[Pw_forum] Pw_forum Digest, Vol 36, Issue 23

Thaneshwor Kaloni tkaloni at gmail.com
Tue Jun 8 09:32:36 CEST 2010


Dear all,
I am calculating the band structure of graphene but ,unable to get it.
My input is as...
# self-consistent calculation
cat > c.scf.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='c'
    pseudo_dir = '/home/kaloni/hpc/espresso-4.1.2/pseudo',
    outdir='./'
 /
  &system
                       ibrav = 0,
                   celldm(1) = 1.8897261249935,
                         nat = 2,
                        ntyp = 1,
    ecutwfc =40.0
    occupations='smearing', smearing='cold', degauss=0.02
 /
 &electrons
    startingwfc='random'
    diagonalization='cg'
    conv_thr = 1.0e-8
 /
CELL_PARAMETERS cubic
    2.1304215583   -1.2299994602    0.0000000000
    0.0000000000    2.4599989204    0.0000000000
    0.0000000000    0.0000000000    7.0000000000

 /
ATOMIC_SPECIES
 C 12.0107  C.pz-vbc.UPF
ATOMIC_POSITIONS
 C     0.0000000000    0.0000000000  0.0000000000
 C     0.3333333333    0.6666666667  0.0000000000
K_POINTS (AUTOMATIC)
 9 9 9 1 1 1
EOF
$ECHO "  running the scf calculation...\c"
$PW_COMMAND < c.scf.in > c.scf.out
check_failure $?
$ECHO " done"

# post-processing for charge density
cat > c.pp_rho.in << EOF
 &inputpp
    prefix  = 'c'
    outdir = './'
    filplot = 'ccharge'
    plot_num= 0
 /
 &plot
    nfile = 1
    filepp(1) = 'ccharge'
    weight(1) = 1.0
    iflag = 2
    output_format = 2
    fileout = 'c.rho.dat'
    e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
    e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
    nx=56, ny=40
 /
EOF
$ECHO "  running pp.x to do a 2-d plot of the charge density...\c"
$PP_COMMAND < c.pp_rho.in > c.pp_rho.out
check_failure $?
$ECHO " done"

# plotrho
cat > c.plotrho.in << EOF
c.rho.dat
c.rho.ps
n
0 0.09 6
EOF
$ECHO "  running plotrho.x to generate rho.ps...\c"
$PLOTRHO_COMMAND < c.plotrho.in > c.plotrho.out
$ECHO " done"

# band structure calculation along high-symmetry lines
cat > c.band.in << EOF
 &control
    calculation='bands'
    pseudo_dir = '/home/kaloni/hpc/espresso-4.1.2/pseudo/',
    outdir='./',
    prefix='c'
 /
 &system
                       ibrav = 0,
                   celldm(1) = 1.8897261249935,
                         nat = 2,
                        ntyp = 1,
    ecutwfc =40.0
    occupations='smearing', smearing='cold', degauss=0.02
 /
 &electrons
    startingwfc='random'
    diagonalization='cg'
    conv_thr = 1.0e-8
 /
CELL_PARAMETERS cubic
    2.1304215583   -1.2299994602    0.0000000000
    0.0000000000    2.4599989204    0.0000000000
    0.0000000000    0.0000000000    7.0000000000
 /
ATOMIC_SPECIES
 C  12.0107  C.pz-vbc.UPF
ATOMIC_POSITIONS
 C     0.0000000000    0.0000000000  0.0000000000
 C     0.3333333333    0.6666666667  0.0000000000
K_POINTS
 61
            0.000000000      0.000000000      0.000000000      1.0
     0.016666666      0.026838318      0.000000000      1.0
     0.033333333      0.053676635      0.000000000      1.0
     0.049999999      0.080514952      0.000000000      1.0
     0.066666666      0.107353270      0.000000000      1.0
     0.083333332      0.134191587      0.000000000      1.0
     0.099999999      0.161029905      0.000000000      1.0
     0.116666665      0.187868222      0.000000000      1.0
     0.133333332      0.214706540      0.000000000      1.0
     0.149999999      0.241544857      0.000000000      1.0
     0.166666665      0.268383175      0.000000000      1.0
     0.183333332      0.295221493      0.000000000      1.0
     0.199999998      0.322059810      0.000000000      1.0
     0.216666664      0.348898127      0.000000000      1.0
     0.233333331      0.375736445      0.000000000      1.0
     0.249999997      0.402574762      0.000000000      1.0
     0.266666664      0.429413080      0.000000000      1.0
     0.283333330      0.456251397      0.000000000      1.0
     0.299999997      0.483089715      0.000000000      1.0
     0.316666663      0.509928032      0.000000000      1.0
     0.333333330      0.536766350      0.000000000      1.0
         0.341666663      0.524315857      0.000000000      1.0
     0.349999997      0.511865365      0.000000000      1.0
     0.358333330      0.499414872      0.000000000      1.0
     0.366666664      0.486964380      0.000000000      1.0
     0.374999998      0.474513887      0.000000000      1.0
     0.383333331      0.462063395      0.000000000      1.0
     0.391666664      0.449612902      0.000000000      1.0
     0.399999998      0.437162410      0.000000000      1.0
     0.408333332      0.424711917      0.000000000      1.0
     0.416666665      0.412261425      0.000000000      1.0
     0.424999999      0.399810932      0.000000000      1.0
     0.433333332      0.387360440      0.000000000      1.0
     0.441666665      0.374909948      0.000000000      1.0
     0.449999999      0.362459455      0.000000000      1.0
     0.458333332      0.350008963      0.000000000      1.0
     0.466666666      0.337558470      0.000000000      1.0
     0.474999999      0.325107977      0.000000000      1.0
     0.483333333      0.312657485      0.000000000      1.0
     0.491666667      0.300206993      0.000000000      1.0
     0.500000000      0.287756500      0.000000000      1.0
         0.475000000      0.273368675      0.000000000      1.0
     0.450000000      0.258980850      0.000000000      1.0
     0.425000000      0.244593025      0.000000000      1.0
     0.400000000      0.230205200      0.000000000      1.0
     0.375000000      0.215817375      0.000000000      1.0
     0.350000000      0.201429550      0.000000000      1.0
     0.325000000      0.187041725      0.000000000      1.0
     0.300000000      0.172653900      0.000000000      1.0
     0.275000000      0.158266075      0.000000000      1.0
     0.250000000      0.143878250      0.000000000      1.0
     0.225000000      0.129490425      0.000000000      1.0
     0.200000000      0.115102600      0.000000000      1.0
     0.175000000      0.100714775      0.000000000      1.0
     0.150000000      0.086326950      0.000000000      1.0
     0.125000000      0.071939125      0.000000000      1.0
     0.100000000      0.057551300      0.000000000      1.0
     0.075000000      0.043163475      0.000000000      1.0
     0.050000000      0.028775650      0.000000000      1.0
     0.025000000      0.014387825      0.000000000      1.0
     0.000000000      0.000000000      0.000000000      1.0

EOF
$ECHO "  running the band-structure calculation for C...\c"
$PW_COMMAND < c.band.in > c.band.out
check_failure $?
$ECHO " done"

# post-processing for band structure
cat > c.bands.in << EOF
 &inputpp
    prefix  = 'c'
    outdir = './'
    filband = 'cbands.dat'
 /
EOF
$ECHO "  running the post-processing for band structure...\c"
$BANDS_COMMAND < c.bands.in > c.bands.out
check_failure $?
$ECHO " done"

# plotband.x
cat > c.plotband.in << EOF
cbands.dat
-10.0 10
cbands.xmgr
cbands.ps
-3.14
1.0 3.14
EOF
$ECHO "  running plotband.x to generate cbands.ps...\c"
$PLOTBAND_COMMAND < c.plotband.in > c.plotband.out
check_failure $?
$ECHO " done"

$ECHO
$ECHO "$EXAMPLE_DIR: done"
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