[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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