p2y error with large k
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- Posts: 26
- Joined: Thu Apr 18, 2013 4:50 pm
p2y error with large k
Dear all,
I got an error from p2y:
" <---> P(W) 2 Y(ambo) Ver. 5.0
<---> DBs path set to .
<---> Index file set to data-file.xml
<04s> Header/K-points/Energies...done
<19s> Cell data...done
<24s> Atomic data...done
<24s> Symmetries...[SI no]......[-I no]...[TR yes]
<24s> XC functional...Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
<24s> K-points mesh...done
<24s> RL vectors...done
<29s> IGK arrays...done
<31s> Energies...
[ERROR] STOP signal received while in :
[ERROR]Error in qexml_read_bands IOTK error ierr: 1
"
The error shown only if lager k used, such as 20x20x20, in pwscf calculation. I have tested two smaller k 16x16x16 and 12x12x12, p2y works fine.
Is it the limitation of the IOTK lib of the pwscf or the limitation of the p2y itself?
Thank you,
arlonne
I got an error from p2y:
" <---> P(W) 2 Y(ambo) Ver. 5.0
<---> DBs path set to .
<---> Index file set to data-file.xml
<04s> Header/K-points/Energies...done
<19s> Cell data...done
<24s> Atomic data...done
<24s> Symmetries...[SI no]......[-I no]...[TR yes]
<24s> XC functional...Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
<24s> K-points mesh...done
<24s> RL vectors...done
<29s> IGK arrays...done
<31s> Energies...
[ERROR] STOP signal received while in :
[ERROR]Error in qexml_read_bands IOTK error ierr: 1
"
The error shown only if lager k used, such as 20x20x20, in pwscf calculation. I have tested two smaller k 16x16x16 and 12x12x12, p2y works fine.
Is it the limitation of the IOTK lib of the pwscf or the limitation of the p2y itself?
Thank you,
arlonne
arlonne
Department of Physics and Astronomy
Northwestern University, IL 60208
Department of Physics and Astronomy
Northwestern University, IL 60208
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: p2y error with large k
Dear Arlonne,
can you post the qe input file? We need to reproduce the error in order to spot the problem.
Thanks,
Daniele
can you post the qe input file? We need to reproduce the error in order to spot the problem.
Thanks,
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: 26
- Joined: Thu Apr 18, 2013 4:50 pm
Re: p2y error with large k
This could be nice. Thank you.
The NCPP can be found here:
H: http://www.quantum-espresso.org/wp-cont ... mt_fhi.UPF
C: http://www.quantum-espresso.org/wp-cont ... mt_fhi.UPF
N: http://www.quantum-espresso.org/wp-cont ... mt_fhi.UPF
I: http://www.quantum-espresso.org/wp-cont ... mt_fhi.UPF
Best,
arlonne
The NCPP can be found here:
H: http://www.quantum-espresso.org/wp-cont ... mt_fhi.UPF
C: http://www.quantum-espresso.org/wp-cont ... mt_fhi.UPF
N: http://www.quantum-espresso.org/wp-cont ... mt_fhi.UPF
I: http://www.quantum-espresso.org/wp-cont ... mt_fhi.UPF
Best,
arlonne
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arlonne
Department of Physics and Astronomy
Northwestern University, IL 60208
Department of Physics and Astronomy
Northwestern University, IL 60208
- Davide Sangalli
- Posts: 614
- Joined: Tue May 29, 2012 4:49 pm
- Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
- Contact:
Re: p2y error with large k
Dear Arlonne,
why do you use the flag "nosym=.TRUE. " ?
In this case you should convert your database with p2y -n
However pay attention that the kpts will be only the ones in the IBZ (see the descriptio of nosym in pwscf documentation).
Best,
Davide
why do you use the flag "nosym=.TRUE. " ?
In this case you should convert your database with p2y -n
However pay attention that the kpts will be only the ones in the IBZ (see the descriptio of nosym in pwscf documentation).
Best,
Davide
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
-
- Posts: 26
- Joined: Thu Apr 18, 2013 4:50 pm
Re: p2y error with large k
1) p2y -n is not work. The same error.why do you use the flag "nosym=.TRUE. " ?
In this case you should convert your database with p2y -n
However pay attention that the kpts will be only the ones in the IBZ (see the descriptio of nosym in pwscf documentation).
2) This error is not related to nosym. Because the same error occurred when "nosym=.false."
Best,
arlonne
arlonne
Department of Physics and Astronomy
Northwestern University, IL 60208
Department of Physics and Astronomy
Northwestern University, IL 60208
- Davide Sangalli
- Posts: 614
- Joined: Tue May 29, 2012 4:49 pm
- Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
- Contact:
Re: p2y error with large k
Ok.
Which version of pwscf are you using ?
Also are you pointing to the iotk from the same version of pwscf or another?
Best,
Davide
Which version of pwscf are you using ?
Also are you pointing to the iotk from the same version of pwscf or another?
Best,
Davide
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
- Davide Sangalli
- Posts: 614
- Joined: Tue May 29, 2012 4:49 pm
- Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
- Contact:
Re: p2y error with large k
Dear arlonne,
I think I've been able to reproduce the error, or at least a related one.
It seems there is a problem in the iotk function "iotk_free_unit" of the iotk library.
As a workaround you can try to open the file: interfaces/p2y/qexml_v4.0.F
At line 2653 (you should be inside the SUBROUTINE qexml_read_bands) you should see the call:
CALL iotk_free_unit( iunaux )
Immidiately after try to insert the line:
iunaux = 99999
and recompile p2y
Does this solve the problem ?
Meanwhile I'll contact the io-tk developers.
Best regards,
Davide
I think I've been able to reproduce the error, or at least a related one.
It seems there is a problem in the iotk function "iotk_free_unit" of the iotk library.
As a workaround you can try to open the file: interfaces/p2y/qexml_v4.0.F
At line 2653 (you should be inside the SUBROUTINE qexml_read_bands) you should see the call:
CALL iotk_free_unit( iunaux )
Immidiately after try to insert the line:
iunaux = 99999
and recompile p2y
Does this solve the problem ?
Meanwhile I'll contact the io-tk developers.
Best regards,
Davide
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
- Conor Hogan
- Posts: 111
- Joined: Tue Mar 17, 2009 12:17 pm
- Contact:
Re: p2y error with large k
Arlonne,
Just to warn you in advance that, well, the current version of yambo was not designed to work well with many thousands of k-points...
What kind of calculation do you want to do, that you need so many k-points?
For instance, if you just want to calculate the dielectric function at RPA level with many many k-points you would be better using the epsilon routine of pwscf.
In the meantime, if you find yambo runs very very slowly, you might consider to not split the SAVE directory into separate wfc files, and also perhaps to not use netcdf. I found this helped when I did some similar tests some years ago. You might also think of using less k-points for the wavefunctions and interpolate over the energies on a random grid,
see: http://www.yambo-code.org/input_file/ypp/ypp_rim.php
Conor
Just to warn you in advance that, well, the current version of yambo was not designed to work well with many thousands of k-points...
What kind of calculation do you want to do, that you need so many k-points?
For instance, if you just want to calculate the dielectric function at RPA level with many many k-points you would be better using the epsilon routine of pwscf.
In the meantime, if you find yambo runs very very slowly, you might consider to not split the SAVE directory into separate wfc files, and also perhaps to not use netcdf. I found this helped when I did some similar tests some years ago. You might also think of using less k-points for the wavefunctions and interpolate over the energies on a random grid,
see: http://www.yambo-code.org/input_file/ypp/ypp_rim.php
Conor
Dr. Conor Hogan
CNR-ISM, via Fosso del Cavaliere, 00133 Roma, Italy;
Department of Physics and European Theoretical Spectroscopy Facility (ETSF),
University of Rome "Tor Vergata".
CNR-ISM, via Fosso del Cavaliere, 00133 Roma, Italy;
Department of Physics and European Theoretical Spectroscopy Facility (ETSF),
University of Rome "Tor Vergata".
-
- Posts: 26
- Joined: Thu Apr 18, 2013 4:50 pm
Re: p2y error with large k
Dear Conor,
Best,
arlonne
I don't want to use such many k, because I found the dielectric function is highly depended on k.Just to warn you in advance that, well, the current version of yambo was not designed to work well with many thousands of k-points...
What kind of calculation do you want to do, that you need so many k-points?
Nice suggestion! I will try. But it seems that the non collinear spin calculation is not implemented in the epsilon.For instance, if you just want to calculate the dielectric function at RPA level with many many k-points you would be better using the epsilon routine of pwscf.
I have already used RIM to correct the RPA spectrum, but I don't know 2000 random k is enough or not. So I try 4000 random k, the same error ( just as I use 20x20x20 kpoints) is shown by typing p2y -w. Thanks to Davide, this problem was solved.In the meantime, if you find yambo runs very very slowly, you might consider to not split the SAVE directory into separate wfc files, and also perhaps to not use netcdf. I found this helped when I did some similar tests some years ago. You might also think of using less k-points for the wavefunctions and interpolate over the energies on a random grid,
see: http://www.yambo-code.org/input_file/ypp/ypp_rim.php
Best,
arlonne
arlonne
Department of Physics and Astronomy
Northwestern University, IL 60208
Department of Physics and Astronomy
Northwestern University, IL 60208
-
- Posts: 26
- Joined: Thu Apr 18, 2013 4:50 pm
Re: p2y error with large k
Dear Davide,
Best,
arlonne
Thank you very much. This problem is solved. Besides, do the same thing to the subroutine qexml_read_wfc to avoid the similar error in reading wave function.As a workaround you can try to open the file: interfaces/p2y/qexml_v4.0.F
At line 2653 (you should be inside the SUBROUTINE qexml_read_bands) you should see the call:
CALL iotk_free_unit( iunaux )
Immidiately after try to insert the line:
iunaux = 99999
and recompile p2y
Does this solve the problem ?
Meanwhile I'll contact the io-tk developers.
Best,
arlonne
arlonne
Department of Physics and Astronomy
Northwestern University, IL 60208
Department of Physics and Astronomy
Northwestern University, IL 60208