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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear All,<br>
<br>
I am a new user for QE.<br>
<br>
I would like to plot the Band Structure for MoS2. In order to do this, I first calculated the SCF, NSCF and BANDS calculations at the large number of K points. So I created the bands.dat using the band.x program.
<br>
<br>
It looks like as below:<br>
-----------------------------------<br>
&plot nbnd= 22, nks= 44 /<br>
0.491523 0.283781 0.000000<br>
-5.603 -5.569 -5.341 -5.307 0.986 1.102 1.930 2.026 2.529 2.813<br>
3.564 3.590 4.756 4.860 5.702 5.768 5.999 6.037 8.699 8.717<br>
9.161 9.291<br>
0.442371 0.255403 0.000000<br>
-5.662 -5.621 -5.369 -5.327 1.044 1.161 1.987 2.091 2.554 2.841<br>
3.594 3.619 4.760 4.902 5.667 5.730 5.910 6.001 8.692 8.715<br>
9.095 9.269<br>
0.393219 0.227025 0.000000<br>
-5.823 -5.771 -5.447 -5.387 1.202 1.327 2.152 2.280 2.611 2.906<br>
3.681 3.706 4.791 5.008 5.561 5.615 5.750 5.881 8.682 8.717<br>
8.935 9.215<br>
0.344066 0.198647 0.000000<br>
-6.057 -5.992 -5.560 -5.481 1.413 1.567 2.405 2.572 2.663 2.958<br>
3.823 3.847 4.869 5.165 5.388 5.430 5.650 5.778 8.696 8.747<br>
8.748 9.151<br>
0.294914 0.170269 0.000000<br>
-6.327 -6.252 -5.691 -5.594 1.592 1.822 2.712 2.715 2.939 2.961<br>
4.014 4.037 4.997 5.162 5.192 5.368 5.705 5.801 8.592 8.755<br>
8.820 9.096<br>
0.245762 0.141891 0.000000<br>
-6.602 -6.520 -5.827 -5.713 1.619 1.982 2.856 2.992 3.053 3.351<br>
4.243 4.265 4.907 4.928 5.157 5.604 5.902 5.980 8.519 8.866<br>
8.939 9.067<br>
0.196609 0.113512 0.000000<br>
-6.857 -6.771 -5.954 -5.826 1.481 1.938 3.137 3.186 3.392 3.780<br>
4.497 4.517 4.651 4.666 5.309 5.833 6.112 6.280 8.585 9.016<br>
9.083 9.092<br>
<br>
....<br>
...<br>
...<br>
<br>
---------------------<br>
<br>
When I use the plotband.x program, the postscript file is created. But it does not open as pdf.<br>
<br>
My input file for plotband.x is below:<br>
-------------<br>
Bulk_MoS2_NM_BANDS.dat<br>
-8.0 10.0<br>
Bulk_MoS2_NM_BANDS.gnuplot<br>
Bulk_MoS2_NM_BANDS.ps<br>
7.7085<br>
0.05 7.7085<br>
-------------<br>
<br>
The output file for plotband.x looks like:<br>
<br>
----------------------------------<br>
Input file > Reading 22 bands at 44 k-points<br>
Range: -7.3730 9.8400eV Emin, Emax > high-symmetry point: 0.4915 0.2838 0.0000 x coordinate 0.0000<br>
high-symmetry point: 0.0983 0.0568 0.0000 x coordinate 0.4540<br>
high-symmetry point: 0.4915 0.2838 0.0000 x coordinate 0.4540<br>
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.4540<br>
high-symmetry point: 0.0819 0.1419 0.0000 x coordinate 0.4540<br>
high-symmetry point: 0.0546 0.0946 0.0000 x coordinate 0.4540<br>
high-symmetry point: 0.3277 0.5676 0.0000 x coordinate 1.0002<br>
high-symmetry point: 0.3932 0.3973 0.0000 x coordinate 1.0002<br>
high-symmetry point: 0.4915 0.2838 0.0000 x coordinate 1.0002<br>
output file (xmgr) > bands in xmgr format written to file Bulk_MoS2_NM_BANDS.gnuplot
<br>
output file (ps) > Efermi > deltaE, reference E (for tics) n= 2 3<br>
0.4540492 0.4540492<br>
-7.237000 -5.603000<br>
NaN NaN<br>
n= 2 3<br>
0.4540492 0.4540492<br>
-5.603000 -7.373000<br>
NaN NaN<br>
n= 2 3<br>
0.4540492 0.4540492<br>
-7.373000 -7.095000<br>
NaN NaN<br>
n= 2 3<br>
0.4540492 0.4540492<br>
-7.095000 -7.247000<br>
NaN NaN<br>
...<br>
...<br>
...<br>
n= 2 3<br>
1.000185 1.000185<br>
9.449000 9.291000<br>
NaN NaN<br>
bands in PostScript format written to file Bulk_MoS2_NM_BANDS.ps <br>
------------------------------<br>
<br>
Why does not create the PostScript file properly ?<br>
<br>
Please help me.<br>
<br>
<div><i><span style="font-family: 'Times New Roman','serif'; color: black; font-size: 12pt;">-------
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<p class="MsoNormal" style="margin: 0cm 0cm 0pt;"><i><span style="font-family: 'Times New Roman','serif'; color: black; font-size: 12pt;"> Tsogbadrakh Namsrai </span></i></p>
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