[Pw_forum] Graphene Sheet with Antidots
Masoud
masoudnahali at gmail.com
Fri Sep 30 01:20:29 CEST 2011
Dear Swapnil
The charge density cutoff of C and H Norm-Conserving pseudo-potentials
should be set to a lower value say 4 times greater than plane-wave cutoff.
Then you can increase it to examine the convergence issue. I hope it helps.
Best Wishes
Masoud
----------------------------------------
Masoud Nahali, Ph. D Student
International School for Advanced Studies (SISSA)
Sharif University of Technology
P Save a Tree . . . Please don't print this e-mail unless you really need
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Swapnil wrote :
>
> 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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