<div dir="ltr"><span style="font-family:verdana,sans-serif">Please, have a look to the <font face="verdana,sans-serif">documentation: QE/Doc/INPUT_PW.txt, you will certainly find it. (lspinorb = .true)<br>Good luck </font></span><br style="font-family:verdana,sans-serif">
<br><div class="gmail_quote">2012/3/17 ramzi alaya <span dir="ltr"><<a href="mailto:ramzialaya@hotmail.fr">ramzialaya@hotmail.fr</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p style="MARGIN:0cm 0cm 10pt" class="MsoNormal"><span lang="EN-US"><font size="3"><font face="Calibri">Dear all,<u></u><u></u><u></u></font></font></span></p>
<p style="MARGIN:0cm 0cm 10pt" class="MsoNormal"><span lang="EN-US"><font size="3"><font face="Calibri">How can the spin–orbit coupling take into account in calculations? do exist <span> </span>any parameter in input file.<u></u><u></u></font></font></span></p>
<p style="MARGIN:0cm 0cm 10pt" class="MsoNormal"><span lang="EN-US"><font size="3"><font face="Calibri">This is the input file for the "scf" calculation<u></u><u></u></font></font></span></p><pre><span lang="EN-US">&control<u></u><u></u></span></pre>
<pre><span lang="EN-US"><u></u> <u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>calculation = 'scf'<u></u><u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>restart_mode = 'from_scratch'<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>tstress = .true.,<span> </span><u></u><u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>tprnfor = .true.,<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>prefix='810-28',<u></u><u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>pseudo_dir='./',<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>outdir='./',<u></u><u></u></span></pre>
<pre><span lang="EN-US">/<u></u><u></u></span></pre><pre><span lang="EN-US">&system<u></u><u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>ibrav=<span> </span>2, celldm(1) =11.850000<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>nat=<span> </span>2, ntyp= 2,<u></u><u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>ecutwfc =100.0, ecutrho=400.0,<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><u></u> <u></u></span></pre><pre><span lang="EN-US">/<u></u><u></u></span></pre>
<pre><span lang="EN-US">&electrons<u></u><u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>diagonalization='david'<u></u><u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>mixing_beta = 0.7<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>conv_thr =<span> </span>1.0d-7<u></u><u></u></span></pre>
<pre><span lang="EN-US">/<u></u><u></u></span></pre><pre><span lang="EN-US">ATOMIC_SPECIES<u></u><u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"> <span> </span>al<span> </span>26.9815<span> </span>al_pz.upf<u></u><u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>bi<span> </span>208.980<span> </span>bi_pz.upf<u></u><u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre>
<pre><span lang="EN-US">ATOMIC_POSITIONS <u></u><u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>al<span> </span>0.00000<span> </span>0.00000<span> </span>0.00000<u></u><u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>bi<span> </span>0.25000<span> </span>0.25000<span> </span>0.25000<u></u><u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre><pre style="LINE-HEIGHT:150%">
<span lang="EN-US">K_POINTS automatic<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US">8 8 8 0 0 0<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><u></u> <u></u></span></pre>
<p style="MARGIN:0cm 0cm 10pt" class="MsoNormal"><span lang="EN-US"><font size="3"><font face="Calibri">This is the input file for the "nscf" calculation<u></u><u></u></font></font></span></p><pre><span lang="EN-US">&control<u></u><u></u></span></pre>
<pre><span lang="EN-US"><u></u> <u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>calculation = 'nscf'<u></u><u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>restart_mode = 'from_scratch'<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>tstress = .true.,<span> </span><u></u><u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>tprnfor = .true.,<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>prefix='810-28',<u></u><u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>pseudo_dir='./',<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>outdir='./',<u></u><u></u></span></pre>
<pre><span lang="EN-US">/<u></u><u></u></span></pre><pre><span lang="EN-US">&system<u></u><u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>ibrav=<span> </span>2, celldm(1) =11.850000<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>nat=<span> </span>2, ntyp= 2, nbnd = 8, <u></u><u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>ecutwfc =100.0, ecutrho=400.0,<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><u></u> <u></u></span></pre><pre><span lang="EN-US">/<u></u><u></u></span></pre>
<pre><span lang="EN-US">&electrons<u></u><u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>diagonalization='david'<u></u><u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>mixing_beta = 0.7<u></u><u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>conv_thr =<span> </span>1.0d-7<u></u><u></u></span></pre>
<pre><span lang="EN-US">/<u></u><u></u></span></pre><pre><span lang="EN-US">ATOMIC_SPECIES<u></u><u></u></span></pre><pre><span lang="EN-US"><u></u> <u></u></span></pre><pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span>al<span> </span>26.9815<span> </span>al_pz.upf<u></u><u></u></span></pre>
<pre style="LINE-HEIGHT:150%"><span lang="EN-US"><span> </span></span>bi<span> </span>208.980<span> </span>bi_pz.upf</pre><pre><u></u> <u></u></pre><pre><u></u> <u></u></pre><pre>ATOMIC_POSITIONS </pre><pre><u></u> <u></u></pre>
<pre style="LINE-HEIGHT:150%"><span> </span>al<span> </span>0.00000<span> </span>0.00000<span> </span>0.00000</pre><pre style="LINE-HEIGHT:150%"><span> </span>bi<span> </span>0.25000<span> </span>0.25000<span> </span>0.25000</pre>
<pre><u></u> <u></u></pre><pre style="LINE-HEIGHT:150%">K_POINTS </pre><pre style="LINE-HEIGHT:150%">21</pre><pre style="LINE-HEIGHT:150%">0.0000<span> </span>0.5000<span> </span>1.0000</pre><pre style="LINE-HEIGHT:150%">
0.1000<span> </span>0.5000<span> </span>0.9000</pre><pre style="LINE-HEIGHT:150%">0.2000<span> </span>0.5000<span> </span>0.8000</pre><pre style="LINE-HEIGHT:150%">0.3000<span> </span>0.5000<span> </span>0.7000</pre>
<pre style="LINE-HEIGHT:150%">0.4000<span> </span>0.5000<span> </span>0.6000</pre><pre style="LINE-HEIGHT:150%">0.5000<span> </span>0.5000<span> </span>0.5000</pre><pre style="LINE-HEIGHT:150%">0.4000<span> </span>0.4000<span> </span>0.4000</pre>
<pre style="LINE-HEIGHT:150%">0.3000<span> </span>0.3000<span> </span>0.3000</pre><pre style="LINE-HEIGHT:150%">0.2000<span> </span>0.2000<span> </span>0.2000</pre><pre style="LINE-HEIGHT:150%">0.1000<span> </span>0.1000<span> </span>0.1000</pre>
<pre style="LINE-HEIGHT:150%">0.0000<span> </span>0.0000<span> </span>0.0000</pre><pre style="LINE-HEIGHT:150%">0.0000<span> </span>0.0000<span> </span>0.1000</pre><pre style="LINE-HEIGHT:150%">0.0000<span> </span>0.0000<span> </span>0.2000</pre>
<pre style="LINE-HEIGHT:150%">0.0000<span> </span>0.0000<span> </span>0.3000</pre><pre style="LINE-HEIGHT:150%">0.0000<span> </span>0.0000<span> </span>0.4000</pre><pre style="LINE-HEIGHT:150%">0.0000<span> </span>0.0000<span> </span>0.5000</pre>
<pre style="LINE-HEIGHT:150%">0.0000<span> </span>0.0000<span> </span>0.6000</pre><pre style="LINE-HEIGHT:150%">0.0000<span> </span>0.0000<span> </span>0.7000</pre><pre style="LINE-HEIGHT:150%">0.0000<span> </span>0.0000<span> </span>0.8000</pre>
<pre style="LINE-HEIGHT:150%">0.0000<span> </span>0.0000<span> </span>0.9000</pre><pre style="LINE-HEIGHT:150%">0.0000<span> </span>0.0000<span> </span>1.0000</pre><pre style="LINE-HEIGHT:150%"><u></u> <u></u></pre>
<p style="LINE-HEIGHT:normal;MARGIN:0cm 0cm 5.25pt;BACKGROUND:white" class="MsoNormal"><span style="FONT-FAMILY:'Verdana','sans-serif';COLOR:#2a2a2a;FONT-SIZE:12pt">***********************************************************</span><span style="FONT-FAMILY:'Tahoma','sans-serif';COLOR:#2a2a2a;FONT-SIZE:10pt"><br>
</span><span style="FONT-FAMILY:'Arial','sans-serif';COLOR:#2a2a2a;FONT-SIZE:10pt">Ramzi Alaya<u></u><u></u></span></p>
<p style="LINE-HEIGHT:normal;MARGIN:0cm 0cm 5.25pt;BACKGROUND:white" class="MsoNormal"><span style="FONT-FAMILY:'Arial','sans-serif';COLOR:#2a2a2a;FONT-SIZE:10pt">E-mail : <a href="mailto:ramzialaya@hotmail.fr" target="_blank">ramzialaya@hotmail.fr</a><br>
Faculté des Sciences de Gabès, Cité Erriadh 6072 Gabès- Tunisie<br>Unité de Recherche sur les Hétéro-Epitaxies et Applications</span><span style="FONT-FAMILY:'Tahoma','sans-serif';COLOR:#2a2a2a;FONT-SIZE:10pt"><u></u><u></u></span></p>
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<br></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><font><span style="font-family:verdana,sans-serif">==============================================</span><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">Abdesalem HOUARI</span><br style="font-family:verdana,sans-serif">
<span style="font-family:verdana,sans-serif">-------------------------------------------------------------------------------------------</span><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">Department of physics, Theoretical Physics Laboratory</span><br style="font-family:verdana,sans-serif">
<span style="font-family:verdana,sans-serif">University of Bejaia-06000. Algeria.</span><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">E-mail: </span><a style="font-family:verdana,sans-serif" href="http://fr.mc274.mail.yahoo.com/mc/compose?to=abdeslam.houari@univ-bejaia.dz" target="_blank">abdeslam.houari@univ-bejaia.dz</a><span style="font-family:verdana,sans-serif"> & </span><a style="font-family:verdana,sans-serif" href="http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam@yahoo.fr" target="_blank">habdeslam@gmail.com</a><br style="font-family:verdana,sans-serif">
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