[Wien] nband should be an integer

24h Nhảm kesitinhkhongduyen at gmail.com
Sun Jan 7 11:25:57 CET 2018


Dear all,
I am trying to do a full Hybrid calculation for ZnSe.
1. I calculated pbe and save_lapw

2. i executed init_hf_lapw

3. I got nband from scf file (:BAN)
:BAN00018: 18 -0.234925 -0.215645 1.00000000
:BAN00019: 19 -0.217062 -0.211819 1.00000000
:BAN00020: 20 -0.215708 -0.210135 1.00000000
:BAN00021: 21 -0.213675 -0.201748 1.00000000
:BAN00022: 22 -0.213675 -0.191175 1.00000000
:BAN00023: 23 -0.135689 0.023997 1.00000000
:BAN00024: 24 -0.127789 0.179782 1.00000000
:BAN00025: 25 0.008400 0.210094 1.00000000
:BAN00026: 26 0.025266 0.244240 1.00000000
:BAN00027: 27 0.091871 0.244240 1.00000000
:BAN00028: 28 0.128341 0.246515 1.00000000
:BAN00029: 29 0.350172 0.576997 0.00000000
:BAN00030: 30 0.409942 0.595638 0.00000000
:BAN00031: 31 0.583334 0.700133 0.00000000
:BAN00032: 32 0.583334 0.732585 0.00000000
:BAN00033: 33 0.672046 0.873424 0.00000000
Energy to separate low and high energystates: -0.29268

:NOE : NUMBER OF ELECTRONS = 56.000

:FER : F E R M I - ENERGY(TETRAH.M.)= 0.2465154254
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5

nband should be at least equal to the number of
(partially) occupied bands plus one. So i choose nband =34

4. i increase the EMAX from 1.5 to 6.0 in case.in1

K-VECTORS FROM UNIT:4 -9.0 6.0 117 emin / de (emax=Ef+de) / nband

5. In case.inc the print switch has to be ”1” for all atoms such that the
core orbitals are printed

7 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2 ( N,KAPPA,OCCUP)
2,-1,2 ( N,KAPPA,OCCUP)
2, 1,2 ( N,KAPPA,OCCUP)
2,-2,4 ( N,KAPPA,OCCUP)
3,-1,2 ( N,KAPPA,OCCUP)
3, 1,2 ( N,KAPPA,OCCUP)
3,-2,4 ( N,KAPPA,OCCUP)
7 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2 ( N,KAPPA,OCCUP)
2,-1,2 ( N,KAPPA,OCCUP)
2, 1,2 ( N,KAPPA,OCCUP)
2,-2,4 ( N,KAPPA,OCCUP)
3,-1,2 ( N,KAPPA,OCCUP)
3, 1,2 ( N,KAPPA,OCCUP)
3,-2,4 ( N,KAPPA,OCCUP)
0

6. My file .inhf for PBE0

0.25 alpha
F screened (T) or unscreened (F)
0.165 lambda
34 nband
6 gmax
3 lmaxe
3 lmaxv
1d-3 tolu

8. runsp_lapw -hf and i got error "error in case.inhf: nband should be an
integer"

Please help me. I don't know where i make mistake. Maybe nband.
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