[Wien] nband should be an integer

[Xavier Rocquefelte]

Indeed, it seems that there is an error in the read_input.f file of SRC_hf.

If SCREENED if TRUE everything is fine, but not when SCREENED is FALSE, 
because in this case the program does not read SMU.

Here I did a simple modification (in red) of read_input.f :

...

       read(4,*) screened
       if ((screened .neqv. .true.) .and. (screened .neqv. .false.)) &
         stop 'error in case.inhf: screening should be true or false'
       if (screened .eqv. .true.) then
         read(4,*) smu
         if ((smu .lt. 1d-4) .or. (smu .gt. 5d0)) &
           stop 'error in case.inhf: to avoid numerical instabilities, &
           do not use lambda smaller than 0.0001 or larger than 5'
       elseif (screened .eqv. .false.) then
*        read(4,*) smu*
         smu = 0d0
       endif

....

It should solve your problem.

Cheers

Xavier


Le 07/01/2018 à 11:25, 24h Nhảm a écrit :
>
> 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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