you above.
Cheers,
Daniele
Careful!!! this is the calculation you can't do starting from wavefunctions calcualated by hybrid functionals,
for the reason I explained you above.
Cheers,
Daniele
Dr. Daniele Varsano
S3CNR Institute of Nanoscience and MaX Center, Italy
MaX  Materials design at the Exascale
http://www.nano.cnr.it
http://www.maxcentre.eu/
S3CNR Institute of Nanoscience and MaX Center, Italy
MaX  Materials design at the Exascale
http://www.nano.cnr.it
http://www.maxcentre.eu/

 Posts: 21
 Joined: Fri Apr 15, 2011 11:24 am
 Location: Mainz, Germany
Re: inizialization and databases
Dear Daniele
Thanks for your explanation. So, I got wrong results !
I have to say I waste 4 days to get this wrong results
But, as Andrea said, it might be better that Yambo stops in such case.
By the way, this problem doesn't detract from Yambo value.
Thank you again for your answer.
Cheers
Sam
Thanks for your explanation. So, I got wrong results !
I have to say I waste 4 days to get this wrong results
But, as Andrea said, it might be better that Yambo stops in such case.
By the way, this problem doesn't detract from Yambo value.
Thank you again for your answer.
Cheers
Sam
*******************************************
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D55128 Mainz
Germany
azadi@unimainz.de
+49/(0)6131/3926844
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D55128 Mainz
Germany
azadi@unimainz.de
+49/(0)6131/3926844

 Posts: 21
 Joined: Fri Apr 15, 2011 11:24 am
 Location: Mainz, Germany
Re: inizialization and databases
Dear Daniele
Some of my Yambo calculations take long time, about 67 days.
But the max run time of the cluster I am using, is 5 days.
Is there any checkpoint restart facility in Yambo ?
I appreciate any idea to solve this problem.
Cheers
Sam
Some of my Yambo calculations take long time, about 67 days.
But the max run time of the cluster I am using, is 5 days.
Is there any checkpoint restart facility in Yambo ?
I appreciate any idea to solve this problem.
Cheers
Sam
*******************************************
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D55128 Mainz
Germany
azadi@unimainz.de
+49/(0)6131/3926844
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D55128 Mainz
Germany
azadi@unimainz.de
+49/(0)6131/3926844
 Daniele Varsano
 Posts: 2097
 Joined: Tue Mar 17, 2009 2:23 pm
 Contact:
Re: inizialization and databases
Dear Sam,
yes there are some possibility to restart calculations,
what kind of calculations are you doing?
You can restart surely the excitonic matrix (Bethe Salpeter) construction, and calculation
of the screening (plasmonpole) for the GW.
Cheers,
Daniele
yes there are some possibility to restart calculations,
what kind of calculations are you doing?
You can restart surely the excitonic matrix (Bethe Salpeter) construction, and calculation
of the screening (plasmonpole) for the GW.
Cheers,
Daniele
Dr. Daniele Varsano
S3CNR Institute of Nanoscience and MaX Center, Italy
MaX  Materials design at the Exascale
http://www.nano.cnr.it
http://www.maxcentre.eu/
S3CNR Institute of Nanoscience and MaX Center, Italy
MaX  Materials design at the Exascale
http://www.nano.cnr.it
http://www.maxcentre.eu/

 Posts: 21
 Joined: Fri Apr 15, 2011 11:24 am
 Location: Mainz, Germany
Re: inizialization and databases
Dear Daniele
Thank you for reply. I am doing GW calculations with plasmonpole approximation (g n p p)
Would you please tell me how can I restart GW calculations ?
Thanks in advance.
Cheers
Sam
Thank you for reply. I am doing GW calculations with plasmonpole approximation (g n p p)
Would you please tell me how can I restart GW calculations ?
Thanks in advance.
Cheers
Sam
*******************************************
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D55128 Mainz
Germany
azadi@unimainz.de
+49/(0)6131/3926844
Sam Azadi
Institute of Physical Chemistry and
Center for Computational Sciences
Johannes Gutenberg University Mainz
Staudinger Weg 9
D55128 Mainz
Germany
azadi@unimainz.de
+49/(0)6131/3926844
 Daniele Varsano
 Posts: 2097
 Joined: Tue Mar 17, 2009 2:23 pm
 Contact:
Re: inizialization and databases
Dear Sam,
I'm not totally sure, but running the same input on the interrupted calculation,
Yambo should recognize it and continue it from where it was interrupted.
Cheers,
Daniele
I'm not totally sure, but running the same input on the interrupted calculation,
Yambo should recognize it and continue it from where it was interrupted.
Cheers,
Daniele
Dr. Daniele Varsano
S3CNR Institute of Nanoscience and MaX Center, Italy
MaX  Materials design at the Exascale
http://www.nano.cnr.it
http://www.maxcentre.eu/
S3CNR Institute of Nanoscience and MaX Center, Italy
MaX  Materials design at the Exascale
http://www.nano.cnr.it
http://www.maxcentre.eu/