<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">By the way, do you want to calculate the FCC structure (diamond structure)? If so, your model/structure is definitely wrong~<br>For FCC, the primitive cell contains two atoms, one at (0,0,0), another at (1/4,1/4,1/4), and the cell vectors should be as you used.<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 16:41:23,"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 GAO,</span></div><div><span> Thanks for the explanation, i have tried it , it produced the same result.<br></span></div><div> </div><div>Adetunji Bamidele Ibrahim(PhD Student)<br>Department of physics,University of Agriculture,<br>Abeokuta, Ogun State,Nigeria.</div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> GAO Zhe <<a href="mailto:flux_ray12@163.com">flux_ray12@163.com</a>><br> <b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>> <br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, July 18, 2012 10:30 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".<br> </font> </div> <br>
<div id="yiv68669835"><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="yiv68669835divNeteaseMailCard"></div><br>At 2012-07-18 13:30:15,"bamidele ibrahim" <<a href="mailto:bamideleibrahim@yahoo.com">bamideleibrahim@yahoo.com</a>> wrote:<br> <blockquote id="yiv68669835isReplyContent" 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="yiv68669835netease_mail_footer"></span></span></div><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br> </div> </div> </div></blockquote></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>