[QE-users] pwcond input file request for graphene

[hamed asadi]

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 6 1 0 0 0>
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 0.001807>   6.207587
C      -0.006545   1.402197 <callto:0.006545 1.402197>   6.177905
C      -1.229485   2.123365 <callto:1.229485 2.123365>   6.163627
C      -1.242723   3.543179 <callto:1.242723 3.543179>   6.177845
C      -2.452954   4.247929 <callto:2.452954 4.247929>   6.207810
C      -2.452958   5.665820 <callto:2.452958 5.665820>   6.207489
C       2.454385   0.001798 <callto:2.454385 0.001798>   6.207791
C       2.459594   1.402265 <callto:2.459594 1.402265>   6.177717
C       1.226519   2.079287 <callto:1.226519 2.079287>   6.125905
B       1.226483   3.541463 <callto:1.226483 3.541463>   5.876794
C      -0.039984   4.272684 <callto:0.039984 4.272684>   6.125841
C      -0.009608   5.679034 <callto:0.009608 5.679034>   6.177824
C       4.906046   0.004531 <callto:4.906046 0.004531>   6.163615
C       4.905908   1.417166 <callto:4.905908 1.417166>   6.170602
C       3.682588   2.123450 <callto:3.682588 2.123450>   6.163283
C       3.695648   3.543177 <callto:3.695648 3.543177>   6.177718
C       2.492844   4.272554 <callto:2.492844 4.272554>   6.125870
C       2.462655   5.678960 <callto:2.462655 5.678960>   6.177885
Co      1.226061   3.541743 <callto:1.226061 3.541743>   7.799283


Thanks in advance,
H. Asadi
KN Toosi univesity of technology,
Hasadi at mail.kntu.ac.ir.
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