<div dir="ltr"><div>Hi,</div><div><br></div>Did your calculation converge successfully? If your solution isn't converged fairly well then who know what you'll get.<div><br></div><div>If it did appear to converge, perhaps try a different minimizer - DIIS could get stuck in a local minima if you are very unlucky (or have unpleasant system).</div><div><br></div><div>If neither of these seem to apply, please post full input files etc. </div><div><br></div><div>Cheers,</div><div><br></div><div>Matt<br><br>On Monday, December 9, 2013 5:40:40 PM UTC, Andrei Buin wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear all,<div><br></div><div>I was wondering if it is normal to have this type of ordering of eigenvalues in the pdos file.</div><div><br></div><div><div># Projected DOS for atomic kind Pb at iteration step i = 540, E(Fermi) =     0.072883 a.u.</div><div>#     MO Eigenvalue [a.u.]      Occupation                 s                 p                 d</div><div>     ....</div><div>    7981          0.004495        2.000000        0.11705982        0.02861201        0.01369658</div><div>    7982          0.005730        2.000000        0.12516180        0.03451644        0.00709261</div><div>    7983          0.005834        2.000000        0.12674687        0.03531375        0.00666399</div><div>    7984          0.006006        2.000000        0.12859707        0.03430205        0.00744926</div><div>    7985          0.006056        2.000000        0.13726660        0.03409604        0.00841194</div><div>    7986          0.006114        2.000000        0.21468594        0.02745508        0.01989983</div><div>    7987          0.006182        2.000000        0.22189804        0.02643502        0.02086012</div><div>    7988          0.006601        2.000000        0.19268975        0.01411121        0.03255619</div><div>    7989          0.006750        2.000000        0.20505576        0.02435224        0.02303794</div><div>    7990          0.006815        2.000000        0.20548082        0.02373358        0.02361931</div><div>    7991          0.007112        2.000000        0.19108463        0.00649621        0.03935343</div><div>    7992          0.007175        2.000000        0.18625811        0.00545779        0.03972004</div><div>    7993          0.007503        2.000000        0.20098929        0.01282663        0.03124547</div><div>    7994          0.007742        2.000000        0.21407923        0.03881357        0.00614239</div><div>    7995          0.007813        2.000000        0.21551200        0.03891911        0.00565529</div><div>    7996          0.008036        2.000000        0.21424815        0.03856012        0.00590191</div><div>    7997          0.008115        2.000000        0.21640133        0.03841567        0.00587584</div><div>    7998          0.008566        2.000000        0.20467680        0.01416412        0.03225512</div><div>    7999          0.010905        2.000000        0.23558186        0.02302060        0.01355226</div><div>    8000          0.011195        2.000000        0.23679820        0.02334945        0.01386155</div><div><b>  </b>  8001          0.016148        2.000000        0.27921317        0.02606251        0.00193744</div><div><b>    8002          0.072883        2.000000        0.01807970        0.65223447        0.02492776</b></div><div><b>    8003          0.068176        0.000000        0.02545775        0.64581448        0.02716614</b></div><div>    8004          0.081084        0.000000        0.00059945        0.72019873        0.01097938</div><div>    8005          0.081277        0.000000        0.00120481        0.72019774        0.00868186</div><div>    8006          0.081446        0.000000        0.00074060        0.72019106        0.01058427</div><div>   ....</div></div><div><br></div><div>Does it affect energy calculation, too(is it the same ordering in the energy calculation) ? </div><div>I can see that eigenvalue 8003 should come first as compared  to 8002. </div><div><br></div><div>With Best Regards, Andrei Buin.</div><div><br></div><div><br></div><div><br></div></div></blockquote></div></div>