[Pw_forum] Relaxed Graphene Nanoribbon
Arles V. Gil Rebaza
arvifis at gmail.com
Mon May 9 16:44:24 CEST 2011
Your unit cell vectors are wrong, because many atoms positions are out the
unit cell..!! futhermore, why do you put 25 1 1 k-points...?? remember that
the reciprocal space is inversely proportional to real space....!!!
Best.
PhD std. Arles V. Gil Rebaza
Instituto de Física de La Plata
La Plata-Argentina
2011/5/9 mousumi uk <larikamonu at gmail.com>
> 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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--
###---------> Arles V. <---------###
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