Dear all,
trying to use a saw potential to evaluate local potential or induced
density in a Si slab yieldsconverged but unphysical results.
Here you can find the .in file
best regards
J. Even
&CONTROL
title = 'Si SLAB 7 atomes PBE' ,
calculation = 'scf',
restart_mode = 'restart',
outdir =
pseudo_dir =
prefix = 'Si7Pbe16' ,
tefield=.true.,
dipfield=.true.,
/
&SYSTEM
ibrav = 9,
celldm(1) = 10.327,
celldm(2) = 1,
celldm(3) = 12,
nat = 7,
ntyp = 1,
ecutwfc = 40.0 ,
edir=3,
eamp=0.0025,
eopreg=0.1,
emaxpos=0.6,
/
&ELECTRONS
conv_thr = 1.0d-5 ,
diagonalization = 'cg' ,
/
ATOMIC_SPECIES
Si 1.0 Si.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
Si 0.000000000 0.000000000 0.0621318855 0 0 1
Si 0.000000000 0.500000000 0.0833041305 0 0 1
Si 0.500000000 0.500000000 0.104250615 0 0 1
Si 0.500000000 0.000000000 0.12500000 0 0 0
Si 0.000000000 0.000000000 0.145749385 0 0 1
Si 0.000000000 0.500000000 0.1666958695 0 0 1
Si 0.500000000 0.500000000 0.1878681145 0 0 1
K_POINTS automatic
8 8 1 1 1 1
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