[Wien] DOS with -hf

Mon Jan 18 11:11:15 CET 2021

 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 advance    Le vendredi 15 janvier 2021 à 17:24:56 UTC+1, Peter Blaha <pblaha at theochem.tuwien.ac.at> 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 <pblaha at theochem.tuwien.ac.at 
> <mailto:pblaha at theochem.tuwien.ac.at>>, 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  0.0000000E+00           4  0.9992300    
>       0.0000000E+00
>      >    0.4996100      0.0000000E+00  0.0000000E+00  0.0000000E+00
>       0.0000000E+00
>      >    0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
>       0.0000000E+00
>      >    0.0000000E+00  0.0000000E+00  0.0000000E+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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