[Pw_forum] Fwd: Query in PWCOND calculation

[Sindhu ss]

Hello Team,

I am trying to run a transmission calculation for a slanted Au wire. Below
are the input files. The scf and transmission calculations get completed
without any errors. However, I see that the value of transmission is very
low. Is it because there may be huge gap between the leads and scattering
region when repetition occurs? Also during the transmission calculations,
does the scattering region/leads repeat infinitely?

Please let me also know if PWCOND can give correct transmission outputs for
slanted structures as in my example below.



Left Lead:



&control

    calculation='scf'

    restart_mode='from_scratch',

    pseudo_dir ='C:/cygwin64/home/espresso-5.4.0/pseudo/',

    outdir='./SCRATCH'

    prefix='AuleadL',

/

&SYSTEM

  ibrav=6,

  celldm(1)=15.0000034699d0, celldm(3)=0.3159999295d0,

  nat=1,

  ntyp=1,

  ecutwfc = 25.0,

    ecutrho = 150.0,

    occupations = 'smearing',

    smearing = 'methfessel-paxton',

    degauss = 0.01

 /

 &electrons

    conv_thr = 1.0d-8,

    mixing_beta = 0.6

 /

ATOMIC_SPECIES

 Au  196.966  Au.pz-rrkjus_aewfc.UPF

ATOMIC_POSITIONS {alat}

  Au   0.0000000000d0   0.0000000000d0   0.0000000000d0



K_POINTS {automatic}

  2 2 24 1 1 1




Right Lead:



&CONTROL


  calculation='scf'


    restart_mode='from_scratch',


    pseudo_dir ='C:/cygwin64/home/espresso-5.4.0/pseudo/',


    outdir='./SCRATCH'


    prefix='AuleadR',


/





&SYSTEM


  ibrav=6,


  celldm(1)=15.0000034699d0, celldm(3)=0.3159999295d0,


  nat=1,


  ntyp=1,


  ecutwfc = 25.0,


    ecutrho = 150.0,


    occupations = 'smearing',


    smearing = 'methfessel-paxton',


    degauss = 0.01


 /


 &electrons


    conv_thr = 1.0d-8,


    mixing_beta = 0.6


 /


ATOMIC_SPECIES


 Au  196.966  Au.pz-rrkjus_aewfc.UPF




ATOMIC_POSITIONS {alat}


  Au   0.0000000000d0   0.3427134336d0   0.0000000000d0




K_POINTS {automatic}


    2 2 24 1 1 1



SCATTERING:



&CONTROL


  calculation='scf'


    restart_mode='from_scratch',


    pseudo_dir ='C:/cygwin64/home/espresso-5.4.0/pseudo/',


    outdir='./SCRATCH'


    prefix ='Auwireslant',


/





&SYSTEM


  ibrav=6,


  celldm(1)=15.0000034699d0, celldm(3)=1.8582302593d0,


  nat=6,


  ntyp=1,


  ecutwfc=25.0d0,


  ecutrho=150.0d0,


  occupations='smearing',


  smearing = 'methfessel-paxton',


    degauss = 0.01


/





&ELECTRONS


  conv_thr = 1.0d-8,


    mixing_beta = 0.6


/





ATOMIC_SPECIES


  Au  196.966  Au.pz-rrkjus_aewfc.UPF





ATOMIC_POSITIONS {alat}


  Au   0.0000000000d0   0.0000000000d0   0.0000000000d0


  Au   0.0000000000d0   0.0686098024d0   0.3084614858d0


  Au   0.0000000000d0   0.1372196048d0   0.6169229716d0


  Au   0.0000000000d0   0.2058294072d0   0.9253844574d0


  Au   0.0000000000d0   0.2744392095d0   1.2338459431d0


  Au   0.0000000000d0   0.3430490119d0   1.5423074289d0





K_POINTS {automatic}


  2 2 4 1 1 1




Transmission file:&inputcond

    outdir='./SCRATCH'

    prefixl='AuleadL',

    prefixr='AuleadR',

 prefixs='Auwireslant',

    tran_file='trans.auwireslant',

    ikind = 2,

    energy0 = 1.d0,

    denergy=0.d0,

    ewind=4.d0,

    epsproj=1.d-4,

    nz1 = 2,

 /

    1

    0.0 0.0 1.0

    25






 Regards,

S.S
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