[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
to.



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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