[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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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