<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">If there is no model/structure problem, then you can try to set <span style="color: rgb(0, 0, 255);">diagonalization='cg'</span> in<span style="color: rgb(0, 0, 255);"> &electrons</span> namelist, although this method will decrease the calculation speed due to the poor parallel performance.<br><br><div>--<br>GAO Zhe<br>CMC Lab, Materials Science & Engineering Department,<br>Seoul National University, South Korea<br>        
 </div><div id="divNeteaseMailCard"></div><br>At 2012-07-18 13:30:15,"bamidele ibrahim" <bamideleibrahim@yahoo.com> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear all,</span></div><div><span>  I am running scf calculation  and relax with the input file below: </span></div><br>&control<br>  calculation = 'relax',<br>  prefix='MgSe'<br>  pseudo_dir='/home/adetunji/espresso-4.3/pslibrary.0.2.5/pz/PSEUDOPOTENTIALS',<br>  outdir='./',<br>/<br>&system<br>  ibrav=0,<br>  nat=8, <br>  celldm(1)= 11.32, <br>  ntyp=2, <br>  ecutwfc = 50.0,<br>/<br>&electrons<br> mixing_beta = 0.9<br> conv_thr = 1.0d-9<br>/<br>&ions<br>ion_dynamics ='bfgs'<br>/<br>ATOMIC_SPECIES<br>Mg 24.305  Mg.pz-n-kjpaw.UPF<br>Se 78.963  Se.pz-n-kjpaw.UPF<br>CELL_PARAMETERS <br>   0.000 0.49 0.49<br>   0.49  0.000 0.49 <br>   0.49 0.49 0.000<br><br>ATOMIC_POSITIONS<br>Mg 0.00000000 
 0.00000000   0.00000000<br>Mg 0.00000000  0.50000000   0.50000000<br>Mg 0.50000000  0.00000000   0.50000000<br>Mg 0.50000000  0.50000000   0.00000000<br>Se 0.25000000  0.25000000   0.25000000<br>Se 0.75000000  0.75000000   0.25000000<br>Se 0.75000000  0.25000000   0.75000000<br>Se 0.25000000  0.75000000   0.75000000<br><br>K_POINTS (automatic)<br>6 6 6  1 1 1<br><br>In both cases, it crashes and produces this error:<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from cdiaghg : error #        42<br>     diagonalization (ZHEGV*) failed<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>Can anybody in the house tell me what i have done
 wrong.<br>                                                      <br><br><div>Adetunji Bamidele Ibrahim(PhD Student)<br>Department of physics,University of Agriculture,<br>Abeokuta, Ogun State,Nigeria.</div></div></blockquote></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>