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Hi, I want to make some test calculations of transport through 'bulk'
copper. Left and right lead shall be equal and the scattering region
should be the same material as the lead itself. My problem is, that I
cant get any results and I can't recognize any mistakes in my input
cards -> my inputcards are:<br>
<br>
# self-consistent calculation for Cu bulk<br>
<br>
&control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
pseudo_dir = '$PSEUDO_DIR/',<br>
outdir='$TMP_DIR/'<br>
prefix='cu'<br>
/<br>
&system<br>
ibrav = 1<br>
celldm(1) = 6.719<br>
nat= 1,<br>
ntyp= 1,<br>
ecutwfc = 40.0,<br>
occupations='smearing',<br>
smearing='methfessel-paxton',<br>
degauss=0.01<br>
/<br>
&electrons<br>
conv_thr = 1.0e-12<br>
mixing_beta = 0.5<br>
/<br>
ATOMIC_SPECIES<br>
Cu 63.55 Cu.pz-d-rrkjus.UPF<br>
ATOMIC_POSITIONS<br>
Cu 0.0 0.0 0.0<br>
K_POINTS (automatic)<br>
16 16 16 0 0 0<br>
<br>
<br>
# complex bands of Copper along the 001 direction K_perp=0<br>
<br>
cat > cu.cond.in << EOF<br>
&inputcond<br>
oudir='$TMP_DIR/'<br>
prefixl='cu'<br>
band_file ='bands.cu'<br>
ikind=0<br>
energy0=10.d0<br>
denergy=-0.1d0<br>
ewind=1.d0<br>
epsproj=1.d-3<br>
delgep = 1.d-12<br>
cutplot = 2.d0<br>
/ <br>
1<br>
0.0 0.0 1.0<br>
100<br>
<br>
<br>
# transmission calculation for the perfect copper contact<br>
<br>
cat > cutrans.cond.in << EOF<br>
&inputcond<br>
outdir='$TMP_DIR/',<br>
prefixl='cu',<br>
prefixs='cu',<br>
tran_file='trans.cu',<br>
ikind=1,<br>
energy0=2.95d0,<br>
denergy=-0.1d0,<br>
ewind=1.d0,<br>
epsproj=1.d-3,<br>
nz1 = 1<br>
/<br>
1<br>
0.0 0.0 1.0<br>
100<br>
<br>
<br>
I get the error message:<br>
<br>
task # 1<br>
from in init_cond : error # 172992232<br>
wrong nrztot<br>
<br>
<br>
I would be thankful for every hint that you might give me...<br>
<br>
<br>
<br>
<pre wrap="">-------------------------------------------------------
</pre>
<address><small>Nicki F. Hinsche</small></address>
<address><small>Martin-Luther-Universität Halle-Wittenberg</small></address>
<address><small>Naturwissenschaftliche Fakultät II - Chemie und Physik</small></address>
<address><small>Institut für Physik, Theoretische Physik</small></address>
<address><small>D-06099 Halle (Saale)</small></address>
<address><small>Telefon : +49-345/55-25460<br>
<br>
</small></address>
<address><small>Forschungszentrum Dresden-Rossendorf</small></address>
<address><small>Institut für Ionenstrahlphysik und Materialforschung</small></address>
<address><small>Postfach 51 01 19</small></address>
<address><small>D-01314 Dresden, Germany<br>
E-Mail : n.hinsche@fzd.de</small></address>
<br>
<br>
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