Dear all,<br>I am calculating the band structure of graphene but ,unable to get it.<br>My input is as...<br># self-consistent calculation<br>cat > <a href="http://c.scf.in">c.scf.in</a> << EOF<br> &control<br>
calculation='scf'<br> restart_mode='from_scratch',<br> prefix='c'<br> pseudo_dir = '/home/kaloni/hpc/espresso-4.1.2/pseudo',<br> outdir='./'<br> /<br> &system<br>
ibrav = 0,<br> celldm(1) = 1.8897261249935,<br> nat = 2,<br> ntyp = 1,<br> ecutwfc =40.0<br> occupations='smearing', smearing='cold', degauss=0.02<br>
/<br> &electrons<br> startingwfc='random'<br> diagonalization='cg'<br> conv_thr = 1.0e-8<br> /<br>CELL_PARAMETERS cubic<br> 2.1304215583 -1.2299994602 0.0000000000<br> 0.0000000000 2.4599989204 0.0000000000<br>
0.0000000000 0.0000000000 7.0000000000<br><br> /<br>ATOMIC_SPECIES<br> C 12.0107 C.pz-vbc.UPF<br>ATOMIC_POSITIONS<br> C 0.0000000000 0.0000000000 0.0000000000<br> C 0.3333333333 0.6666666667 0.0000000000<br>
K_POINTS (AUTOMATIC)<br> 9 9 9 1 1 1<br>EOF<br>$ECHO " running the scf calculation...\c"<br>$PW_COMMAND < <a href="http://c.scf.in">c.scf.in</a> > c.scf.out<br>check_failure $?<br>$ECHO " done"<br>
<br># post-processing for charge density<br>cat > <a href="http://c.pp_rho.in">c.pp_rho.in</a> << EOF<br> &inputpp<br> prefix = 'c'<br> outdir = './'<br> filplot = 'ccharge'<br>
plot_num= 0<br> /<br> &plot<br> nfile = 1<br> filepp(1) = 'ccharge'<br> weight(1) = 1.0<br> iflag = 2<br> output_format = 2<br> fileout = 'c.rho.dat'<br> e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,<br>
e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,<br> nx=56, ny=40<br> /<br>EOF<br>$ECHO " running pp.x to do a 2-d plot of the charge density...\c"<br>$PP_COMMAND < <a href="http://c.pp_rho.in">c.pp_rho.in</a> > c.pp_rho.out<br>
check_failure $?<br>$ECHO " done"<br><br># plotrho<br>cat > <a href="http://c.plotrho.in">c.plotrho.in</a> << EOF<br>c.rho.dat<br><a href="http://c.rho.ps">c.rho.ps</a><br>n<br>0 0.09 6<br>EOF<br>$ECHO " running plotrho.x to generate rho.ps...\c"<br>
$PLOTRHO_COMMAND < <a href="http://c.plotrho.in">c.plotrho.in</a> > c.plotrho.out<br>$ECHO " done"<br><br># band structure calculation along high-symmetry lines<br>cat > <a href="http://c.band.in">c.band.in</a> << EOF<br>
&control<br> calculation='bands'<br> pseudo_dir = '/home/kaloni/hpc/espresso-4.1.2/pseudo/',<br> outdir='./',<br> prefix='c'<br> /<br> &system<br> ibrav = 0,<br>
celldm(1) = 1.8897261249935,<br> nat = 2,<br> ntyp = 1,<br> ecutwfc =40.0<br> occupations='smearing', smearing='cold', degauss=0.02<br>
/<br> &electrons<br> startingwfc='random'<br> diagonalization='cg'<br> conv_thr = 1.0e-8<br> /<br>CELL_PARAMETERS cubic<br> 2.1304215583 -1.2299994602 0.0000000000<br> 0.0000000000 2.4599989204 0.0000000000<br>
0.0000000000 0.0000000000 7.0000000000<br> /<br>ATOMIC_SPECIES<br> C 12.0107 C.pz-vbc.UPF<br>ATOMIC_POSITIONS<br> C 0.0000000000 0.0000000000 0.0000000000<br> C 0.3333333333 0.6666666667 0.0000000000<br>
K_POINTS<br> 61<br> 0.000000000 0.000000000 0.000000000 1.0<br> 0.016666666 0.026838318 0.000000000 1.0<br> 0.033333333 0.053676635 0.000000000 1.0<br> 0.049999999 0.080514952 0.000000000 1.0<br>
0.066666666 0.107353270 0.000000000 1.0<br> 0.083333332 0.134191587 0.000000000 1.0<br> 0.099999999 0.161029905 0.000000000 1.0<br> 0.116666665 0.187868222 0.000000000 1.0<br>
0.133333332 0.214706540 0.000000000 1.0<br> 0.149999999 0.241544857 0.000000000 1.0<br> 0.166666665 0.268383175 0.000000000 1.0<br> 0.183333332 0.295221493 0.000000000 1.0<br>
0.199999998 0.322059810 0.000000000 1.0<br> 0.216666664 0.348898127 0.000000000 1.0<br> 0.233333331 0.375736445 0.000000000 1.0<br> 0.249999997 0.402574762 0.000000000 1.0<br>
0.266666664 0.429413080 0.000000000 1.0<br> 0.283333330 0.456251397 0.000000000 1.0<br> 0.299999997 0.483089715 0.000000000 1.0<br> 0.316666663 0.509928032 0.000000000 1.0<br>
0.333333330 0.536766350 0.000000000 1.0<br> 0.341666663 0.524315857 0.000000000 1.0<br> 0.349999997 0.511865365 0.000000000 1.0<br> 0.358333330 0.499414872 0.000000000 1.0<br>
0.366666664 0.486964380 0.000000000 1.0<br> 0.374999998 0.474513887 0.000000000 1.0<br> 0.383333331 0.462063395 0.000000000 1.0<br> 0.391666664 0.449612902 0.000000000 1.0<br>
0.399999998 0.437162410 0.000000000 1.0<br> 0.408333332 0.424711917 0.000000000 1.0<br> 0.416666665 0.412261425 0.000000000 1.0<br> 0.424999999 0.399810932 0.000000000 1.0<br>
0.433333332 0.387360440 0.000000000 1.0<br> 0.441666665 0.374909948 0.000000000 1.0<br> 0.449999999 0.362459455 0.000000000 1.0<br> 0.458333332 0.350008963 0.000000000 1.0<br>
0.466666666 0.337558470 0.000000000 1.0<br> 0.474999999 0.325107977 0.000000000 1.0<br> 0.483333333 0.312657485 0.000000000 1.0<br> 0.491666667 0.300206993 0.000000000 1.0<br>
0.500000000 0.287756500 0.000000000 1.0<br> 0.475000000 0.273368675 0.000000000 1.0<br> 0.450000000 0.258980850 0.000000000 1.0<br> 0.425000000 0.244593025 0.000000000 1.0<br>
0.400000000 0.230205200 0.000000000 1.0<br> 0.375000000 0.215817375 0.000000000 1.0<br> 0.350000000 0.201429550 0.000000000 1.0<br> 0.325000000 0.187041725 0.000000000 1.0<br>
0.300000000 0.172653900 0.000000000 1.0<br> 0.275000000 0.158266075 0.000000000 1.0<br> 0.250000000 0.143878250 0.000000000 1.0<br> 0.225000000 0.129490425 0.000000000 1.0<br>
0.200000000 0.115102600 0.000000000 1.0<br> 0.175000000 0.100714775 0.000000000 1.0<br> 0.150000000 0.086326950 0.000000000 1.0<br> 0.125000000 0.071939125 0.000000000 1.0<br>
0.100000000 0.057551300 0.000000000 1.0<br> 0.075000000 0.043163475 0.000000000 1.0<br> 0.050000000 0.028775650 0.000000000 1.0<br> 0.025000000 0.014387825 0.000000000 1.0<br>
0.000000000 0.000000000 0.000000000 1.0<br><br>EOF<br>$ECHO " running the band-structure calculation for C...\c"<br>$PW_COMMAND < <a href="http://c.band.in">c.band.in</a> > c.band.out<br>
check_failure $?<br>$ECHO " done"<br><br># post-processing for band structure<br>cat > <a href="http://c.bands.in">c.bands.in</a> << EOF<br> &inputpp<br> prefix = 'c'<br> outdir = './'<br>
filband = 'cbands.dat'<br> /<br>EOF<br>$ECHO " running the post-processing for band structure...\c"<br>$BANDS_COMMAND < <a href="http://c.bands.in">c.bands.in</a> > c.bands.out<br>check_failure $?<br>
$ECHO " done"<br><br># plotband.x<br>cat > <a href="http://c.plotband.in">c.plotband.in</a> << EOF<br>cbands.dat<br>-10.0 10<br>cbands.xmgr<br><a href="http://cbands.ps">cbands.ps</a><br>-3.14<br>1.0 3.14<br>
EOF<br>$ECHO " running plotband.x to generate cbands.ps...\c"<br>$PLOTBAND_COMMAND < <a href="http://c.plotband.in">c.plotband.in</a> > c.plotband.out<br>check_failure $?<br>$ECHO " done"<br><br>
$ECHO<br>$ECHO "$EXAMPLE_DIR: done"<br><br><br><br><br>