[Pw_forum] Graphene Sheet with Antidots
swapnil chandratre
swapnil.chandratre at gmail.com
Fri Sep 30 00:41:04 CEST 2011
Hi,
I am sending the input file I am using for a graphene sheet with H
passivated antidots, the script is taking very long time to converge. The
simulations converge in 20 steps but it is taking terribly long. Can anyone
comment on what changes can help bringing the time consumed down?
&control
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = '/work/s/sharma/schandratre/pseudo'
outdir = '/work/s/sharma/schandratre/triangular02strain'
/
&system
ibrav = 0
celldm(1) = 1.8897261
nat=222
ntyp=2
ecutwfc=30.0
ecutrho = 300.0
,
/
&electrons
conv_thr = 1.0d-6,
mixing_beta=0.05,
/
ATOMIC_SPECIES
C 12.0000 C.pz-vbc.UPF
H 1.00000 H.pz-vbc.UPF
ATOMIC_POSITIONS {angstrom}
C 5.000000e+00 2.841730e+00 2.447465e+01
C 5.000000e+00 3.552160e+00 2.321954e+01
C 5.000000e+00 1.420870e+00 2.447465e+01
C 5.000000e+00 2.841730e+00 2.196443e+01
C 5.000000e+00 3.552160e+00 2.070932e+01
C 5.000000e+00 7.104400e-01 2.321954e+01
C 5.000000e+00 1.420870e+00 2.196443e+01
C 5.000000e+00 2.841730e+00 1.945421e+01
C 5.000000e+00 3.552160e+00 1.819910e+01
C 5.000000e+00 7.104400e-01 2.070932e+01
C 5.000000e+00 1.420870e+00 1.945421e+01
C 5.000000e+00 2.841730e+00 1.694399e+01
C 5.000000e+00 3.552160e+00 1.568888e+01
C 5.000000e+00 7.104400e-01 1.819910e+01
C 5.000000e+00 1.420870e+00 1.694399e+01
C 5.000000e+00 2.841730e+00 1.443377e+01
C 5.000000e+00 3.552160e+00 1.317866e+01
C 5.000000e+00 7.104400e-01 1.568888e+01
C 5.000000e+00 1.420870e+00 1.443377e+01
C 5.000000e+00 2.841730e+00 1.192354e+01
C 5.000000e+00 3.552160e+00 1.066843e+01
C 5.000000e+00 7.104400e-01 1.317866e+01
C 5.000000e+00 1.420870e+00 1.192354e+01
C 5.000000e+00 2.841730e+00 9.413323e+00
C 5.000000e+00 3.552160e+00 8.158212e+00
C 5.000000e+00 7.104400e-01 1.066843e+01
C 5.000000e+00 1.420870e+00 9.413323e+00
C 5.000000e+00 2.841730e+00 6.903101e+00
C 5.000000e+00 3.552160e+00 5.647990e+00
C 5.000000e+00 7.104400e-01 8.158212e+00
C 5.000000e+00 1.420870e+00 6.903101e+00
C 5.000000e+00 2.841730e+00 4.392879e+00
C 5.000000e+00 3.552160e+00 3.137768e+00
C 5.000000e+00 7.104400e-01 5.647990e+00
C 5.000000e+00 1.420870e+00 4.392879e+00
C 5.000000e+00 2.841730e+00 1.882658e+00
C 5.000000e+00 3.552160e+00 6.275467e-01
C 5.000000e+00 7.104400e-01 3.137768e+00
C 5.000000e+00 1.420870e+00 1.882658e+00
C 5.000000e+00 7.104400e-01 6.275467e-01
C 5.000000e+00 7.104310e+00 2.447465e+01
C 5.000000e+00 7.814740e+00 2.321954e+01
C 5.000000e+00 5.683450e+00 2.447465e+01
C 5.000000e+00 7.104310e+00 2.196443e+01
C 5.000000e+00 7.814740e+00 2.070932e+01
C 5.000000e+00 4.973020e+00 2.321954e+01
C 5.000000e+00 5.683450e+00 2.196443e+01
C 5.000000e+00 7.104310e+00 1.945421e+01
C 5.000000e+00 7.814740e+00 1.819910e+01
C 5.000000e+00 4.973020e+00 2.070932e+01
C 5.000000e+00 5.683450e+00 1.945421e+01
C 5.000000e+00 7.104310e+00 1.694399e+01
C 5.000000e+00 4.973020e+00 1.819910e+01
C 5.000000e+00 5.683450e+00 1.694399e+01
C 5.000000e+00 4.973020e+00 1.568888e+01
C 5.000000e+00 5.683450e+00 1.443377e+01
C 5.000000e+00 7.104310e+00 1.192354e+01
C 5.000000e+00 7.814740e+00 1.066843e+01
C 5.000000e+00 4.973020e+00 1.317866e+01
C 5.000000e+00 5.683450e+00 1.192354e+01
C 5.000000e+00 7.104310e+00 9.413323e+00
C 5.000000e+00 7.814740e+00 8.158212e+00
C 5.000000e+00 4.973020e+00 1.066843e+01
C 5.000000e+00 5.683450e+00 9.413323e+00
C 5.000000e+00 7.104310e+00 6.903101e+00
C 5.000000e+00 7.814740e+00 5.647990e+00
C 5.000000e+00 4.973020e+00 8.158212e+00
C 5.000000e+00 5.683450e+00 6.903101e+00
C 5.000000e+00 7.104310e+00 4.392879e+00
C 5.000000e+00 7.814740e+00 3.137768e+00
C 5.000000e+00 4.973020e+00 5.647990e+00
C 5.000000e+00 5.683450e+00 4.392879e+00
C 5.000000e+00 7.104310e+00 1.882658e+00
C 5.000000e+00 7.814740e+00 6.275467e-01
C 5.000000e+00 4.973020e+00 3.137768e+00
C 5.000000e+00 5.683450e+00 1.882658e+00
C 5.000000e+00 4.973020e+00 6.275467e-01
C 5.000000e+00 1.136689e+01 2.447465e+01
C 5.000000e+00 1.207732e+01 2.321954e+01
C 5.000000e+00 9.946030e+00 2.447465e+01
C 5.000000e+00 1.136689e+01 2.196443e+01
C 5.000000e+00 1.207732e+01 2.070932e+01
C 5.000000e+00 9.235600e+00 2.321954e+01
C 5.000000e+00 9.946030e+00 2.196443e+01
C 5.000000e+00 1.136689e+01 1.945421e+01
C 5.000000e+00 1.207732e+01 1.819910e+01
C 5.000000e+00 9.235600e+00 2.070932e+01
C 5.000000e+00 9.946030e+00 1.945421e+01
C 5.000000e+00 1.136689e+01 1.694399e+01
C 5.000000e+00 9.235600e+00 1.819910e+01
C 5.000000e+00 9.946030e+00 1.694399e+01
C 5.000000e+00 9.235600e+00 8.158212e+00
C 5.000000e+00 9.946030e+00 6.903101e+00
C 5.000000e+00 1.136689e+01 4.392879e+00
C 5.000000e+00 1.207732e+01 3.137768e+00
C 5.000000e+00 9.235600e+00 5.647990e+00
C 5.000000e+00 9.946030e+00 4.392879e+00
C 5.000000e+00 1.136689e+01 1.882658e+00
C 5.000000e+00 1.207732e+01 6.275467e-01
C 5.000000e+00 9.235600e+00 3.137768e+00
C 5.000000e+00 9.946030e+00 1.882658e+00
C 5.000000e+00 9.235600e+00 6.275467e-01
C 5.000000e+00 1.562947e+01 2.447465e+01
C 5.000000e+00 1.633990e+01 2.321954e+01
C 5.000000e+00 1.420861e+01 2.447465e+01
C 5.000000e+00 1.562947e+01 2.196443e+01
C 5.000000e+00 1.633990e+01 2.070932e+01
C 5.000000e+00 1.349818e+01 2.321954e+01
C 5.000000e+00 1.420861e+01 2.196443e+01
C 5.000000e+00 1.562947e+01 1.945421e+01
C 5.000000e+00 1.633990e+01 1.819910e+01
C 5.000000e+00 1.349818e+01 2.070932e+01
C 5.000000e+00 1.420861e+01 1.945421e+01
C 5.000000e+00 1.562947e+01 1.694399e+01
C 5.000000e+00 1.349818e+01 1.819910e+01
C 5.000000e+00 1.420861e+01 1.694399e+01
C 5.000000e+00 1.633990e+01 8.158212e+00
C 5.000000e+00 1.562947e+01 6.903101e+00
C 5.000000e+00 1.633990e+01 5.647990e+00
C 5.000000e+00 1.562947e+01 4.392879e+00
C 5.000000e+00 1.633990e+01 3.137768e+00
C 5.000000e+00 1.420861e+01 4.392879e+00
C 5.000000e+00 1.562947e+01 1.882658e+00
C 5.000000e+00 1.633990e+01 6.275467e-01
C 5.000000e+00 1.349818e+01 3.137768e+00
C 5.000000e+00 1.420861e+01 1.882658e+00
C 5.000000e+00 1.349818e+01 6.275467e-01
C 5.000000e+00 1.989205e+01 2.447465e+01
C 5.000000e+00 2.060248e+01 2.321954e+01
C 5.000000e+00 1.847119e+01 2.447465e+01
C 5.000000e+00 1.989205e+01 2.196443e+01
C 5.000000e+00 2.060248e+01 2.070932e+01
C 5.000000e+00 1.776076e+01 2.321954e+01
C 5.000000e+00 1.847119e+01 2.196443e+01
C 5.000000e+00 1.989205e+01 1.945421e+01
C 5.000000e+00 2.060248e+01 1.819910e+01
C 5.000000e+00 1.776076e+01 2.070932e+01
C 5.000000e+00 1.847119e+01 1.945421e+01
C 5.000000e+00 1.989205e+01 1.694399e+01
C 5.000000e+00 2.060248e+01 1.568888e+01
C 5.000000e+00 1.776076e+01 1.819910e+01
C 5.000000e+00 1.847119e+01 1.694399e+01
C 5.000000e+00 1.989205e+01 1.443377e+01
C 5.000000e+00 2.060248e+01 1.317866e+01
C 5.000000e+00 1.989205e+01 1.192354e+01
C 5.000000e+00 2.060248e+01 1.066843e+01
C 5.000000e+00 1.847119e+01 1.192354e+01
C 5.000000e+00 1.989205e+01 9.413323e+00
C 5.000000e+00 2.060248e+01 8.158212e+00
C 5.000000e+00 1.776076e+01 1.066843e+01
C 5.000000e+00 1.847119e+01 9.413323e+00
C 5.000000e+00 1.989205e+01 6.903101e+00
C 5.000000e+00 2.060248e+01 5.647990e+00
C 5.000000e+00 1.776076e+01 8.158212e+00
C 5.000000e+00 1.847119e+01 6.903101e+00
C 5.000000e+00 1.989205e+01 4.392879e+00
C 5.000000e+00 2.060248e+01 3.137768e+00
C 5.000000e+00 1.776076e+01 5.647990e+00
C 5.000000e+00 1.847119e+01 4.392879e+00
C 5.000000e+00 1.989205e+01 1.882658e+00
C 5.000000e+00 2.060248e+01 6.275467e-01
C 5.000000e+00 1.776076e+01 3.137768e+00
C 5.000000e+00 1.847119e+01 1.882658e+00
C 5.000000e+00 1.776076e+01 6.275467e-01
C 5.000000e+00 2.415463e+01 2.447465e+01
C 5.000000e+00 2.486506e+01 2.321954e+01
C 5.000000e+00 2.273377e+01 2.447465e+01
C 5.000000e+00 2.415463e+01 2.196443e+01
C 5.000000e+00 2.486506e+01 2.070932e+01
C 5.000000e+00 2.202334e+01 2.321954e+01
C 5.000000e+00 2.273377e+01 2.196443e+01
C 5.000000e+00 2.415463e+01 1.945421e+01
C 5.000000e+00 2.486506e+01 1.819910e+01
C 5.000000e+00 2.202334e+01 2.070932e+01
C 5.000000e+00 2.273377e+01 1.945421e+01
C 5.000000e+00 2.415463e+01 1.694399e+01
C 5.000000e+00 2.486506e+01 1.568888e+01
C 5.000000e+00 2.202334e+01 1.819910e+01
C 5.000000e+00 2.273377e+01 1.694399e+01
C 5.000000e+00 2.415463e+01 1.443377e+01
C 5.000000e+00 2.486506e+01 1.317866e+01
C 5.000000e+00 2.202334e+01 1.568888e+01
C 5.000000e+00 2.273377e+01 1.443377e+01
C 5.000000e+00 2.415463e+01 1.192354e+01
C 5.000000e+00 2.486506e+01 1.066843e+01
C 5.000000e+00 2.202334e+01 1.317866e+01
C 5.000000e+00 2.273377e+01 1.192354e+01
C 5.000000e+00 2.415463e+01 9.413323e+00
C 5.000000e+00 2.486506e+01 8.158212e+00
C 5.000000e+00 2.202334e+01 1.066843e+01
C 5.000000e+00 2.273377e+01 9.413323e+00
C 5.000000e+00 2.415463e+01 6.903101e+00
C 5.000000e+00 2.486506e+01 5.647990e+00
C 5.000000e+00 2.202334e+01 8.158212e+00
C 5.000000e+00 2.273377e+01 6.903101e+00
C 5.000000e+00 2.415463e+01 4.392879e+00
C 5.000000e+00 2.486506e+01 3.137768e+00
C 5.000000e+00 2.202334e+01 5.647990e+00
C 5.000000e+00 2.273377e+01 4.392879e+00
C 5.000000e+00 2.415463e+01 1.882658e+00
C 5.000000e+00 2.486506e+01 6.275467e-01
C 5.000000e+00 2.202334e+01 3.137768e+00
C 5.000000e+00 2.273377e+01 1.882658e+00
C 5.000000e+00 2.202334e+01 6.275467e-01
H 5.000000e+00 7.654810e+00 1.597142e+01
H 5.000000e+00 6.784450e+00 1.443377e+01
H 5.000000e+00 7.654810e+00 1.289611e+01
H 5.000000e+00 8.915740e+00 1.066843e+01
H 5.000000e+00 1.191739e+01 1.597142e+01
H 5.000000e+00 9.395530e+00 1.597142e+01
H 5.000000e+00 9.786100e+00 9.130776e+00
H 5.000000e+00 1.104703e+01 6.903101e+00
H 5.000000e+00 1.191739e+01 5.365443e+00
H 5.000000e+00 1.617997e+01 1.597142e+01
H 5.000000e+00 1.365811e+01 1.597142e+01
H 5.000000e+00 1.578940e+01 9.130776e+00
H 5.000000e+00 1.452847e+01 6.903101e+00
H 5.000000e+00 1.365811e+01 5.365443e+00
H 5.000000e+00 1.792069e+01 1.597142e+01
H 5.000000e+00 1.879105e+01 1.443377e+01
H 5.000000e+00 1.792069e+01 1.289611e+01
H 5.000000e+00 1.665976e+01 1.066843e+01
CELL_PARAMETERS
10.000000 0.000000 0.0000000
0.0000000 25.57550 0.0000000
0.0000000 0.000000 25.102200
K_POINTS {automatic}
1 6 6 0 0 0
--
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
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