<div dir="ltr"><div><div><div>Dear Alex,<br><br></div> Indeed, adding to Matt's Response: Based on those (not-really)eigen-values where is no gap between the occupied and unoccupied states, thus the system is metallic and you should better using fractional occupation numbers and diagonalisation; you have most likely converged to a meta-stable electronic configuration (as the occupation numbers in your output file seem to be integers you have treated the system with OT, like Matt wrote).<br><br></div> Greetings from Sunny Paris,<br><br></div> apsi<br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-04-07 23:26 GMT+02:00 Matt W <span dir="ltr"><<a href="mailto:mattwa...@gmail.com" target="_blank">mattwa...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<div><br></div><div>is your SCF fully converged? Is your system (very close to) metallic?</div><div><br></div><div>If you are running OT, it calculates the ground state density first, then at the pdos states finds LUMOs that are orthogonal to the occupied states. This is saying that it finds some LUMOs lower in energy than occupied states.</div><div><br></div><div>While we are at it, is this system similar (same?) to the one you reported with inconsistency between pdos and cubes?</div><span class="HOEnZb"><font color="#888888"><div><br></div><div>Matt</div></font></span><div><div class="h5"><div><br><br>On Friday, April 7, 2017 at 3:52:05 PM UTC+1, Alex Vozny wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Here is an example:<div><div> 1819 -0.096060 2.000000 0.00228579 0.06867136 0.00357453</div><div> 1820 -0.093844 2.000000 0.00815732 0.01590175 0.00444991</div><div> 1821 -0.093705 2.000000 0.00936543 0.01842093 0.00464511</div><div> 1822 -0.092709 2.000000 0.00117320 0.00508035 0.00225085</div><div> 1823 -0.092626 2.000000 0.00317422 0.00800068 0.00255608</div><div> 1824 -0.091870 2.000000 0.00503839 0.00999660 0.00359990</div><div> 1825 <b> -0.098011</b> 0.000000 0.03037013 0.02025094 0.00472899</div><div> 1826 -0.096724 0.000000 0.01318675 0.04356782 0.00400355</div><div> 1827 -0.096528 0.000000 0.01638755 0.04630115 0.00407204</div><div> 1828 -0.093383 0.000000 0.00480571 0.00915687 0.00292543</div><div> 1829 -0.092029 0.000000 </div></div><div><br></div><div>Why does this happen sometimes?</div></div></blockquote></div></div></div></div><div class="HOEnZb"><div class="h5">
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari Paavo Seitsonen / <a href="mailto:Ari.P.S...@iki.fi" target="_blank">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br> Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br></div></div></div></div></div></div>
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