[Pw_forum] Transport with pw_cond copper

[Nicki F. Hinsche]

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:

# self-consistent calculation for Cu bulk

 &control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
    prefix='cu'
 /
 &system
    ibrav = 1
    celldm(1) = 6.719
    nat= 1,
    ntyp= 1,
    ecutwfc = 40.0,
    occupations='smearing',
    smearing='methfessel-paxton',
    degauss=0.01
 /
 &electrons
    conv_thr = 1.0e-12
    mixing_beta = 0.5
 /
ATOMIC_SPECIES
 Cu 63.55 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
 Cu 0.0 0.0 0.0
K_POINTS (automatic)
 16 16 16 0 0 0


# complex bands of Copper along the 001 direction K_perp=0

cat > cu.cond.in << EOF
 &inputcond
    oudir='$TMP_DIR/'
    prefixl='cu'
    band_file ='bands.cu'
    ikind=0
    energy0=10.d0
    denergy=-0.1d0
    ewind=1.d0
    epsproj=1.d-3
    delgep = 1.d-12
    cutplot = 2.d0
 /
    1
    0.0 0.0 1.0
    100


# transmission calculation for the perfect copper contact

cat > cutrans.cond.in << EOF
 &inputcond
    outdir='$TMP_DIR/',
    prefixl='cu',
    prefixs='cu',
    tran_file='trans.cu',
    ikind=1,
    energy0=2.95d0,
    denergy=-0.1d0,
    ewind=1.d0,
    epsproj=1.d-3,
    nz1 = 1
 /
   1
    0.0  0.0  1.0
    100

  
I get the error message:

     task #         1
     from in init_cond : error # 172992232
     wrong nrztot


I would be thankful for every hint that you might give me...



-------------------------------------------------------

Nicki F. Hinsche

Martin-Luther-Universität Halle-Wittenberg

Naturwissenschaftliche Fakultät II - Chemie und Physik

Institut für Physik, Theoretische Physik

D-06099 Halle (Saale)

Telefon : +49-345/55-25460

Forschungszentrum Dresden-Rossendorf

Institut für Ionenstrahlphysik und Materialforschung

Postfach 51 01 19

D-01314 Dresden, Germany
E-Mail : n.hinsche at fzd.de



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