[Pw_forum] graphene on BN calculation

mohamed sabri majdoub majdoub at gmail.com
Wed Dec 16 18:02:41 CET 2009


Dear all,

I am a new user of pwscf.
I am trying to run a calculation of graphene (1 layer) on BN (2 layers) in a
supercell with vacuum.
After that I need to run the same system in the presence of a saw tooth
potential and get the potential file as output.
I am not sure that I am doing it the right way. I am using 40 processors and
I the calculations look very slow to me.
I really appreciate your help and suggestions for this calculation.
Thank you in advance for your help.

Sab Maj

Department of Mechanical Engineering
University of Houston

Here is my input file:
 &control
             title = 'GphBN'
       calculation = 'relax'
            outdir = '/pwscf/pwscftemp/relaxGphBN'
            prefix = 'GphBN'
        pseudo_dir = '/pwscf/input/Gph-BN/pseudopot-C-B-N'
         verbosity = 'high'
          tprnfor  = .t.
          tstress  = .t.
      restart_mode = 'from_scratch'

 /
 &system
             ibrav = 0,
         celldm(1) = 1.0
               nat = 72,
              ntyp = 3,
           ecutwfc = 25.0
           ecutrho = 250.0
       occupations = 'smearing'
          smearing = 'gaussian'
           degauss = 0.003675

 /
 &electrons
    mixing_beta = 0.05
    diagonalization = 'cg'

 /
 &ions
  trust_radius_ini = 0.10

 /
 &cell

ATOMIC_SPECIES
 B    10.81100   B.pz-vbc.UPF
 C    12.01070   C.pz-vbc.UPF
 N    14.00674   N.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
 B         0.710000        8.607000       11.306000
 B         0.710000       11.066000       11.306000
 B         2.840000        7.377000       11.306000
 B         0.710000        6.148000       11.306000
 B         6.390000        6.148000        8.000000
 B         6.390000        8.607000        8.000000
 B         6.390000       11.066000        8.000000
 B         2.840000        9.836000       11.306000
 B         7.100000        7.377000       11.306000
 B         7.100000        9.836000       11.306000
 B         7.100000       12.295000       11.306000
 B         4.970000       11.066000       11.306000
 B         2.840000       12.295000       11.306000
 B         4.970000        6.148000       11.306000
 B         4.970000        8.607000       11.306000
 B         4.260000        7.377000        8.000000
 B         2.130000       11.066000        8.000000
 B         2.130000        8.607000        8.000000
 B         2.130000        6.148000        8.000000
 B         4.260000        9.836000        8.000000
 B         0.000000        7.377000        8.000000
 B         0.000000        9.836000        8.000000
 B         4.260000       12.295000        8.000000
 B         0.000000       12.295000        8.000000
 C         2.130000        6.148000       14.612000
 C         2.130000        8.607000       14.612000
 C         2.130000       11.066000       14.612000
 C         0.000000       12.295000       14.612000
 C         0.000000        9.836000       14.612000
 C         0.000000        7.377000       14.612000
 C         0.710000       11.066000       14.612000
 C         0.710000        8.607000       14.612000
 C         0.710000        6.148000       14.612000
 C         6.390000        8.607000       14.612000
 C         6.390000        6.148000       14.612000
 C         4.970000       11.066000       14.612000
 C         6.390000       11.066000       14.612000
 C         7.100000       12.295000       14.612000
 C         7.100000        9.836000       14.612000
 C         7.100000        7.377000       14.612000
 C         4.970000        8.607000       14.612000
 C         2.840000       12.295000       14.612000
 C         2.840000        9.836000       14.612000
 C         2.840000        7.377000       14.612000
 C         4.260000        7.377000       14.612000
 C         4.970000        6.148000       14.612000
 C         4.260000       12.295000       14.612000
 C         4.260000        9.836000       14.612000
 N         0.000000       12.295000       11.306000
 N         0.000000        9.836000       11.306000
 N         0.000000        7.377000       11.306000
 N         2.840000        7.377000        8.000000
 N         2.840000        9.836000        8.000000
 N         2.840000       12.295000        8.000000
 N         4.970000       11.066000        8.000000
 N         4.970000        8.607000        8.000000
 N         4.970000        6.148000        8.000000
 N         7.100000       12.295000        8.000000
 N         7.100000        9.836000        8.000000
 N         7.100000        7.377000        8.000000
 N         0.710000        6.148000        8.000000
 N         0.710000        8.607000        8.000000
 N         0.710000       11.066000        8.000000
 N         6.390000       11.066000       11.306000
 N         6.390000        8.607000       11.306000
 N         6.390000        6.148000       11.306000
 N         2.130000       11.066000       11.306000
 N         2.130000        8.607000       11.306000
 N         2.130000        6.148000       11.306000
 N         4.260000       12.295000       11.306000
 N         4.260000        9.836000       11.306000
 N         4.260000        7.377000       11.306000
K_POINTS automatic
30 30 1 1 1 0
CELL_PARAMETERS
8.51980 0.00000 0.00000
0.00000 7.37600 0.00000
0.00000 0.00000 22.6120
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