[Wien] hf error -monolayer

[Gavin Abo]

In your post at [1], I don't see it labeled as your case.dayfile, but I 
believe that is what it is.  There I see lapw0, lapw1, lapw2, lcore, hf  
-mode1 -redklist, and

error: command   /home/hmd/wien18/hf hf.def   failed

The wien18 in the path.  Does that mean you are using either WIEN2k 18.1 
or 18.2?

As you know from the WIEN2k updates page [2], there have been bug fixes 
and improvements made to WIEN2k.  For example, changes in source code 
have been made to lapw0 corresponding to SRC_lapw0 and to hf (SRC_hf and 
run_kgenhf_lapw).

Have you tried the calculation using the latest WIEN2k version to check 
that the problem is not just caused by a bug in the old version?

Also, I don't recall if you posted about your standard output for the 
calculation.  As sometimes error messages are printed in the standard 
output.  If using a terminal, the standard output is displayed there.  
In w2web, I think there was a link that had to be clicked on to view it 
but I don't recall the name of the link. If using a computer system with 
a job scheduler, the error messages are often times written to a 
standard error log.

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22594.html
[2] http://susi.theochem.tuwien.ac.at/reg_user/updates/

Kind Regards,

Gavin
WIEN2k user

On 6/22/2023 12:02 PM, Brik Hamida wrote:
> Dears,
>
> *1) All files you indicated are already generated.:* case.klist_fbz, 
> case.klist_ibz, case.kgen_ibz and case.outputkgenhf
> *
> *
> *2) For the number of 'nbands' : I set nband_occ +1.*
> For my case , I set : 14   ( I also tried with 16 or 17 , the error 
> still).
>       Insulator, EF-inconsistency corrected
> :GAP (global)   :  0.157470 Ry =     2.142 eV (accurate value if proper k-mesh)
>           Bandranges (emin - emax) and occupancy:
> :BAN00003:   3   -2.835841   -2.824643  2.00000000
> :BAN00004:   4   -2.833211   -2.824643  2.00000000
> :BAN00005:   5   -1.280319   -1.145577  2.00000000
> :BAN00006:   6   -1.185292   -1.129622  2.00000000
> :BAN00007:   7   -0.668293   -0.611429  2.00000000
> :BAN00008:   8   -0.605711   -0.438976  2.00000000
> :BAN00009:   9   -0.544477   -0.438976  2.00000000
> :BAN00010:  10   -0.482979   -0.376093  2.00000000
> :BAN00011:  11   -0.459595   -0.359116  2.00000000
> :BAN00012:  12   -0.367030   -0.320697  2.00000000
> :BAN00013:  13   -0.299789   -0.246051  2.00000000
> :BAN00014:  14   -0.088581   -0.045169  0.00000000
> :BAN00015:  15   -0.075909   -0.042077  0.00000000
> :BAN00016:  16   -0.034931    0.036604  0.00000000
> :BAN00017:  17   -0.028040    0.089279  0.00000000
> :BAN00018:  18    0.148386    0.303402  0.00000000
>          Energy to separate low and high energystates:   -0.71829
>
> :NOE  : NUMBER OF ELECTRONS          =  26.000
>
> :FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2460508540
> :GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
>
> *3) For case.inhf  is the following : ( I also tried with alpha equal 
> to 0.2  and increase gmax but error still)
> *
> *
> *
> 0.25         alpha
> T            screened (T) or unscreened (F)
> 0.165        lambda
> 14          nband
> 6            gmax
> 3            lmaxe
> 3            lmaxv
> 1d-3         tolu
> *
> *
> *
> *
> *4)  the content of   hf.error  :  error in hf (only this message is 
> written in hf.error file) *
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