[Pw_forum] Hybrids in PWscf

[Stefano de Gironcoli]

What happens if you do a PBE calculation (no exx)... does the error also 
appears or not ?
stefano

Federico Iori wrote:
> Dear all,
>
> I would like to ask you some infos about the PBE0 and BLYP in the CVS 
> version of pwscf.
> I dont want to bother anyone, if the questions I'm gonna ask were 
> already  appear somewhere over the rainbow in the forum.
>
> I was wondering to relax my system V2O3 (very nice compound!) using PBE0 
> and also B3LYP...but after several iterations i found this error message:
>
>
>
>      WARNING: integrated charge=     0.00000000, expected=   457.00000000
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from electrons : error #         1
>      charge is wrong
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>  I would like to ask you: why?
>
> i can provide my input file also:
>
>  &CONTROL
>         calculation='scf'
>         title='scf'
>         verbosity='high'
>         restart_mode='from_scratch'
>         nstep=100
>         iprint=1
>         tprnfor=.true.
>         outdir='./'
>         prefix='scf'
>         disk_io='default'
>         pseudo_dir='/home/fiori/CODES/PW_pseudo/'
> /
>  &SYSTEM
>         ibrav=0
>         celldm(1)=0
>         nat=80
>         ntyp=3
>         nbnd=240
>         ecutwfc=30.0
>         ecutrho=400.0
>         !nosym=.TRUE.
>         occupations='smearing',
>         smearing='gaussian',
>         degauss=0.08,
>         !input_dft='PBE0',
>         input_dft='B3LP',
>         nqx1 = 1, nqx2 = 1, nqx3 = 1
> /
>  &ELECTRONS
>         !diagonalization='cg'
>         !conv_thr=1.0d-6
>         mixing_mode = 'plain'
>         mixing_beta=0.06d0
> !       startingwfc='file'
> !       startingpot='file'
> /
>  &IONS
>         ion_dynamics='bfgs'
>         upscale=20.0
> /
> ATOMIC_SPECIES
>         V     50.9415   V.pbe-n-van.UPF
>         O     15.9994   O.pbe-van_ak.UPF
>         Cr    51.9961   Cr.pbe-sp-van.UPF
> ATOMIC_POSITIONS {Bohr}
> ...
>
> K_POINTS {automatic}
> 2 2 2 1 1 1
> CELL_PARAMETERS
>    10.90708       0.000000       17.52666
>   -5.453541       9.445809       17.52666
>   -5.453541      -9.445809       17.52666
>
>
>
>
> NB: I omitted the coordinates since are 80 atoms just for sake of 
> shorteness..anyway if needed i can provide the coordinates in a second mail!
>
> Thanks in adavance,
> have a nice day.
>
> federico iori.
>
>
>