[Pw_forum] Relaxed Graphene Nanoribbon
swapnil chandratre
swapnil.chandratre at gmail.com
Mon May 9 05:36:30 CEST 2011
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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