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