[Pw_forum] Fwd: Query in PWCOND calculation

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-------- Original message --------From: Sindhu ss <myresearch06 at gmail.com> Date: 3/22/17  6:45 PM  (GMT-06:00) To: pw_forum at pwscf.org Subject: [Pw_forum] Fwd: Query in PWCOND calculation 



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.UPFATOMIC_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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