Re: [Wien] oneAPI minimal software requirements

[delamora]

Thank you, it was installed without problem

Pablo


Go to https://www.fftw.org/. You may be able to get a pre-installed version, 
although it may not be optimal.

Yes, you need fftw3 for 21.1. It is not an intel product.

On Wed, Jun 8, 2022 at 1:23 PM delamora 
mailto:delam...@unam.mx>> wrote:
Dear WIEN2k community;

I am trying to compile the 21-1 version with oneAPI
I run;
./check_minimal_software_requirements.sh
and I get
---
/usr/bin/which: no fftw-wisdom in 
(/root/.local/bin:/*/home/Programas/WIEN2k-19.1:.)

FFTW3 libraries:
   No fftw3 libraries could be found in /usr/lib64 or /opt .
   Please install one before proceeding or make sure you know where they are 
installed
---
So it seems that I need "fftw-wisdom" or "ffw3" libraries, but I cannot find it 
in /opt/intel/oneapi/

Is this package needed?
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Re: [Wien] oneAPI minimal software requirements

[Laurence Marks]

Go to https://www.fftw.org/. You may be able to get a pre-installed
version, although it may not be optimal.

Yes, you need fftw3 for 21.1. It is not an intel product.

On Wed, Jun 8, 2022 at 1:23 PM delamora  wrote:

> Dear WIEN2k community;
>
> I am trying to compile the 21-1 version with oneAPI
> I run;
> ./check_minimal_software_requirements.sh
> and I get
> ---
> /usr/bin/which: no fftw-wisdom in
> (/root/.local/bin:/*/home/Programas/WIEN2k-19.1:.)
> 
> FFTW3 libraries:
>No fftw3 libraries could be found in /usr/lib64 or /opt .
>Please install one before proceeding or make sure you know where they
> are installed
> ---
> So it seems that I need "fftw-wisdom" or "ffw3" libraries, but I cannot
> find it in /opt/intel/oneapi/
>
> Is this package needed?
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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[Wien] oneAPI minimal software requirements

[delamora]

Dear WIEN2k community;

I am trying to compile the 21-1 version with oneAPI
I run;
./check_minimal_software_requirements.sh
and I get
---
/usr/bin/which: no fftw-wisdom in 
(/root/.local/bin:/*/home/Programas/WIEN2k-19.1:.)

FFTW3 libraries:
   No fftw3 libraries could be found in /usr/lib64 or /opt .
   Please install one before proceeding or make sure you know where they are 
installed
---
So it seems that I need "fftw-wisdom" or "ffw3" libraries, but I cannot find it 
in /opt/intel/oneapi/

Is this package needed?
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Re: [Wien] problems with parallel version of run_bandplothf_lapw

[Lyudmila Dobysheva via Wien]

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?

--
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Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Russia
---
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Re: [Wien] problems with parallel version of run_bandplothf_lapw

[Mikhail Nestoklon via Wien]

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)
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>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
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Re: [Wien] problems with parallel version of run_bandplothf_lapw

[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)
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Re: [Wien] problems with parallel version of run_bandplothf_lapw

[Peter Blaha]

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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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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