Dear Users
I perform lelfield=.true. option in PWSCF (only in nscf) for berry
calculations of polarization but unfortunately
" Wrong k-string? "
error is showed.
I do not know how to solve it
I have this error when I run this nscf input:
&CONTROL
calculation = 'nscf' ,
restart_mode = 'from_scratch' ,
prefix= 'E',
tstress = .true. ,
tprnfor = .true. ,
outdir='?',
etot_conv_thr = 1.0E-6 ,
forc_conv_thr = 1.0D-6 ,
pseudo_dir = '?',
lelfield= .true. ,
lberry= .true. ,
gdir= 3 ,
nppstr= 25 ,
/
&SYSTEM
ibrav = 0,
celldm(1)= ?,
nat = 5,
ntyp = 3,
ecutwfc = 80.0 ,
ecutrho = 800.0 ,
occupations = 'fixed' ,
/
&ELECTRONS
conv_thr = 1.D-6 ,
diago_full_acc = .TRUE.,
efield_cart(1) = 0.0D0 ,
efield_cart(2) = 0.0D0 ,
efield_cart(3) = 0.00001D0 ,
/
ATOMIC_SPECIES
O 15.9994 ?.UPF
Ti 47.867 ?.UPF
Ba 137.327 ?.UPF
CELL_PARAMETERS {cubic}
1.00000000 0.00000000 0.0000000
0.00000000 1.00000000 0.0000000
0.00000000 0.00000000 1.0135088
ATOMIC_POSITIONS {alat}
O 0.000000000 0.500000000 0.497977245
O 0.500000000 0.000000000 0.497977245
O 0.500000000 0.500000000 -0.016512609
Ti 0.500000000 0.500000000 0.525300320
Ba 0.000000000 0.000000000 0.005257800
K_POINTS {automatic}
8 8 8 1 1 1
I have changed all numbers of this input file but this error appeared !!!!!
Regards
Mojtaba Mirseraji
Ph.D. Candidate
Theoretical Condensed Matter Physics
Arak Univ.
IRAN
_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
