Dear All,
I am trying to do the G0W0 correction on some specific K-points which are not included in the initial uniform k-grid. The calculation is for the fcc Si. Following the instruction given by http://www.yambo-code.org/doc/inputs/ypp_kk.php, the new k-grid including those specific K-points have been generated with the command ypp -k k, and I have obtained the new WAVEfunctions on the new k-grid with a non-scf cal with PWScf. Then run yambo setup with the command yambo -i -V kpt, and have the variable IkXLim set properly. Copy the SAVE/db.pp from the previous not-shifted grid calculation to the new SAVE folder, ready to run the QP correction on the specific K-points with the setup command "yambo -g n -p p -V gp" by selecting the interested k-points at the %QPkrange block. However, when I tried to run with the command "yambo -F yambo.in -J test", I came to the segmentation fault as shown below. I tried to run on different machines, but there is still the same error. Could anyone give me some suggestions to have the problem fixed? Thanks a lot! I could provide the input files later if necessary.
Jianjun Yang
###################
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: litai06.westgrid.ca
Another transport will be used instead, although this may result in
lower performance.
--------------------------------------------------------------------------
__ __ ______ ____ _____
/\ \ /\ \\ _ \ /"\_/`\/\ _`\ /\ __`\
\ `\`\\/"/ \ \L\ \/\ \ \ \L\ \ \ \/\ \
`\ `\ /" \ \ __ \ \ \__\ \ \ _ <" \ \ \ \
`\ \ \ \ \ \/\ \ \ \_/\ \ \ \L\ \ \ \_\ \
\ \_\ \ \_\ \_\ \_\\ \_\ \____/\ \_____\
\/_/ \/_/\/_/\/_/ \/_/\/___/ \/_____/
<---> [01] Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<---> [02.04] K-grid lattice
<---> [02.05] Energies [ev] & Occupations
<---> [03] Transferred momenta grid
<---> [04] Bare local and non-local Exchange-Correlation
<---> [FFT-HF/Rho] Mesh size: 9 9 9
<---> [WF-HF/Rho loader] Wfs (re)loading |####################| [100%] --(E) --(X)
<---> EXS | | [000%] --(E) --(X)[litai06:13892] *** Process received signal ***
[litai06:13892] Signal: Segmentation fault (11)
[litai06:13892] Signal code: Address not mapped (1)
[litai06:13892] Failing at address: 0x350
[litai06:13892] [ 0] /lib64/libpthread.so.0 [0x2ace49b04b70]
[litai06:13892] [ 1] yambo(xco_hartree_fock_+0xe7a) [0x44dfba]
[litai06:13892] [ 2] yambo(xco_driver_+0x4d8) [0x44c188]
[litai06:13892] [ 3] yambo(yambo_driver_+0x28c) [0x41a33c]
[litai06:13892] [ 4] yambo(main+0xd06) [0x418b16]
[litai06:13892] [ 5] /lib64/libc.so.6(__libc_start_main+0xf4) [0x2ace49d2e9b4]
[litai06:13892] [ 6] yambo [0x417d59]
[litai06:13892] *** End of error message ***
Segmentation fault
segmentation fault for G0W0
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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segmentation fault for G0W0
Jianjun Yang
Department of Physics and Engineering Phyiscs
University of Saskatchewan, Canada
Department of Physics and Engineering Phyiscs
University of Saskatchewan, Canada
- andrea marini
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Re: segmentation fault for G0W0
As far as I can see from your post it seems like you are following the correct procedure. Therefore I cannot really judge if it is a Yambo or a user problem. Please post all relevant input files and I will try to run the GPL version of the code and reproduce your error.JianjunYang wrote:Dear All,
Could anyone give me some suggestions to have the problem fixed? Thanks a lot! I could provide the input files later if necessary.
Thanks
Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
Istituto di Struttura della Materia, CNR, (Italy)
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- Posts: 6
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Re: segmentation fault for G0W0
Dear Andrea,
This is a very small cal on bulk Si. I am very eager to learn how to successfuly run the QP correction on the bandstructure.
Here attached the relevant input and/or output files.
Thank you very much!
Jianjun
This is a very small cal on bulk Si. I am very eager to learn how to successfuly run the QP correction on the bandstructure.
Here attached the relevant input and/or output files.
Thank you very much!
Jianjun
andrea marini wrote:As far as I can see from your post it seems like you are following the correct procedure. Therefore I cannot really judge if it is a Yambo or a user problem. Please post all relevant input files and I will try to run the GPL version of the code and reproduce your error.JianjunYang wrote:Dear All,
Could anyone give me some suggestions to have the problem fixed? Thanks a lot! I could provide the input files later if necessary.
Thanks
Andrea
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Jianjun Yang
Department of Physics and Engineering Phyiscs
University of Saskatchewan, Canada
Department of Physics and Engineering Phyiscs
University of Saskatchewan, Canada
- andrea marini
- Posts: 325
- Joined: Mon Mar 16, 2009 4:27 pm
- Contact:
Re: segmentation fault for G0W0
Dear JianjunYang,
I redid the calculation as you did with only a minor change. In the ypp I used
This is beacuse otherwise PWscf assumes the input is in 2pi/a. If you want to use rlu instead of iku you can try to run PW with "crystal" in the line of the input caontaining the "K_LATTICE" string.
In this way I did not get anyu seg-fault.
Andrea
I redid the calculation as you did with only a minor change. In the ypp I used
Code: Select all
cooOut= "iku" # Points coordinates (out) cc/rlu/iku/alat
In this way I did not get anyu seg-fault.
Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
Istituto di Struttura della Materia, CNR, (Italy)
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- Posts: 6
- Joined: Wed May 02, 2012 12:05 am
Re: segmentation fault for G0W0
Dear Andrea,
Thank you so much for the help. It does work now.
One more question here. In principle, I could get the G0W0 correction on the entire bandstructure provided all necessary K-points are given in ypp file. Is there any other better way to have the job done?
Thanks again,
Jianjun
Thank you so much for the help. It does work now.
One more question here. In principle, I could get the G0W0 correction on the entire bandstructure provided all necessary K-points are given in ypp file. Is there any other better way to have the job done?
Thanks again,
Jianjun
andrea marini wrote:Dear JianjunYang,
I redid the calculation as you did with only a minor change. In the ypp I used
This is beacuse otherwise PWscf assumes the input is in 2pi/a. If you want to use rlu instead of iku you can try to run PW with "crystal" in the line of the input caontaining the "K_LATTICE" string.Code: Select all
cooOut= "iku" # Points coordinates (out) cc/rlu/iku/alat
In this way I did not get anyu seg-fault.
Andrea
Jianjun Yang
Department of Physics and Engineering Phyiscs
University of Saskatchewan, Canada
Department of Physics and Engineering Phyiscs
University of Saskatchewan, Canada
- andrea marini
- Posts: 325
- Joined: Mon Mar 16, 2009 4:27 pm
- Contact:
Re: segmentation fault for G0W0
You're welcomeJianjunYang wrote:Dear Andrea,
Thank you so much for the help. It does work now.
Yes. By calculating the corrections on a few points and then interpolating. This will be possible shortly using the interface between Yambo and Wannier90 that will be released in the near future.One more question here. In principle, I could get the G0W0 correction on the entire bandstructure provided all necessary K-points are given in ypp file. Is there any other better way to have the job done?
Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
Istituto di Struttura della Materia, CNR, (Italy)
-
- Posts: 6
- Joined: Wed May 02, 2012 12:05 am
Re: segmentation fault for G0W0
Dear Andrea,
Thanks again. I will keep an eye on the released date of this interface.
Jianjun
[/quote]
Yes. By calculating the corrections on a few points and then interpolating. This will be possible shortly using the interface between Yambo and Wannier90 that will be released in the near future.
Andrea[/quote]
Thanks again. I will keep an eye on the released date of this interface.
Jianjun
[/quote]
Yes. By calculating the corrections on a few points and then interpolating. This will be possible shortly using the interface between Yambo and Wannier90 that will be released in the near future.
Andrea[/quote]
Jianjun Yang
Department of Physics and Engineering Phyiscs
University of Saskatchewan, Canada
Department of Physics and Engineering Phyiscs
University of Saskatchewan, Canada