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
11.in
Description: Binary data
11.out
Description: Binary data
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
