[Pw_forum] Hybrids in PWscf

[Federico Iori]

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.


-- 
Dr. Federico Iori, PhD!

Laboratoire des Solides Irradiés,
Ecole Polytechnique - CEA/DSM, CNRS 
91128 Palaiseau, France

www.etsf.polytechnique.fr

phone: +33 (0) 1 69 33 44 85
emails: federico.iori @ polytechnique.edu 
        iori.federico @ unimore.it
http://www.pdmodena.it/
http://www.comune.mo.it