[Pw_forum] Problem with "diagonalization (ZHEGV*) failed " in WC pseudopotentials (PAW and Ultrasoft)

[Mojtaba Mirseraji]

Dear All

When I relax BaTiO3 by WC Pseudopotentials of THEOS (PSLibrary), I
have the problem of "diagonalization (ZHEGV*) failed". (Espresso
4.3.2)
help me please

Relax input file:

&CONTROL
                 calculation = 'relax' ,
                 restart_mode = 'from_scratch' ,
                 outdir='/home/mojtaba/Desktop/phd-out/tetra-wc',
                 prefix = 'relax11-1'
                 pseudo_dir = '/home/mojtaba/Desktop/pseudopotentials/1.wc',
                 tstress = .true.
                 etot_conv_thr = 1.0E-6  ,
                 forc_conv_thr = 1.0D-6 ,
/
 &SYSTEM
                         ibrav = 6,
                      celldm(1)= 7.51545530,
                      celldm(3)= 1.011 ,
                       nat = 5,
                       ntyp = 3,
                    ecutwfc = 80 ,
                    ecutrho = 800 ,
                  occupations = 'fixed' ,
/
 &ELECTRONS
                  conv_thr = 1.D-6 ,
                  diago_full_acc = .TRUE.,
                  diagonalization= 'cg' ,
                  diago_thr_init= 1.D-2 ,
                  diago_cg_maxiter= 100 ,
/
&IONS
                  ion_dynamics= 'bfgs',
                  upscale  = 100.d0,
/
ATOMIC_SPECIES
O     15.9994  O.wc-n-rrkjus_psl.0.1.UPF
Ti    47.867   Ti.wc-spn-rrkjus_psl.0.3.1.UPF
Ba    137.327  Ba.wc-spn-rrkjus_psl.0.2.3.UPF
ATOMIC_POSITIONS {alat}
O    0.000  0.500   0.500
O    0.500  0.000   0.500
O    0.500  0.500   0.000
Ti   0.500  0.500   0.500
Ba   0.000  0.000   0.000
K_POINTS {automatic}
4  4  4   1  1  1
******************************************************************************
My output file is attached

Thank you in advance

Mojtaba Mirseraji
Ph.D. Candidate, Theoretical Condensed Matter Physics
Arak Univ.
I.R.IRAN

On 4/5/15, Mojtaba Mirseraji <quantum.pwscf at gmail.com> wrote:
> Dear All
>
> When I relax BaTiO3 by WC Pseudopotentials of THEOS (PSLibrary), I
> have the problem of "diagonalization (ZHEGV*) failed". (Espresso
> 4.3.2)
> help me please
>
> Relax input file:
>
> &CONTROL
>                  calculation = 'relax' ,
>                  restart_mode = 'from_scratch' ,
>                  outdir='/home/mojtaba/Desktop/phd-out/tetra-wc',
>                  prefix = 'relax11-1'
>                  pseudo_dir =
> '/home/mojtaba/Desktop/pseudopotentials/1.wc',
>                  tstress = .true.
>                  etot_conv_thr = 1.0E-6  ,
>                  forc_conv_thr = 1.0D-6 ,
> /
>  &SYSTEM
>                          ibrav = 6,
>                       celldm(1)= 7.51545530,
>                       celldm(3)= 1.011 ,
>                        nat = 5,
>                        ntyp = 3,
>                     ecutwfc = 80 ,
>                     ecutrho = 800 ,
>                   occupations = 'fixed' ,
> /
>  &ELECTRONS
>                   conv_thr = 1.D-6 ,
>                   diago_full_acc = .TRUE.,
>                   diagonalization= 'cg' ,
>                   diago_thr_init= 1.D-2 ,
>                   diago_cg_maxiter= 100 ,
> /
> &IONS
>                   ion_dynamics= 'bfgs',
>                   upscale  = 100.d0,
> /
> ATOMIC_SPECIES
> O     15.9994  O.wc-n-rrkjus_psl.0.1.UPF
> Ti    47.867   Ti.wc-spn-rrkjus_psl.0.3.1.UPF
> Ba    137.327  Ba.wc-spn-rrkjus_psl.0.2.3.UPF
> ATOMIC_POSITIONS {alat}
> O    0.000  0.500   0.500
> O    0.500  0.000   0.500
> O    0.500  0.500   0.000
> Ti   0.500  0.500   0.500
> Ba   0.000  0.000   0.000
> K_POINTS {automatic}
> 4  4  4   1  1  1
> ******************************************************************************
> My output file is attached
>
> Thank you in advance
>
> Mojtaba Mirseraji
> Ph.D. Candidate, Theoretical Condensed Matter Physics
> Arak Univ.
> I.R.IRAN
>