[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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