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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