[Pw_forum] Error in getting the transmission results.

[pankaj sahota]

Hello Everybody,

I am trying to reproduce the results of a paper by X. Qian (PHYSICAL REVIEW
B 82, 195442 
2010). But in the result i am getting ******* in the
transmission files. I am pasting the input files for the scattering, lead
and the input file for pwcond.x. Can any one have a look on where I am
going wrong. I have checked the compilers and ran all the examples in the
code. They are all running fine.
*


Scattering region:*

 &CONTROL
                 calculation = 'scf' ,
                      outdir = './tmp' ,
                  pseudo_dir = '/usr/local/src/espresso_potentials/' ,
                      prefix = 'c7-al' ,
               etot_conv_thr = 1D-7 ,
                  verbosity = 'high',
 /
 &SYSTEM
                       ibrav = 6,
                   celldm(1) = 26.46,
                   celldm(3) = 1.57771,
                         nat = 39,
                        ntyp = 2,
                     occupations='smearing' ,
                     smearing = 'mp' ,
                     degauss = 0.01 ,
                     ecutwfc = 27 ,
                     ecutrho = 300 ,
 /
 &ELECTRONS
                 conv_thr = 1.D-6,
                 startingpot = 'file' ,
                 startingwfc = 'atomic' ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,
 /
 ATOMIC_SPECIES
    Al   26.981539  Al.pbe-rrkj.UPF
    C    12.0107    C.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
Al 0.289286 0.433929 0.0000000
Al 0.433929 0.289286 0.0000000
Al 0.578571 0.433929 0.0000000
Al 0.433929 0.578571 0.0000000
Al 0.289286 0.289286 0.0916787
Al 0.289286 0.578571 0.0916787
Al 0.578571 0.289286 0.0916787
Al 0.578571 0.578571 0.0916787
Al 0.433929 0.433929 0.0916787
Al 0.289286 0.433929 0.183357
Al 0.433929 0.289286 0.183357
Al 0.578571 0.433929 0.183357
Al 0.433929 0.578571 0.183357
Al 0.289286 0.289286 0.275036
Al 0.289286 0.578571 0.275036
Al 0.578571 0.289286 0.275036
Al 0.578571 0.578571 0.275036
Al 0.433929 0.433929 0.275036
C 0.433929 0.433929 0.3203100
C 0.433929 0.433929 0.380206
C 0.433929 0.433929 0.440103
C 0.433929 0.433929 0.500000
C 0.433929 0.433929 0.559897
C 0.433929 0.433929 0.619794
C 0.433929 0.433929 0.67969
Al 0.289286 0.289286 0.724964
Al 0.289286 0.578571 0.724964
Al 0.578571 0.289286 0.724964
Al 0.578571 0.578571 0.724964
Al 0.433929 0.433929 0.724964
Al 0.289286 0.433929 0.816643
Al 0.433929 0.289286 0.816643
Al 0.578571 0.433929 0.816643
Al 0.433929 0.578571 0.816643
Al 0.289286 0.289286 0.908321
Al 0.289286 0.578571 0.908321
Al 0.578571 0.289286 0.908321
Al 0.578571 0.578571 0.908321
Al 0.433929 0.433929 0.908321
K_POINTS gamma

*Lead Region:*

&CONTROL
                 calculation = 'scf' ,
                      outdir = './tmp' ,
                  pseudo_dir = '/home/pankajkumar/potentials/quantum_es/' ,
                      prefix = 'lead2' ,
               etot_conv_thr = 1D-7 ,
                  verbosity = 'high',
 /
 &SYSTEM
                       ibrav = 6,
                   celldm(1) = 26.46,
                   celldm(3) = 0.289285,
                         nat = 9,
                        ntyp = 1,
                     occupations='smearing' ,
                     smearing = 'mp' ,
                     degauss = 0.01 ,
                     ecutwfc = 27 ,
                     ecutrho = 300 ,
 /
 &ELECTRONS
                 conv_thr = 1.D-6,
                 startingpot = 'file' ,
                 startingwfc = 'atomic' ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,
 /
 ATOMIC_SPECIES
    Al   26.981539  Al.pbe-rrkj.UPF
ATOMIC_POSITIONS crystal
Al 0.289285 0.289285 0.0
Al 0.289285 0.578571 0.0
Al 0.578571 0.289285 0.0
Al 0.578571 0.578571 0.0
Al 0.433928 0.433928 0.0
Al 0.289285 0.433928 0.5
Al 0.433928 0.289285 0.5
Al 0.578571 0.433928 0.5
Al 0.433928 0.578571 0.5
K_POINTS gamma

Input file for calculating the conduction:

&inputcond
outdir='./tmp'
prefixl='lead2',
prefixs='c7-al',
ikind=1,
energy0=1.0d0,
denergy=-0.05d0,
ewind=1.0d0,
tran_file='spin_con_up',
nz1 = 1,
epsproj = 1.d-3,
/
    1
    0.0  0.0  1.0
41

*output file for transmission:*

# E-Ef, T
  1.000000**********
  0.950000**********
  0.900000412.340267
  0.850000497.711187
  0.800000802.461207
  0.750000440.526889
  0.700000958.543158
  0.650000389.683665
  0.600000908.336839
  0.550000586.578929
  0.500000362.790961
  0.450000268.789968
  0.400000174.116786
  0.350000265.822178
  0.300000**********
  0.250000171.305651
  0.200000**********
  0.150000559.105443
  0.100000**********
  0.050000**********
  0.000000**********
 -0.050000**********
 -0.100000**********
 -0.150000866.786899
 -0.200000**********
 -0.250000**********
 -0.300000378.547020
 -0.350000268.718613
 -0.400000162.547897
 -0.450000131.448607
 -0.500000199.233657
 -0.550000532.739318
 -0.600000145.867531
 -0.650000**********
 -0.700000915.016527
 -0.750000376.695715
 -0.800000**********
 -0.850000**********
 -0.900000**********
 -0.950000**********
 -1.000000**********

Thanks and regards.
Pankaj.


-- 
Pankaj Kumar
DST Project Fellow(Ph.D.)
Department of Physics
The LNM IIT Jaipur
Mob. No. +91 9736694726
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