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) *
_______________________________________________
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
