Re: [Wien] problems with parallel version of run_bandplothf_lapw
I now have a run_lapw.patch and runsp_lapw.patch at [1] that I think
utilizes the changes described below. Is there any other run script
that should also have the corresponding change (e.g., runsp_c_lapw,
runafm_lapw, runfsm_lapw, ...)?
[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
Thanks,
Gavin
WIEN2k user
On 6/8/2022 12:40 AM, Peter Blaha wrote:
Hi,
I'm NOT aware of a particular problem with run_bandplothf_lapw in
parallel mode.
However, I know a severe problem of run_bandplothf due to
non-selfconsistency and a wrong case.vsp_old file.
The problem is that run_bandplothf does NOT give the same
eigenvalues as obtained in the last scf iteration (unless you are
perfectly converged).
The problem comes actually from run_lapw (or runsp_lapw), where the
cp case.vsp case.vsp_old
is placed at the end of the scf cycle. It should, however, be placed
just before the lapw0 step.
The corresponding lines in run_lapw look like:
...
lapw0:
# insert the following 4 lines:
foreach i (vsp vns)
if (-e $file.$i ) \
cp $file.$i $file.${i}_old #save last cycle
end
scf1:
#foreach i (clmsum vsp vns vrespsum tausum)
foreach i (clmsum vrespsum tausum)
if (-e $file.$i ) \
cp $file.$i $file.${i}_old #save last cycle
end
...
Am 07.06.2022 um 17:11 schrieb Mikhail Nestoklon via Wien:
Dear wien2k community,
I have strange problem with results of YSPBE0 calculations with
spinorbit (WIEN2k 21.1).
After lapw cycle (run_lapw -p -so -hf -redklist) I save the
calculations and run ‘run_bandplothf_lapw -p -redklist -so’.
I expect the energies to be in case.energyhfso file, but this file is
corrupted.
For my calculations, the klist_band has ~200 k points and it is split in 4 files with ~50 k points each. The resulting case.energyhfso_1, case.energyhfso_2, case.energyhfso_3, case.energyhfso_4
files contain the same k points which may be found in klist_band_?
files, but the case.energyhfso file contains only first 29 k points
from each of them. In addition, they have the same enumeration as
in klist_band_? files and not in case.klist_band (i.e., after 29th k
it is 1st again and so on). With case.energyhf the numbering of k
points is correct: it is consistent with the main case.klist_band file.
Is there something wrong with run_bandplothf_lapw or I am misusing it?
Thank you in advance.
Sincerely yours,
Mikhail Nestoklon
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Re: [Wien] problems with parallel version of run_bandplothf_lapw
08.06.2022 15:16, Mikhail Nestoklon via Wien wrote: For klist_band I used xcrysden and chose the special points. What can be wrong with this file? Note that the problem occurs only after lapwso stage. P.S. The file is in attachment. Looks fine to me Yes, it's good. Среда, 8 июня 2022, 13:42 +03:00 от Lyudmila Dobysheva via Wien : 07.06.2022 19:11, Mikhail Nestoklon via Wien wrote: > After lapw cycle (run_lapw -p -so -hf -redklist) I save the calculations > and run ‘run_bandplothf_lapw -p -redklist -so’. > I expect the energies to be in case.energyhfso file, but this file is > corrupted. I remember that similar strange things happened when the stage "Create case.klist band" had been conducted in a wrong way. How did you make it? Number of k-points is suspicious. Best wishes Lyudmila Dobysheva For my calculations, the klist_band has ~200 k points and it is split in 4 files with ~50 k points each. The resulting case.energyhfso_1, case.energyhfso_2, case.energyhfso_3, case.energyhfso_4 > files contain the same k points which may be found in klist_band_? > files, but the case.energyhfso file contains only first 29 k points from > each of them. In addition, they have the same enumeration as > in klist_band_? files and not in case.klist_band (i.e., after 29th k it > is 1st again and so on). With case.energyhf the numbering of k points is > correct: it is consistent with the main case.klist_band file. > Is there something wrong with run_bandplothf_lapw or I am misusing it? -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] problems with parallel version of run_bandplothf_lapw
For klist_band I used xcrysden and chose the special points. What can be wrong with this file? Note that the problem occurs only after lapwso stage. Sincerely Mikhail P.S. The file is in attachment. Looks fine to me. >Среда, 8 июня 2022, 13:42 +03:00 от Lyudmila Dobysheva via Wien >: > >07.06.2022 19:11, Mikhail Nestoklon via Wien wrote: >> After lapw cycle (run_lapw -p -so -hf -redklist) I save the calculations >> and run ‘run_bandplothf_lapw -p -redklist -so’. >> I expect the energies to be in case.energyhfso file, but this file is >> corrupted. >> For my calculations, the klist_band has ~200 k points and it is split in 4 >> files with ~50 k points each. The resulting case.energyhfso_1, >> case.energyhfso_2, case.energyhfso_3, case.energyhfso_4 >> files contain the same k points which may be found in klist_band_? >> files, but the case.energyhfso file contains only first 29 k points from >> each of them. In addition, they have the same enumeration as >> in klist_band_? files and not in case.klist_band (i.e., after 29th k it >> is 1st again and so on). With case.energyhf the numbering of k points is >> correct: it is consistent with the main case.klist_band file. >> Is there something wrong with run_bandplothf_lapw or I am misusing it? > >I remember that similar strange things happened when the stage "Create >case.klist band" had been conducted in a wrong way. >How did you make it? Number of k-points is suspicious. > >Best wishes >Lyudmila Dobysheva > >-- >http://ftiudm.ru/content/view/25/103/lang,english/ >Institute of Physics and Technology, >Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. >426000 Izhevsk Kirov str. 132 >Russia >--- >Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) >Skype: lyuka18 (office), lyuka17 (home) >E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) >___ >Wien mailing list >Wien@zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >SEARCH the MAILING-LIST at: >http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html PbSe_YSPBE0.klist_band Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] problems with parallel version of run_bandplothf_lapw
07.06.2022 19:11, Mikhail Nestoklon via Wien wrote: After lapw cycle (run_lapw -p -so -hf -redklist) I save the calculations and run ‘run_bandplothf_lapw -p -redklist -so’. I expect the energies to be in case.energyhfso file, but this file is corrupted. For my calculations, the klist_band has ~200 k points and it is split in 4 files with ~50 k points each. The resulting case.energyhfso_1, case.energyhfso_2, case.energyhfso_3, case.energyhfso_4 files contain the same k points which may be found in klist_band_? files, but the case.energyhfso file contains only first 29 k points from each of them. In addition, they have the same enumeration as in klist_band_? files and not in case.klist_band (i.e., after 29th k it is 1st again and so on). With case.energyhf the numbering of k points is correct: it is consistent with the main case.klist_band file. Is there something wrong with run_bandplothf_lapw or I am misusing it? I remember that similar strange things happened when the stage "Create case.klist band" had been conducted in a wrong way. How did you make it? Number of k-points is suspicious. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] problems with parallel version of run_bandplothf_lapw
Hi,
I'm NOT aware of a particular problem with run_bandplothf_lapw in
parallel mode.
However, I know a severe problem of run_bandplothf due to
non-selfconsistency and a wrong case.vsp_old file.
The problem is that run_bandplothf does NOT give the same eigenvalues
as obtained in the last scf iteration (unless you are perfectly converged).
The problem comes actually from run_lapw (or runsp_lapw), where the
cp case.vsp case.vsp_old
is placed at the end of the scf cycle. It should, however, be placed
just before the lapw0 step.
The corresponding lines in run_lapw look like:
...
lapw0:
# insert the following 4 lines:
foreach i (vsp vns)
if (-e $file.$i ) \
cp $file.$i $file.${i}_old #save last cycle
end
scf1:
#foreach i (clmsum vsp vns vrespsum tausum)
foreach i (clmsum vrespsum tausum)
if (-e $file.$i ) \
cp $file.$i $file.${i}_old #save last cycle
end
...
Am 07.06.2022 um 17:11 schrieb Mikhail Nestoklon via Wien:
Dear wien2k community,
I have strange problem with results of YSPBE0 calculations with
spinorbit (WIEN2k 21.1).
After lapw cycle (run_lapw -p -so -hf -redklist) I save the calculations
and run ‘run_bandplothf_lapw -p -redklist -so’.
I expect the energies to be in case.energyhfso file, but this file is
corrupted.
For my calculations, the klist_band has ~200 k points and it is split in 4 files with ~50 k points each. The resulting case.energyhfso_1, case.energyhfso_2, case.energyhfso_3, case.energyhfso_4
files contain the same k points which may be found in klist_band_?
files, but the case.energyhfso file contains only first 29 k points from
each of them. In addition, they have the same enumeration as
in klist_band_? files and not in case.klist_band (i.e., after 29th k it
is 1st again and so on). With case.energyhf the numbering of k points is
correct: it is consistent with the main case.klist_band file.
Is there something wrong with run_bandplothf_lapw or I am misusing it?
Thank you in advance.
Sincerely yours,
Mikhail Nestoklon
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] problems with parallel version of run_bandplothf_lapw
Dear wien2k community, I have strange problem with results of YSPBE0 calculations with spinorbit (WIEN2k 21.1). After lapw cycle (run_lapw -p -so -hf -redklist) I save the calculations and run ‘run_bandplothf_lapw -p -redklist -so’. I expect the energies to be in case.energyhfso file, but this file is corrupted. For my calculations, the klist_band has ~200 k points and it is split in 4 files with ~50 k points each. The resulting case.energyhfso_1, case.energyhfso_2, case.energyhfso_3, case.energyhfso_4 files contain the same k points which may be found in klist_band_? files, but the case.energyhfso file contains only first 29 k points from each of them. In addition, they have the same enumeration as in klist_band_? files and not in case.klist_band (i.e., after 29th k it is 1st again and so on). With case.energyhf the numbering of k points is correct: it is consistent with the main case.klist_band file. Is there something wrong with run_bandplothf_lapw or I am misusing it? Thank you in advance. Sincerely yours, Mikhail Nestoklon ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
