[Wien] hf error -monolayer

Brik Hamida hmd.brik at gmail.com
Thu Jun 22 20:02:40 CEST 2023


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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