PDOS eigenvalue order

Andrei Buin phqu... at gmail.com
Mon Dec 9 18:40:40 CET 2013


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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