[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
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