[Pw_forum] question about pwcond.x

[Gabriel Autès]

Hi,

I try to calculate the transmission of a monoatomic iron wire with
pwcond.x (following example12 Alwire).
But the band structure I get from pwcond.x is different from the one
obtained with pw.x, which leads to a wrong transmission curve.
Actually, the (dxy/dx²-y²) and the (dxz/dyz) bands are shifted of a few eV
by the pwcond.x calculation.

Any idea why this happens?


Maybe I made a mistake in my input:
*input file for pw.x:
==============================================================
&control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir= '/home/gautes/SOFTWARE/pseudo/',
    outdir='/home/gautes/WORK/espresso/Tmp'
    prefix='fe_wire'
 /
 &system
    ibrav = 6,
    celldm(1) =30.0,
    celldm(3) =0.143333333,
    nat= 1,
    ntyp= 1,
    nspin= 1,
    ecutwfc= 25.0,
    ecutrho= 150.0
    occupations='smearing',
    smearing='methfessel-paxton',
    degauss=0.01
 /
 &electrons
    conv_thr = 1.0e-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Fe 55.847 Fe_us_gga_d2.1.8.pseudo.UPF
ATOMIC_POSITIONS
 Fe 0.0 0.0 0.000
K_POINTS (automatic)
 1 1 100 0 0 0
====================================================================


*input file for pwcond.x:
====================================================================
 &inputcond
    outdir='/home/gautes/WORK/espresso/Tmp/',
    prefixl='fe_wire',
    prefixs='fe_wire',
    tran_file='trans.fewire',
    ikind=1,
    energy0=5.0d0,
    denergy=-0.1d0,
    ewind=1.d0,
    epsproj=1.d-3,
    nz1 = 1
 /
    1                #number of k_perp points
    0.0  0.0  1.0    #kx, ky ,weight
    100
=================================================================

thanks

-- 
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Gabriel Autès      | phone:+33 (0)1 69 08 30 07
CEA Saclay         | fax : +33 (0)1 69 08 84 46
DSM/DRECAM/SPCSI   | email: gautes at cea.fr
Batiment 462       |
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