<div dir="ltr">Dear All<div><br></div><div>Hi,</div><div><br></div><div>I would like to know that is it possible to calculate the whole BZ electron dispersion relation by QE according to following?</div><div>I will deeply appreciate you if answer my question.</div>
<div><br></div><div>Best Regard,</div><div><br></div><div>~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~</div><div><span style="font-family:arial,sans-serif;font-size:13px"> &CONTROL</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">       calculation = 'bands',</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">      restart_mode = 'from_scratch',</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">        pseudo_dir = './pseudo/',</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">            outdir = './tmp/',</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">            prefix = 'slg',</span><br style="font-family:arial,sans-serif;font-size:13px"><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px"> /</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px"> &SYSTEM</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">             ibrav = 4,</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">                 a = 2.439,</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">                 c = 10</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">               nat = 2,</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">              ntyp = 1,</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">           ecutwfc = 40,</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">              nosym=.TRUE.</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">              noinv=.TRUE.</span><br style="font-family:arial,sans-serif;font-size:13px"><br style="font-family:arial,sans-serif;font-size:13px"><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px"> /</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px"> &ELECTRONS</span><br style="font-family:arial,sans-serif;font-size:13px">
<br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px"> /</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">ATOMIC_SPECIES</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">C 12.0107 C.pz-rrkjus.UPF</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">ATOMIC_POSITIONS {crystal}</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">C  0.333333333  0.666666666  0.500000000</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">C  0.666666666  0.333333333  0.500000000</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">K_POINTS {automatic}</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">  42 42 1   0 0 0</span><br>
</div><div><br></div><div>~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~</div><div><br></div><div>Pourya Ayria</div><div><a href="mailto:Pouryaayria@gmail.com">Pouryaayria@gmail.com</a> <br></div></div>