<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt"><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="color: rgb(0, 0, 0); font-size: 16px; background-color: transparent; font-style: normal;"><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 class="hps">using the approximation</span> <span class="hps">LDA-1</span><span class="hps">/2.</span><br></span></pre><div><span style="font-family: tahoma,new york,times,serif;"><span><span id="result_box" class="" lang="en"><span class="hps">I started with</span> <span class="hps">a pseudo</span><span
class="atn">-</span><span>relativistic:</span> <span class="hps">Zn.rel</span>-pz-dn-<span class="hps">rrkjus_psl.0.2.2.UPF</span> <span>and </span><span class="atn"></span><span>Se.rel-pz-</span><span class="hps">n-rrkjus_psl.0.2.UPF</span><span>.</span><br><span class="hps">the</span><span class="hps"></span> <span class="hps">scf</span> <span class="hps">calculation stop with </span><span class="hps">following error</span><span class="">:</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.<br><br></span></pre></div><div><span style="font-family: tahoma,new york,times,serif;"><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; background-color: transparent; font-style: normal;"><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="color: rgb(0, 0, 0); font-size: 16px; background-color: transparent; font-style: normal;"><span style="font-family: tahoma,new york,times,serif;"><span>Faculty of Science<br></span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; background-color: transparent; font-style: normal;"><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></div></body></html>