PDOS eigenvalue order
Andrei Buin
phqu... at gmail.com
Mon Dec 9 17:40:40 UTC 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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