[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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