[Pw_forum] Relaxed Graphene Nanoribbon
mousumi uk
larikamonu at gmail.com
Mon May 9 15:57:33 CEST 2011
Your unit cell is wrong.... visualize your structure in xcrysden and correct
the CELL_PARAMETERS.
Best regards,
Mousumi
On Mon, May 9, 2011 at 6:36 AM, swapnil chandratre <
swapnil.chandratre at gmail.com> wrote:
> Hi,
>
> I have prepared an input file for a porous graphene nanoribbon, can anyone
> please comment if there are any errors with the file.
>
> &control
> calculation = 'relax'
> restart_mode = 'from_scratch'
> pseudo_dir = '/home/s/schandratre/Espresso/pseudo'
> outdir = '/home/s/schandratre/Espresso/run'
>
> /
> &system
>
> ibrav = 0
> nat=96
> ntyp=2
> ecutwfc=80.0
> ecutrho = 600.0
> occupations = 'smearing'
> degauss=0.02
> smearing = 'gaussian',
> /
> &electrons
> conv_thr = 1.0d-6,
> mixing_beta=0.3,
> /
> &ions
> ion_dynamics='damp'
> pot_extrapolation='second_order'
> wfc_extrapolation='second_order'
> /
>
> ATOMIC_SPECIES
> C 12.0000 C.pz-rrkjus.UPF
> H 1.00000 H.pz-rrkjus.UPF
>
> ATOMIC_POSITIONS {angstrom}
> C 2.841720 5.953494 5.000000
> C 3.552150 7.183995 5.000000
> C 1.420860 5.953494 5.000000
> C 2.841720 8.414496 5.000000
> C 3.552150 9.644997 5.000000
> C 0.710430 7.183995 5.000000
> C 1.420860 8.414496 5.000000
> C 2.841720 10.87550 5.000000
> C 3.552150 12.10600 5.000000
> C 0.710430 9.644997 5.000000
> C 1.420860 10.87550 5.000000
> C 2.841720 13.33650 5.000000
> C 3.552150 14.56700 5.000000
> C 0.710430 12.10600 5.000000
> C 1.420860 13.33650 5.000000
> C 0.710430 14.56700 5.000000
> H 3.392220 5.000000 5.000000
> H 0.870360 5.000000 5.000000
> H 3.001650 15.52049 5.000000
> H 1.260930 15.52049 5.000000
> C 7.104300 5.953494 5.000000
> C 7.814730 7.183995 5.000000
> C 5.683440 5.953494 5.000000
> C 7.104300 8.414496 5.000000
> C 4.973010 7.183995 5.000000
> C 5.683440 8.414496 5.000000
> C 7.104300 10.87550 5.000000
> C 7.814730 12.10600 5.000000
> C 4.973010 9.644997 5.000000
> C 5.683440 10.87550 5.000000
> C 7.104300 13.33650 5.000000
> C 7.814730 14.56700 5.000000
> C 4.973010 12.10600 5.000000
> C 5.683440 13.33650 5.000000
> C 4.973010 14.56700 5.000000
> H 7.654800 5.000000 5.000000
> H 5.132940 5.000000 5.000000
> H 7.264230 15.52049 5.000000
> H 5.523510 15.52049 5.000000
> C 11.36688 5.953494 5.000000
> C 12.07731 7.183995 5.000000
> C 9.946020 5.953494 5.000000
> C 11.36688 8.414496 5.000000
> C 12.07731 9.644997 5.000000
> C 9.235590 7.183995 5.000000
> C 11.36688 10.87550 5.000000
> C 12.07731 12.10600 5.000000
> C 11.36688 13.33650 5.000000
> C 12.07731 14.56700 5.000000
> C 9.235590 12.10600 5.000000
> C 9.946020 13.33650 5.000000
> C 9.235590 14.56700 5.000000
> H 11.91738 5.000000 5.000000
> H 9.395520 5.000000 5.000000
> H 11.52681 15.52049 5.000000
> H 9.786090 15.52049 5.000000
> C 15.62946 5.953494 5.000000
> C 16.33989 7.183995 5.000000
> C 14.20860 5.953494 5.000000
> C 15.62946 8.414496 5.000000
> C 16.33989 9.644997 5.000000
> C 13.49817 7.183995 5.000000
> C 14.20860 8.414496 5.000000
> C 15.62946 10.87550 5.000000
> C 16.33989 12.10600 5.000000
> C 13.49817 9.644997 5.000000
> C 14.20860 10.87550 5.000000
> C 15.62946 13.33650 5.000000
> C 16.33989 14.56700 5.000000
> C 13.49817 12.10600 5.000000
> C 14.20860 13.33650 5.000000
> C 13.49817 14.56700 5.000000
> H 16.17996 5.000000 5.000000
> H 13.65810 5.000000 5.000000
> H 15.78939 15.52049 5.000000
> H 14.04867 15.52049 5.000000
> C 19.89204 5.953494 5.000000
> C 20.60247 7.183995 5.000000
> C 18.47118 5.953494 5.000000
> C 19.89204 8.414496 5.000000
> C 20.60247 9.644997 5.000000
> C 17.76075 7.183995 5.000000
> C 18.47118 8.414496 5.000000
> C 19.89204 10.87550 5.000000
> C 20.60247 12.10600 5.000000
> C 17.76075 9.644997 5.000000
> C 18.47118 10.87550 5.000000
> C 19.89204 13.33650 5.000000
> C 20.60247 14.56700 5.000000
> C 17.76075 12.10600 5.000000
> C 18.47118 13.33650 5.000000
> C 17.76075 14.56700 5.000000
> H 20.44254 5.000000 5.000000
> H 17.92068 5.000000 5.000000
> H 20.05197 15.52049 5.000000
> H 18.31125 15.52049 5.000000
>
> CELL_PARAMETERS
> 19.200000 0.000000 0.000000
> 0.0000000 21.90350 0.000000
> 0.0000000 0.000000 10.00000
>
> K_POINTS {automatic}
> 25 1 1 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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>
>
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