[Wien] nband should be an integer

[tran at theochem.tuwien.ac.at]

Hi,

If unscreened functional (i.e., F at the 2nd line of case.inhf) is
chosen, then the line to specify the screening lambda has to be removed.
This is explained at section 7.6.2 of the user's guide.

FT

On Sunday 2018-01-07 11:25, 24h Nhảm wrote:

>Date: Sun, 7 Jan 2018 11:25:57
>From: 24h Nhảm <kesitinhkhongduyen at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: Wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] nband should be an integer
>
>
>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.[1f641.png] )= 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.
>
>
>