[QE-users] pwcond input file request for graphene

[Ankit Sirohi]

Dear Asad,

You can go to the PWCOND directory and can find examples on pwcond there.
I am pasting a sample input below
&inputcond
    outdir='./',
    prefixl='SiACW9Fe',
    prefixs='SiACW9Fe',
    tran_file='trans.SiFe',
    ikind=1,
    energy0=-2d0,             !The initial energy, measured in eV from the
Fermi energy.
    denergy=-0.1d0,             !The step in energy. If denergy=0.0 the
energy is read from the list, see below.
    ewind=1.d0,                 !The larger ewind the higher accuracy.
    epsproj=1.d-3,              !The smaller epsproj the higher accuracy.
    nz1 = 1                     !The bigger nz1 the higher accuracy.
 /
    1
    0.0  0.0  1.0
    100

Remember for calculating conductance you have to do scf calculations for
lead and scattering (channel) region separately. Go through all the
examples and study the input descriptions.

Ankit Sirohi,
Research Scholar,
Department of Electrical Engineering,
IIT Patna



On Thu, Jan 21, 2021 at 12:27 AM hamed asadi <hamedasadi70 at gmail.com> wrote:

> Dear QE experts;
> I am trying to run pwcond.x for doped graphene but I have no idea about
> how to create input file. Does anyone have an input file or a tutorial
> for it?
>
> &control
>     title = 'GRCo33'
>     calculation = 'scf'
>     restart_mode = 'from_scratch'
>     outdir = '/home/hamed/Desktop/final/GRBCo33/out'
>     pseudo_dir  = '/home/hamed/Desktop/ps'
>     prefix = 'scf'
>     tstress = .true.
>     tprnfor   = .true.
> /
> &SYSTEM
>     a                         =  7.35885e+00
>     angle1(3)                 =  0.00000e+00
>     angle2(3)                 =  0.00000e+00
>     c                         =  1.20000e+01
>     degauss                   =  1.00000e-02
>     ecutrho                   =  3.00000e+02
>     ecutwfc                   =  3.50000e+01
>     ibrav                     = 4
>     nat                       = 19
>     nspin                     = 2
>     ntyp                      = 3
>     occupations               = "smearing"
>     smearing                  = "methfessel-paxton"
>     starting_magnetization(1) =  0.00000e+00
>     starting_magnetization(3) =  1.00000e+00
> /
> &electrons
>  conv_thr = 1e-6
>  mixing_mode = 'plain'
>  mixing_beta = 0.7
>  diagonalization = 'david'
> /
> K_POINTS {automatic}
>  6  6  1  0 0 0 <callto:6%206%201%200%200%200>
> ATOMIC_SPECIES
> C      12.01070  C.pbe-tm-gipaw.UPF
> B      10.81100  B.pbe-tm-gipaw.UPF
> Co     58.93320  Co.pbe-sp-mt_gipaw.UPF
> ATOMIC_POSITIONS {angstrom}
> C      -0.001495   0.001807 <callto:0.001495%200.001807>   6.207587
> C      -0.006545   1.402197 <callto:0.006545%201.402197>   6.177905
> C      -1.229485   2.123365 <callto:1.229485%202.123365>   6.163627
> C      -1.242723   3.543179 <callto:1.242723%203.543179>   6.177845
> C      -2.452954   4.247929 <callto:2.452954%204.247929>   6.207810
> C      -2.452958   5.665820 <callto:2.452958%205.665820>   6.207489
> C       2.454385   0.001798 <callto:2.454385%200.001798>   6.207791
> C       2.459594   1.402265 <callto:2.459594%201.402265>   6.177717
> C       1.226519   2.079287 <callto:1.226519%202.079287>   6.125905
> B       1.226483   3.541463 <callto:1.226483%203.541463>   5.876794
> C      -0.039984   4.272684 <callto:0.039984%204.272684>   6.125841
> C      -0.009608   5.679034 <callto:0.009608%205.679034>   6.177824
> C       4.906046   0.004531 <callto:4.906046%200.004531>   6.163615
> C       4.905908   1.417166 <callto:4.905908%201.417166>   6.170602
> C       3.682588   2.123450 <callto:3.682588%202.123450>   6.163283
> C       3.695648   3.543177 <callto:3.695648%203.543177>   6.177718
> C       2.492844   4.272554 <callto:2.492844%204.272554>   6.125870
> C       2.462655   5.678960 <callto:2.462655%205.678960>   6.177885
> Co      1.226061   3.541743 <callto:1.226061%203.541743>   7.799283
>
>
> Thanks in advance,
> H. Asadi
> KN Toosi univesity of technology,
> Hasadi at mail.kntu.ac.ir.
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