[Wien] DOS with -hf

2021-01-14 Thread Serhat Ayık 
Dear Wien2k users,
In DOS calculation with -hf flag,

I do this steps

x lapw2 -qtl -hf
 LAPW2 END
9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w

x tetra -hf
 qtl-reading error  0.000E+00   4  0.9992300  0.000E+00
  0.4996100  0.000E+00  0.000E+00  0.000E+00  0.000E+00
  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
  0.000E+00  0.000E+00  0.000E+00 BAND8311 K=
 23
 ISORT=   2
error reading qtl-file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w

Is there any problem "error reading qtl- file" message?
If there is a problem, please let me know how I solve this problem?

Respects
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Re: [Wien] DOS with -hf

2021-01-14 Thread Peter Blaha 

Two tips:

Did you do a bandstructure before the DOS ??  Then the vectorhf file may 
not be on a terahedral mesh.
Also make sure that you did not change the k-mesh for HF calculations in 
the trivial way only (just x kgen) but follow the UG suggestions.


It looks as if the qtl file has the qtls on a different kmesh !!

Then view case.qtl. Does it look as it should ???
Do you really have 8311 bands ???  I doubt.
How many k-points do you have  ?
Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do 
you have ?



Am 14.01.2021 um 11:13 schrieb Serhat Ayık:

Dear Wien2k users,
In DOS calculation with -hf flag,

I do this steps

x lapw2 -qtl -hf
  LAPW2 END
9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w

x tetra -hf
  qtl-reading error  0.000E+00           4  0.9992300      0.000E+00
   0.4996100      0.000E+00  0.000E+00  0.000E+00  0.000E+00
   0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
   0.000E+00  0.000E+00  0.000E+00 BAND        8311 K=   
    23

  ISORT=           2
error reading qtl-file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w

Is there any problem "error reading qtl- file" message?
If there is a problem, please let me know how I solve this problem?

Respects

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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] DOS with -hf

2021-01-14 Thread Serhat Ayık 
In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. After
this calculation I did a Bandstructure before DOS. There is no error and
problem in Bandstructure.
In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in DOS
calculation for denser k-mesh.
How can I solve this problem?
What are UG suggestions? and page number?

Peter Blaha , 14 Oca 2021 Per, 22:37
tarihinde şunu yazdı:

> Two tips:
>
> Did you do a bandstructure before the DOS ??  Then the vectorhf file may
> not be on a terahedral mesh.
> Also make sure that you did not change the k-mesh for HF calculations in
> the trivial way only (just x kgen) but follow the UG suggestions.
>
> It looks as if the qtl file has the qtls on a different kmesh !!
>
> Then view case.qtl. Does it look as it should ???
> Do you really have 8311 bands ???  I doubt.
> How many k-points do you have  ?
> Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do
> you have ?
>
>
> Am 14.01.2021 um 11:13 schrieb Serhat Ayık:
> > Dear Wien2k users,
> > In DOS calculation with -hf flag,
> >
> > I do this steps
> >
> > x lapw2 -qtl -hf
> >   LAPW2 END
> > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
> >
> > x tetra -hf
> >   qtl-reading error  0.000E+00   4  0.9992300
>  0.000E+00
> >0.4996100  0.000E+00  0.000E+00  0.000E+00
>  0.000E+00
> >0.000E+00  0.000E+00  0.000E+00  0.000E+00
>  0.000E+00
> >0.000E+00  0.000E+00  0.000E+00 BAND8311 K=
> > 23
> >   ISORT=   2
> > error reading qtl-file
> > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
> >
> > Is there any problem "error reading qtl- file" message?
> > If there is a problem, please let me know how I solve this problem?
> >
> > Respects
> >
> > ___
> > 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
> >
>
> --
> --
> 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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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>
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Re: [Wien] DOS with -hf

2021-01-15 Thread Peter Blaha 

For hybrid-DFT calculations you cannot run a plain  x kgen

Since you never tell us everything you did  (did you run lapw1 and hf 
after running kgen ??), it is not so clear how to solve your problem.


In principle you should havesavedthe calculation before doing 
band structure. If so, just execute   restore_lapw

Then I would run one scf cycle:
run_lapw -hf
x lapw2 -hf -qtl
x tetra -hf

If you want to calculate the DOS with a different (finer) k-mesh, you 
cannot just run   x kgen, but follow the procedure in the UG 
(usersguide) using   run_kgenhf -newklist  and at least one iteration.


You should be able to find this in the UG even without knowing the page 
number. TIPP:  Use search in the pdf file viewer.



Am 14.01.2021 um 21:53 schrieb Serhat Ayık:
In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. 
After this calculation I did a Bandstructure before DOS. There is no 
error and problem in Bandstructure.
In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in 
DOS calculation for denser k-mesh.

How can I solve this problem?
What are UG suggestions? and page number?

Peter Blaha >, 14 Oca 2021 Per, 22:37 tarihinde 
şunu yazdı:


Two tips:

Did you do a bandstructure before the DOS ??  Then the vectorhf file
may
not be on a terahedral mesh.
Also make sure that you did not change the k-mesh for HF
calculations in
the trivial way only (just x kgen) but follow the UG suggestions.

It looks as if the qtl file has the qtls on a different kmesh !!

Then view case.qtl. Does it look as it should ???
Do you really have 8311 bands ???  I doubt.
How many k-points do you have  ?
Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do
you have ?


Am 14.01.2021 um 11:13 schrieb Serhat Ayık:
 > Dear Wien2k users,
 > In DOS calculation with -hf flag,
 >
 > I do this steps
 >
 > x lapw2 -qtl -hf
 >   LAPW2 END
 > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
 >
 > x tetra -hf
 >   qtl-reading error  0.000E+00           4  0.9992300
  0.000E+00

 >    0.4996100      0.000E+00  0.000E+00  0.000E+00
  0.000E+00
 >    0.000E+00  0.000E+00  0.000E+00  0.000E+00
  0.000E+00
 >    0.000E+00  0.000E+00  0.000E+00 BAND        8311 K=
 >     23
 >   ISORT=           2
 > error reading qtl-file
 > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
 >
 > Is there any problem "error reading qtl- file" message?
 > If there is a problem, please let me know how I solve this problem?
 >
 > Respects
 >
 > ___
 > 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

 >

-- 
--

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.at
    WIEN2k: http://www.wien2k.at

WWW: http://www.imc.tuwien.ac.at 
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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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Re: [Wien] DOS with -hf

2021-01-16 Thread Serhat Ayık 
Dear Blaha,

" restore_lapw
Then I would run one scf cycle:
run_lapw -hf
x lapw2 -hf -qtl
x tetra -hf" steps worked.

  Thank you very much.

Peter Blaha , 15 Oca 2021 Cum, 19:24
tarihinde şunu yazdı:

> For hybrid-DFT calculations you cannot run a plain  x kgen
>
> Since you never tell us everything you did  (did you run lapw1 and hf
> after running kgen ??), it is not so clear how to solve your problem.
>
> In principle you should havesavedthe calculation before doing
> band structure. If so, just execute   restore_lapw
> Then I would run one scf cycle:
> run_lapw -hf
> x lapw2 -hf -qtl
> x tetra -hf
>
> If you want to calculate the DOS with a different (finer) k-mesh, you
> cannot just run   x kgen, but follow the procedure in the UG
> (usersguide) using   run_kgenhf -newklist  and at least one iteration.
>
> You should be able to find this in the UG even without knowing the page
> number. TIPP:  Use search in the pdf file viewer.
>
>
> Am 14.01.2021 um 21:53 schrieb Serhat Ayık:
> > In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF.
> > After this calculation I did a Bandstructure before DOS. There is no
> > error and problem in Bandstructure.
> > In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in
> > DOS calculation for denser k-mesh.
> > How can I solve this problem?
> > What are UG suggestions? and page number?
> >
> > Peter Blaha  > >, 14 Oca 2021 Per, 22:37
> tarihinde
> > şunu yazdı:
> >
> > Two tips:
> >
> > Did you do a bandstructure before the DOS ??  Then the vectorhf file
> > may
> > not be on a terahedral mesh.
> > Also make sure that you did not change the k-mesh for HF
> > calculations in
> > the trivial way only (just x kgen) but follow the UG suggestions.
> >
> > It looks as if the qtl file has the qtls on a different kmesh !!
> >
> > Then view case.qtl. Does it look as it should ???
> > Do you really have 8311 bands ???  I doubt.
> > How many k-points do you have  ?
> > Compare this with your qtl file. (For BAND 1 how many "atom 1" lines
> do
> > you have ?
> >
> >
> > Am 14.01.2021 um 11:13 schrieb Serhat Ayık:
> >  > Dear Wien2k users,
> >  > In DOS calculation with -hf flag,
> >  >
> >  > I do this steps
> >  >
> >  > x lapw2 -qtl -hf
> >  >   LAPW2 END
> >  > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
> >  >
> >  > x tetra -hf
> >  >   qtl-reading error  0.000E+00   4  0.9992300
> >   0.000E+00
> >  >0.4996100  0.000E+00  0.000E+00  0.000E+00
> >   0.000E+00
> >  >0.000E+00  0.000E+00  0.000E+00  0.000E+00
> >   0.000E+00
> >  >0.000E+00  0.000E+00  0.000E+00 BAND8311 K=
> >  > 23
> >  >   ISORT=   2
> >  > error reading qtl-file
> >  > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
> >  >
> >  > Is there any problem "error reading qtl- file" message?
> >  > If there is a problem, please let me know how I solve this
> problem?
> >  >
> >  > Respects
> >  >
> >  > ___
> >  > 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
> > <
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >  >
> >
> > --
> >
>  --
> > 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.at
> > WIEN2k: http://www.wien2k.at
> > 
> > WWW: http://www.imc.tuwien.ac.at 
> >
>  -
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at  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
> > <
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
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Re: [Wien] DOS with -hf

2021-01-18 Thread djamel slamnia 
 I need help to plot band structure with HF According to UG :1. Creat klist 
band2. Execut run_bandplothf_lapw but in this step They comment (but tout still 
need a filé .machines) ??? How come ? 3. Creat case.insp4. x spaghetti -hf
I need correct steps plz.         And thanks in advanceLe vendredi 15 
janvier 2021 à 17:24:56 UTC+1, Peter Blaha  a 
écrit :  
 
 For hybrid-DFT calculations you cannot run a plain  x kgen

Since you never tell us everything you did  (did you run lapw1 and hf 
after running kgen ??), it is not so clear how to solve your problem.

In principle you should have    saved    the calculation before doing 
band structure. If so, just execute  restore_lapw
Then I would run one scf cycle:
run_lapw -hf
x lapw2 -hf -qtl
x tetra -hf

If you want to calculate the DOS with a different (finer) k-mesh, you 
cannot just run  x kgen, but follow the procedure in the UG 
(usersguide) using  run_kgenhf -newklist  and at least one iteration.

You should be able to find this in the UG even without knowing the page 
number. TIPP:  Use search in the pdf file viewer.


Am 14.01.2021 um 21:53 schrieb Serhat Ayık:
> In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. 
> After this calculation I did a Bandstructure before DOS. There is no 
> error and problem in Bandstructure.
> In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in 
> DOS calculation for denser k-mesh.
> How can I solve this problem?
> What are UG suggestions? and page number?
> 
> Peter Blaha  >, 14 Oca 2021 Per, 22:37 tarihinde 
> şunu yazdı:
> 
>    Two tips:
> 
>    Did you do a bandstructure before the DOS ??  Then the vectorhf file
>    may
>    not be on a terahedral mesh.
>    Also make sure that you did not change the k-mesh for HF
>    calculations in
>    the trivial way only (just x kgen) but follow the UG suggestions.
> 
>    It looks as if the qtl file has the qtls on a different kmesh !!
> 
>    Then view case.qtl. Does it look as it should ???
>    Do you really have 8311 bands ???  I doubt.
>    How many k-points do you have  ?
>    Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do
>    you have ?
> 
> 
>    Am 14.01.2021 um 11:13 schrieb Serhat Ayık:
>      > Dear Wien2k users,
>      > In DOS calculation with -hf flag,
>      >
>      > I do this steps
>      >
>      > x lapw2 -qtl -hf
>      >   LAPW2 END
>      > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
>      >
>      > x tetra -hf
>      >   qtl-reading error  0.000E+00           4  0.9992300    
>       0.000E+00
>      >    0.4996100      0.000E+00  0.000E+00  0.000E+00
>       0.000E+00
>      >    0.000E+00  0.000E+00  0.000E+00  0.000E+00
>       0.000E+00
>      >    0.000E+00  0.000E+00  0.000E+00 BAND        8311 K=
>      >     23
>      >   ISORT=           2
>      > error reading qtl-file
>      > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
>      >
>      > Is there any problem "error reading qtl- file" message?
>      > If there is a problem, please let me know how I solve this problem?
>      >
>      > Respects
>      >
>      > ___
>      > 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
>    
>      >
> 
>    -- 
>    --
>    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.at
>        WIEN2k: http://www.wien2k.at
>    
>    WWW: http://www.imc.tuwien.ac.at 
>    -
>    ___
>    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
>    
> 
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
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> 

-- 
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Re: [Wien] DOS with -hf

2021-01-18 Thread Peter Blaha 

The steps are correct.

The comment in the UG just says, that you can also use   -p  (for 
parallelization), but for this you would need a   .machines  file.

If you don't want parallelization, forget about .machines.

Am 18.01.2021 um 11:11 schrieb djamel slamnia:

I need help to plot band structure with HF
According to UG :
1. Creat klist band
2. Execut run_bandplothf_lapw but in this step They comment (but tout 
still need a filé .machines) ??? How come ?

3. Creat case.insp
4. x spaghetti -hf

I need correct steps plz.         And thanks in advance
Le vendredi 15 janvier 2021 à 17:24:56 UTC+1, Peter Blaha 
 a écrit :



For hybrid-DFT calculations you cannot run a plain  x kgen

Since you never tell us everything you did  (did you run lapw1 and hf
after running kgen ??), it is not so clear how to solve your problem.

In principle you should have    saved    the calculation before doing
band structure. If so, just execute  restore_lapw
Then I would run one scf cycle:
run_lapw -hf
x lapw2 -hf -qtl
x tetra -hf

If you want to calculate the DOS with a different (finer) k-mesh, you
cannot just run  x kgen, but follow the procedure in the UG
(usersguide) using  run_kgenhf -newklist  and at least one iteration.

You should be able to find this in the UG even without knowing the page
number. TIPP:  Use search in the pdf file viewer.


Am 14.01.2021 um 21:53 schrieb Serhat Ayık:
 > In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF.
 > After this calculation I did a Bandstructure before DOS. There is no
 > error and problem in Bandstructure.
 > In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in
 > DOS calculation for denser k-mesh.
 > How can I solve this problem?
 > What are UG suggestions? and page number?
 >
 > Peter Blaha 
 > >>, 14 Oca 2021 Per, 22:37 tarihinde

 > şunu yazdı:
 >
 >    Two tips:
 >
 >    Did you do a bandstructure before the DOS ??  Then the vectorhf file
 >    may
 >    not be on a terahedral mesh.
 >    Also make sure that you did not change the k-mesh for HF
 >    calculations in
 >    the trivial way only (just x kgen) but follow the UG suggestions.
 >
 >    It looks as if the qtl file has the qtls on a different kmesh !!
 >
 >    Then view case.qtl. Does it look as it should ???
 >    Do you really have 8311 bands ???  I doubt.
 >    How many k-points do you have  ?
 >    Compare this with your qtl file. (For BAND 1 how many "atom 1" 
lines do

 >    you have ?
 >
 >
 >    Am 14.01.2021 um 11:13 schrieb Serhat Ayık:
 >      > Dear Wien2k users,
 >      > In DOS calculation with -hf flag,
 >      >
 >      > I do this steps
 >      >
 >      > x lapw2 -qtl -hf
 >      >   LAPW2 END
 >      > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
 >      >
 >      > x tetra -hf
 >      >   qtl-reading error  0.000E+00           4  0.9992300
 >       0.000E+00
 >      >    0.4996100      0.000E+00  0.000E+00  0.000E+00
 >       0.000E+00
 >      >    0.000E+00  0.000E+00  0.000E+00  0.000E+00
 >       0.000E+00
 >      >    0.000E+00  0.000E+00  0.000E+00 BAND        8311 K=
 >      >     23
 >      >   ISORT=           2
 >      > error reading qtl-file
 >      > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
 >      >
 >      > Is there any problem "error reading qtl- file" message?
 >      > If there is a problem, please let me know how I solve this 
problem?

 >      >
 >      > Respects
 >      >
 >      > ___
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 >    >

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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.at 

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 >    >
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