(略) iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 --- enter write_ns --- LDA+U parameters: U( 2) = 4.00000000 alpha( 2) = 0.00000000 U( 3) = 4.00000000 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 4.99738 1.04703 6.04441 spin 1 eigenvalues: 0.999 0.999 0.999 1.000 1.000 eigenvectors: 0.000 0.018 0.016 0.527 0.438 0.333 0.589 0.054 0.021 0.002 0.333 0.033 0.610 0.001 0.022 0.000 0.016 0.018 0.438 0.527 0.333 0.343 0.301 0.013 0.010 occupations: 1.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.999 -0.000 -0.000 0.000 -0.000 -0.000 0.999 0.000 0.000 -0.000 -0.000 0.000 1.000 -0.000 -0.000 0.000 0.000 -0.000 0.999 spin 2 eigenvalues: 0.166 0.166 0.204 0.256 0.256 eigenvectors: 0.513 0.459 0.000 0.001 0.026 0.017 0.001 0.333 0.576 0.073 0.001 0.017 0.333 0.376 0.273 0.459 0.513 0.000 0.026 0.001 0.010 0.009 0.333 0.021 0.627 occupations: 0.169 -0.006 -0.006 -0.000 -0.012 -0.006 0.237 -0.016 -0.010 0.016 -0.006 -0.016 0.237 0.010 0.016 -0.000 -0.010 0.010 0.169 -0.000 -0.012 0.016 0.016 -0.000 0.237 atomic mag. moment = 3.950343 (略)