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 &gt; <a href="http://c.scf.in">c.scf.in</a> &lt;&lt; EOF<br> &amp;control<br>
    calculation=&#39;scf&#39;<br>    restart_mode=&#39;from_scratch&#39;,<br>    prefix=&#39;c&#39;<br>    pseudo_dir = &#39;/home/kaloni/hpc/espresso-4.1.2/pseudo&#39;,<br>    outdir=&#39;./&#39;<br> /<br>  &amp;system<br>
                       ibrav = 0,<br>                   celldm(1) = 1.8897261249935,<br>                         nat = 2,<br>                        ntyp = 1,<br>    ecutwfc =40.0<br>    occupations=&#39;smearing&#39;, smearing=&#39;cold&#39;, degauss=0.02<br>
 /<br> &amp;electrons<br>    startingwfc=&#39;random&#39;<br>    diagonalization=&#39;cg&#39;<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>$ECHO &quot;  running the scf calculation...\c&quot;<br>$PW_COMMAND &lt; <a href="http://c.scf.in">c.scf.in</a> &gt; c.scf.out<br>check_failure $?<br>$ECHO &quot; done&quot;<br>
<br># post-processing for charge density<br>cat &gt; <a href="http://c.pp_rho.in">c.pp_rho.in</a> &lt;&lt; EOF<br> &amp;inputpp<br>    prefix  = &#39;c&#39;<br>    outdir = &#39;./&#39;<br>    filplot = &#39;ccharge&#39;<br>
    plot_num= 0<br> /<br> &amp;plot<br>    nfile = 1<br>    filepp(1) = &#39;ccharge&#39;<br>    weight(1) = 1.0<br>    iflag = 2<br>    output_format = 2<br>    fileout = &#39;c.rho.dat&#39;<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>$ECHO &quot;  running pp.x to do a 2-d plot of the charge density...\c&quot;<br>$PP_COMMAND &lt; <a href="http://c.pp_rho.in">c.pp_rho.in</a> &gt; c.pp_rho.out<br>
check_failure $?<br>$ECHO &quot; done&quot;<br><br># plotrho<br>cat &gt; <a href="http://c.plotrho.in">c.plotrho.in</a> &lt;&lt; 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 &quot;  running plotrho.x to generate rho.ps...\c&quot;<br>
$PLOTRHO_COMMAND &lt; <a href="http://c.plotrho.in">c.plotrho.in</a> &gt; c.plotrho.out<br>$ECHO &quot; done&quot;<br><br># band structure calculation along high-symmetry lines<br>cat &gt; <a href="http://c.band.in">c.band.in</a> &lt;&lt; EOF<br>
 &amp;control<br>    calculation=&#39;bands&#39;<br>    pseudo_dir = &#39;/home/kaloni/hpc/espresso-4.1.2/pseudo/&#39;,<br>    outdir=&#39;./&#39;,<br>    prefix=&#39;c&#39;<br> /<br> &amp;system<br>                       ibrav = 0,<br>
                   celldm(1) = 1.8897261249935,<br>                         nat = 2,<br>                        ntyp = 1,<br>    ecutwfc =40.0<br>    occupations=&#39;smearing&#39;, smearing=&#39;cold&#39;, degauss=0.02<br>
 /<br> &amp;electrons<br>    startingwfc=&#39;random&#39;<br>    diagonalization=&#39;cg&#39;<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>$ECHO &quot;  running the band-structure calculation for C...\c&quot;<br>$PW_COMMAND &lt; <a href="http://c.band.in">c.band.in</a> &gt; c.band.out<br>
check_failure $?<br>$ECHO &quot; done&quot;<br><br># post-processing for band structure<br>cat &gt; <a href="http://c.bands.in">c.bands.in</a> &lt;&lt; EOF<br> &amp;inputpp<br>    prefix  = &#39;c&#39;<br>    outdir = &#39;./&#39;<br>
    filband = &#39;cbands.dat&#39;<br> /<br>EOF<br>$ECHO &quot;  running the post-processing for band structure...\c&quot;<br>$BANDS_COMMAND &lt; <a href="http://c.bands.in">c.bands.in</a> &gt; c.bands.out<br>check_failure $?<br>
$ECHO &quot; done&quot;<br><br># plotband.x<br>cat &gt; <a href="http://c.plotband.in">c.plotband.in</a> &lt;&lt; EOF<br>cbands.dat<br>-10.0 10<br>cbands.xmgr<br><a href="http://cbands.ps">cbands.ps</a><br>-3.14<br>1.0 3.14<br>
EOF<br>$ECHO &quot;  running plotband.x to generate cbands.ps...\c&quot;<br>$PLOTBAND_COMMAND &lt; <a href="http://c.plotband.in">c.plotband.in</a> &gt; c.plotband.out<br>check_failure $?<br>$ECHO &quot; done&quot;<br><br>
$ECHO<br>$ECHO &quot;$EXAMPLE_DIR: done&quot;<br><br><br><br><br>