<div dir="ltr"><div><font size="4">hi</font></div><div><font size="4">dear Halima</font></div><div><br></div><div><div style="font-family:Helvetica;font-size:medium">The input for nscf would be more explicative, since the dos.x run is just a post-processing of the data produced at the</div>
<div style="font-family:Helvetica;font-size:medium">pw.x level.</div><div style="font-family:Helvetica;font-size:medium"><br></div><div style="font-family:Helvetica;font-size:medium">However, it seems to me that:</div><div style="font-family:Helvetica;font-size:medium">
- you did not include "empty" bands, so you obtain zero DOS at E > 0</div><div style="font-family:Helvetica;font-size:medium">insert this nscf input file. i hope your problem will be solved.</div><div style="font-family:Helvetica;font-size:medium">
<br></div><div style="font-family:Helvetica;font-size:medium"><br></div><div><div><font face="Helvetica" size="3" color="#ff9900">&control</font></div><div><font face="Helvetica" size="3" color="#ff9900"> calculation ='nscf'</font></div>
<div><font face="Helvetica" size="3" color="#ff9900"> prefix='Guallium'</font></div><div><font face="Helvetica" size="3" color="#ff9900"> pseudo_dir = '/home/halima/quatumespre/Nouveau dossier/GaN/couche'</font></div>
<div><font face="Helvetica" size="3" color="#ff9900"> outdir= '/home/halima/quatumespre/Nouveau dossier/GaN/couche'</font></div><div><font face="Helvetica" size="3" color="#ff9900">/</font></div><div><font face="Helvetica" size="3" color="#ff9900">&system</font></div>
<div><font face="Helvetica" size="3" color="#ff9900"> ibrav=4,celldm(1)=12.245,celldm(2)=6.122,celldm(3)=2.00,nat=8, ntyp=2,</font><font face="Helvetica" size="3" color="#ff0000"> nbnd=32</font><font face="Helvetica" size="3" color="#ff9900"> </font></div>
<div><font face="Helvetica" size="3" color="#ff9900"> ecutwfc = 30.0, ecutrho = 400, </font></div><div><font face="Helvetica" size="3" color="#ff9900"> occupations='smearing', smearing='gauss', degauss=0.01,</font></div>
<div><font face="Helvetica" size="3" color="#ff9900"> /</font></div><div><font face="Helvetica" size="3" color="#ff9900"> &electrons</font></div><div><font face="Helvetica" size="3" color="#ff9900">/</font></div><div>
<font face="Helvetica" size="3" color="#ff9900">ATOMIC_SPECIES</font></div><div><font face="Helvetica" size="3" color="#ff9900">Ga 69.723 Ga.pbe-mt_fhi.UPF </font></div><div><font face="Helvetica" size="3" color="#ff9900">N 14.007 N.pbe-mt_fhi.UPF</font></div>
<div><font face="Helvetica" size="3" color="#ff9900">ATOMIC_POSITIONS </font></div><div><font face="Helvetica" size="3" color="#ff9900">Ga 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</font></div>
<div><font face="Helvetica" size="3" color="#ff9900">Ga 0.00000000 0.00000000 0.04476813 0.00000000 0.00000000 0.00000000</font></div><div><font face="Helvetica" size="3" color="#ff9900">Ga 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</font></div>
<div><font face="Helvetica" size="3" color="#ff9900">Ga 0.50000000 0.00000000 0.04476813 0.00000000 0.00000000 0.00000000</font></div><div><font face="Helvetica" size="3" color="#ff9900">N 0.16665000 0.66666667 0.03357610 0.00000000 0.00000000 0.00000000</font></div>
<div><font face="Helvetica" size="3" color="#ff9900">N 0.33333334 0.33330000 0.07834424 0.00000000 0.00000000 0.00000000</font></div><div><font face="Helvetica" size="3" color="#ff9900">N 0.66666666 0.66666667 0.03357610 0.00000000 0.00000000 0.00000000</font></div>
<div><font face="Helvetica" size="3" color="#ff9900">N 0.83333334 0.33333333 0.07834424 0.00000000 0.00000000 0.00000000</font></div><div><font face="Helvetica" size="3" color="#ff9900"><br></font></div><div>
<font face="Helvetica" size="3" color="#ff9900">K_POINTS automatic</font></div><div><font face="Helvetica" size="3" color="#ff9900"> 12 12 12 0 0 0</font></div><div><font face="Helvetica" size="3" color="#ff9900"><br></font></div>
<div><font face="Helvetica" color="#ff9900" size="1"><br></font></div><div><font face="Helvetica" color="#000000" size="1">best regard</font></div><div><font face="Helvetica" color="#000000" size="1">ehsan targholi</font></div>
<div><font face="Helvetica" color="#000000" size="1">graduate student of iran university of science & technology</font></div><div style="font-family:Helvetica;font-size:medium"><br></div></div><div style="font-family:Helvetica;font-size:medium">
<br></div></div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sat, Nov 16, 2013 at 2:59 PM, Halima Zaari <span dir="ltr"><<a href="mailto:halimazaari@gmail.com" target="_blank">halimazaari@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><span lang="en"><span>I tried to</span> <span>make a calculation</span> <span>of</span> <span>GaN</span> <span>layer</span><span>,</span> <span>by plotting the</span> dos.<span>I found</span> <span>a</span> <span>behavior</span> <span>or I can</span> <span>not identify the</span> <span>valence band and</span> <span>the</span> <span>conduction</span> <span>band</span> <span>in</span> the <span>file</span> <span>out</span> <span>it gives me</span> <span>a value</span> <span>of</span> <span>Fermi level</span> <span>-3.4</span> <span>ev</span><br>
some one <span>can help me to</span> <span>explain this behavior</span> <span>or</span> this is <span>not</span> correct <span>at all</span> </span><br></div>thank in advance<span class="HOEnZb"><font color="#888888"><br clear="all">
<div><br>-- <br><div dir="ltr"><font color="#888888"><font face="georgia, serif" color="#ff0000">H.ZAARI</font><div><font face="georgia, serif">PhD Student in </font><span style="font-family:georgia,serif">laboratory of magnetism and physics of high energy</span></div>
<div><font face="georgia, serif">Faculty of Sciences in Rabat - Morocco</font></div>
<div><font face="georgia, serif">Email:<u> halimazaari<font color="#3366ff"><a href="mailto:boujnah.mourad@gmail.com" target="_blank">@gmail.com</a><br></font></u></font><br></div></font></div>
</div></font></span></div>
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