[Pw_forum] Transport with pw_cond copper

[Manoj Srivastava]

Hi Nicki, 
 I think your unit cell is wrong. The unit cell for Cu is FCC, but you
have specfied it as simple cubic. Try to change ibrav to 2 and see if it
works. 

-Manoj

On Tue, 13 Jan 2009, Nicki F. Hinsche wrote:

> 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
> 
> 
> 
>