Dear espresso users,<br><div class="gmail_quote"><div><br></div><div>I'm running some examples of espresso, in order to understand some variables and settings used principally in MD capabilities. I ran the example-29 in order to understand more about the ensemble-DFT and the correct way to use them.</div>
<div><br></div><div><div>I ran the example, and work fine, however if I augmented the number of steps and run again (cleaning all previous information) I obtain the message (each iprint step):</div></div><div><br></div>
<div>......</div><div><div>Step 9 10 -7.57021 -7.70233 -7.70223 6</div><div>NOTE: eigenvalues are not computed without ortho</div><div>Occupations :</div><div> 1.999950 1.999437 1.627765 0.938538 0.938528 0.241211 0.241203 0.013369</div>
<div> </div><div> nfi tempp E -T.S-mu.nbsp +K_p #Iter</div><div>Step 10 12 -7.57024 -7.70236 -7.70223 6</div><div>......</div><div><br></div><div>The eigenvalues are not calculated, but why?, it's correct? if the example use the option :</div>
<div><br></div><div>orthogonalization = 'Gram-Schmidt'</div><div><br></div><div><div>I remove the orthogonalization option in order to see what happen and the message disappear, however i don't understand because the reference and README file show that eigenvalues are calculated. Surely I forget something or have a mistake with input_file, but i don't see that.</div>
</div><div><br></div><div>Thanks in Advance</div><div><br></div><div>Joaquín Peralta</div><div>Post-Doc position in Iowa State University.</div><div>Materials Science and Engineering.</div><div><br></div><div>PD : I send the e-mail again, because previously was in a sub-thread, excuse me if is not correct.</div>
<br>-- <br>----------------------------------------------------<br>
Group of NanoMaterials<br>
----------------------------------------------------<br><a href="http://www.gnm.cl" target="_blank">http://www.gnm.cl</a><br>----------------------------------------------------<br>Joaquín Andrés Peralta Camposano<br>----------------------------------------------------<br>
<a href="http://zeth.ciencias.uchile.cl/~jperalta" target="_blank">http://zeth.ciencias.uchile.cl/~jperalta</a><br><br>In a world without frontiers, <br>who needs Gates and Win.<br>
</div>
</div><br><br clear="all"><br>-- <br>----------------------------------------------------<br>Group of NanoMaterials<br>----------------------------------------------------<br><a href="http://www.gnm.cl">http://www.gnm.cl</a><br>
----------------------------------------------------<br>Joaquín Andrés Peralta Camposano<br>----------------------------------------------------<br><a href="http://zeth.ciencias.uchile.cl/~jperalta">http://zeth.ciencias.uchile.cl/~jperalta</a><br>
<br>In a world without frontiers, <br>who needs Gates and Win.<br>