[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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