[QE-users] Error in Calculation of Transmittance

[yifeng zhao]

 Dear QE users,

I am trying to calculate transmission conductance,but pwcond.x is
giving an error as shown


*Error in routine init_cond (1):     for numerical reasons  the 1st Layer
of a cell should be aligned with Z=0 plane*

I am taking transport in z-direction.I am attaching the input file of
pwcond.x and scf taht i uesd,Kindly  help me in this regard.

 &inputcond
    outdir='./',
    prefixl='lead',
    prefixs='scat',
    tran_file='trans_up.out',
    ikind=1,
    iofspin = 1,
    energy0=0.0d0,
    denergy=0.01d0,
    ewind=4.d0,
    epsproj=1.d-7,
    nz1 = 11
/
    0
    100 100 0 0
    1


 &control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = '/share/home/zyf/zyf/software/pwscf/pseudo/',
    outdir='../up'
    prefix='lead'
 /
 &system
    ibrav = 4,
    celldm(1) = 6.503492,
    celldm(3) = 3.517938,
    nat= 6,
    ntyp= 2,
    nspin = 2,
    starting_magnetization(1)=1.0,
    ecutwfc = 30.0,
    ecutrho = 240.0
    occupations='smearing',
    smearing='methfessel-paxton',
    degauss=0.01

 /
 &electrons
    conv_thr = 1.0e-6
    mixing_beta = 0.1
 /

ATOMIC_SPECIES
Fe  55.8  Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF
Cl   35.4 Cl.pbesol-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
Fe     0.000000000         0.000000000         0.249949679
Fe     0.000000000         0.000000000         0.749849021
Cl     0.333332986         0.666665971         0.131448478
Cl     0.666666031         0.333332986         0.368450850
Cl     0.333332986         0.666665971         0.631347835
Cl     0.666666031         0.333332986         0.868375361   	
K_POINTS (automatic)
10 10 10 1 1 1


Regards
Ankit Sirohi
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