<div dir="ltr">May be this will be of help <a href="http://qe-forge.org/pipermail/pw_forum/2013-January/100744.html">http://qe-forge.org/pipermail/pw_forum/2013-January/100744.html</a></div><div class="gmail_extra"><br><br>
<div class="gmail_quote">On Tue, Apr 9, 2013 at 6:02 PM, farouk boutaiba <span dir="ltr"><<a href="mailto:boutaiba_f@yahoo.fr" target="_blank">boutaiba_f@yahoo.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="font-size:12pt;font-family:arial,helvetica,sans-serif"><div><span style="font-family:tahoma,new york,times,serif"><span><span><span><span><span>Dear all;</span></span></span></span></span></span></div><div style="font-style:normal;font-size:16px;background-color:transparent">
<span style="font-family:tahoma,new york,times,serif"><br></span></div><pre><span style="font-family:tahoma,new york,times,serif"><span><span>I am trying to calculate band gap of ZnSe in hexagonal phases including spin orbite interaction, </span></span><span>using the approximation</span> <span>LDA-1</span><span>/2.</span><br>
</span></pre><div><span style="font-family:tahoma,new york,times,serif"><span><span lang="en"><span>I started with</span> <span>a pseudo</span><span>-</span><span>relativistic:</span> <span>Zn.rel</span>-pz-dn-<span>rrkjus_psl.0.2.2.UPF</span> <span>and </span><span></span><span>Se.rel-pz-</span><span>n-rrkjus_psl.0.2.UPF</span><span>.</span><br>
<span>the</span><span></span> <span>scf</span> <span>calculation stop with </span><span>following error</span><span>:</span></span> <br></span></span><pre><span style="font-family:tahoma,new york,times,serif">iteration # 1 ecut= 80.00 Ry beta=0.70<br>
Davidson diagonalization with overlap<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine cdiaghg (263):<br> S matrix not positive definite<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br> stopping ...<br><br><span style="text-decoration:underline">the input file is:</span><br> <br>&control<br> calculation='scf'<br>
restart_mode='from_scratch',<br> tstress = .true.<br> tprnfor = .true.<br> prefix='znse-2h',<br> pseudo_dir = '/home/espresso-5.0.1/pseudo/',<br> outdir='/home/tmp/'<br>
nstep= 3<br> /<br> &system<br> ibrav= 4, celldm(1) =7.437,celldm(3) =1.642, nat= 4, ntyp= 2,<br> ecutwfc =80.0,<br> lspinorb=.true.,<br> noncolin=.true.,<br> starting_magnetization=0.0,<br> occupations='smearing',<br>
degauss=0.02,<br> smearing='mp',<br> ecutrho =600.0,<br> /<br> &electrons<br> diagonalization='david'<br> conv_thr =1.0e-7<br> mixing_beta = 0.7<br> /<br>ATOMIC_SPECIES<br> Zn 65.38 Zn.LDA.1.665.UPF<br>
Se 78.96 Se.LDA.3.42.UPF<br>ATOMIC_POSITIONS crystal<br>Zn 0.00000000 0.00000000 0.00000000 <br>Zn 0.33333333 0.66666667 0.50000000 <br>Se 0.00000000 0.00000000 0.37500000 <br>Se 0.33333333 0.66666667 0.87500000 <br>
K_POINTS (automatic)<br> 8 8 6 1 1 1<br><br><br>Thanks in
advance.<span class="HOEnZb"><font color="#888888"><br><br></font></span></span></pre></div><span class="HOEnZb"><font color="#888888"><div><span style="font-family:tahoma,new york,times,serif"><br></span></div><div style="font-style:normal;font-size:16px;background-color:transparent">
<span style="font-family:tahoma,new york,times,serif">BOUTAIBA Farouk</span></div><div><span style="font-family:tahoma,new york,times,serif">Department of Physics<br></span></div><div style="font-style:normal;font-size:16px;background-color:transparent">
<span style="font-family:tahoma,new york,times,serif"><span>Faculty of Science<br></span></span></div><div style="font-style:normal;font-size:16px;background-color:transparent"><span style="font-family:tahoma,new york,times,serif"><span>University of Science and Technology of Oran</span></span></div>
<div><span style="font-family:tahoma,new york,times,serif">Oran Algeria</span><br></div></font></span></div></div><br>_______________________________________________<br>
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Mohnish Pandey,<br>PhD Student,<br>Center for Atomic Scale Materials Design,<br>Department of Physics,<br>Technical University of Denmark<br><div>-----------------------------------------------------------------</div>
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