[Pw_forum] Transport with pw_cond copper

[J. D. Burton]

Nicki,

PWCOND only works with tetragonal cells: either ibrav = 6 or use ibrav = 0
with tetragonal CELL_PARAMETERS in your scf calculation. Notice all the
calculations in example12 use ibrav = 6. Why do you want simple cubic Cu
anyway? Cu is fcc, but you can’t use ibrav = 2 for PWCOND. You can set up
your scf calculation like this:

ibrav = 0
celldm(1) = cubic lattice parameter for Cu in a.u.

ATOMIC_POSITONS (crystal)
Cu  0.0 0.0 0.0
Cu  0.5 0.5 0.5

CELL_PARAMETERS
sqrt(2)/2 0.00      0.00
0.00      sqrt(2)/2 0.00
0.00      0.00      1.00

Anything useful that you might want to calculate (i.e. a junction) will be
have to be at least tetragonal anyway. (Although I don't think even
orthorhombic cells are implemented yet.)

Cheers,
J. D.

************************************
J. D. Burton, Ph.D.
jlz101 at unlserve.unl.edu
University of Nebraska Lincoln
Physics and Astronomy
Office Ph. (402) 472 2499
Mobile Ph. (402) 419 9918
213C Ferguson Hall
************************************
"The job of a scientist is to generate wrong ideas as fast as possible."
-- Murray Gell-Mann

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Nicki F. Hinsche
Sent: Tuesday, January 13, 2009 8:10 AM
To: pw_forum at pwscf.org
Subject: [Pw_forum] Transport with pw_cond copper

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