PDOS eigenvalue order

Matt W MattWa... at gmail.com
Mon Dec 9 20:17:42 CET 2013


Hi,

Did your calculation converge successfully? If your solution isn't 
converged fairly well then who know what you'll get.

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).

If neither of these seem to apply, please post full input files etc. 

Cheers,

Matt

On Monday, December 9, 2013 5:40:40 PM UTC, Andrei Buin wrote:
>
> Dear all,
>
> I was wondering if it is normal to have this type of ordering of 
> eigenvalues in the pdos file.
>
> # Projected DOS for atomic kind Pb at iteration step i = 540, E(Fermi) =   
>   0.072883 a.u.
> #     MO Eigenvalue [a.u.]      Occupation                 s               
>   p                 d
>      ....
>     7981          0.004495        2.000000        0.11705982       
>  0.02861201        0.01369658
>     7982          0.005730        2.000000        0.12516180       
>  0.03451644        0.00709261
>     7983          0.005834        2.000000        0.12674687       
>  0.03531375        0.00666399
>     7984          0.006006        2.000000        0.12859707       
>  0.03430205        0.00744926
>     7985          0.006056        2.000000        0.13726660       
>  0.03409604        0.00841194
>     7986          0.006114        2.000000        0.21468594       
>  0.02745508        0.01989983
>     7987          0.006182        2.000000        0.22189804       
>  0.02643502        0.02086012
>     7988          0.006601        2.000000        0.19268975       
>  0.01411121        0.03255619
>     7989          0.006750        2.000000        0.20505576       
>  0.02435224        0.02303794
>     7990          0.006815        2.000000        0.20548082       
>  0.02373358        0.02361931
>     7991          0.007112        2.000000        0.19108463       
>  0.00649621        0.03935343
>     7992          0.007175        2.000000        0.18625811       
>  0.00545779        0.03972004
>     7993          0.007503        2.000000        0.20098929       
>  0.01282663        0.03124547
>     7994          0.007742        2.000000        0.21407923       
>  0.03881357        0.00614239
>     7995          0.007813        2.000000        0.21551200       
>  0.03891911        0.00565529
>     7996          0.008036        2.000000        0.21424815       
>  0.03856012        0.00590191
>     7997          0.008115        2.000000        0.21640133       
>  0.03841567        0.00587584
>     7998          0.008566        2.000000        0.20467680       
>  0.01416412        0.03225512
>     7999          0.010905        2.000000        0.23558186       
>  0.02302060        0.01355226
>     8000          0.011195        2.000000        0.23679820       
>  0.02334945        0.01386155
>     8001          0.016148        2.000000        0.27921317       
>  0.02606251        0.00193744
> *    8002          0.072883        2.000000        0.01807970       
>  0.65223447        0.02492776*
> *    8003          0.068176        0.000000        0.02545775       
>  0.64581448        0.02716614*
>     8004          0.081084        0.000000        0.00059945       
>  0.72019873        0.01097938
>     8005          0.081277        0.000000        0.00120481       
>  0.72019774        0.00868186
>     8006          0.081446        0.000000        0.00074060       
>  0.72019106        0.01058427
>    ....
>
> Does it affect energy calculation, too(is it the same ordering in the 
> energy calculation) ? 
> I can see that eigenvalue 8003 should come first as compared  to 8002. 
>
> With Best Regards, Andrei Buin.
>
>
>
>
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