[Pw_forum] problem in spin configuration

[Neha Bothra]

Dear All,
             I am trying to relax CoMnP unit cell using hubbard_U. But
from output file it is showing Co is d10. So it is in -1 state. Mn is
showing d5 system. So it is in +2 state. But bader charge analysis is
showing Co, Mn and P in 0, +1 and -1 state respectively(showing17.1050
valence electrons for Co, 14.0741 valence electrons for Mn and 5.8207
valence electrons for P). How is it possible?
Can you please check the input and output file.
My input file is given below and a portion of output file also(as it is
very big).  The output file:
atom    1 (Mn)  Tr[ns(na)] (up, down, total) =   5.01092  1.26770  6.27862
   spin  1
    eigenvalues:
  0.973  0.999  1.001  1.014  1.024
    eigenvectors:
  0.000  0.000  0.316  0.597  0.086
  0.000  0.000  0.683  0.267  0.049
  0.033  0.967  0.000  0.000  0.000
  0.000  0.000  0.000  0.135  0.864
  0.967  0.033  0.000  0.000  0.000
    occupations:
  1.011 -0.007 -0.000 -0.002  0.000
 -0.007  1.006 -0.000  0.002  0.000
 -0.000 -0.000  0.998  0.000 -0.005
 -0.002  0.002  0.000  1.023 -0.000
  0.000  0.000 -0.005 -0.000  0.973
   spin  2
    eigenvalues:
  0.146  0.200  0.272  0.288  0.361
    eigenvectors:
  0.060  0.305  0.636  0.000  0.000
  0.230  0.418  0.353  0.000  0.000
  0.000  0.000  0.000  0.287  0.713
  0.711  0.278  0.011  0.000  0.000
  0.000  0.000  0.000  0.713  0.287
    occupations:
  0.243  0.040 -0.000  0.005  0.000
  0.040  0.213 -0.000 -0.026  0.000
 -0.000 -0.000  0.340  0.000 -0.033
  0.005 -0.026  0.000  0.163 -0.000
  0.000  0.000 -0.033 -0.000  0.309
atomic mag. moment =     3.743211
atom    2  (Co) Tr[ns(na)] (up, down, total) =   4.07828  4.53310  8.61139
   spin  1
    eigenvalues:
  0.743  0.766  0.804  0.861  0.905
    eigenvectors:
  0.428  0.000  0.000  0.027  0.545
  0.572  0.000  0.000  0.022  0.406
  0.000  0.299  0.701  0.000  0.000
  0.000  0.000  0.000  0.951  0.049
  0.000  0.701  0.299  0.000  0.000
    occupations:
  0.834  0.079 -0.000  0.008  0.000
  0.079  0.811 -0.000  0.006  0.000
 -0.000 -0.000  0.792  0.000 -0.017
  0.008  0.006  0.000  0.863 -0.000
  0.000  0.000 -0.017 -0.000  0.777
   spin  2
    eigenvalues:
  0.888  0.892  0.905  0.922  0.927
    eigenvectors:
  0.758  0.000  0.000  0.000  0.242
  0.002  0.000  0.994  0.000  0.004
  0.000  0.992  0.000  0.008  0.000
  0.240  0.000  0.006  0.000  0.754
  0.000  0.008  0.000  0.992  0.000
    occupations:
  0.897  0.001 -0.000  0.017  0.000
  0.001  0.905 -0.000  0.001  0.000
 -0.000 -0.000  0.892  0.000 -0.003
  0.017  0.001  0.000  0.917 -0.000
  0.000  0.000 -0.003 -0.000  0.921
atomic mag. moment =    -0.454821

Thank you in advance for any helps regarding my request.

Best regards,
Neha Bothra,
Ph.D student,
JNCASR,
Bengaluru, India.
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