--> This program is the spectra calculator. --> Assuming a specific ionic configuration for Me^{2+} , the L-edge spectra are produced and plotted in a separate file. --> Chosen parameters are as follows: Ion beta 10Dq Bext(x) Bext(y) Bext(z) Temperature Ni 0.9000000 1.1000000 5.0000000 0.0000000 10.0000000 1.00 ---> Setting up the Slater Integrals ... ---> Initial values are taken from M.W.Haverkort's PhD Thesis (p.156) --> Assumed initial configuration: 2p6d8 --> INITIAL STATE PARAMETERS F0dd F2dd F4dd zeta_3d 0.5666 11.0097 6.8373 0.0830 --> Assumed final configuration: 2p5d9 --> FINAL STATE PARAMETERS F0dd F2dd F4dd zeta_3d zeta_2p F2pd G1pd G3pd 0.6025 11.7045 7.2756 0.1020 11.5070 6.9480 5.2047 2.9610 --> Calculating the lowest 45 eigenstates... --> Ground state properties -2.706 1.999 12.000 15.154 -0.889 -0.266 -0.334 -1.020 -0.878 2.011 5.989 -2.705 1.999 12.000 15.146 -0.000 -0.004 -0.332 -1.020 -0.878 2.011 5.989 -2.703 1.999 12.000 15.138 0.889 0.257 -0.330 -1.020 -0.878 2.011 5.989 -1.640 1.988 11.988 16.790 -0.167 -0.152 -0.873 -1.019 -0.877 3.008 4.992 -1.640 1.988 11.988 16.795 -0.012 0.001 -0.875 -1.019 -0.877 3.008 4.992 -1.621 1.999 12.000 15.825 -0.442 -0.029 -0.484 -1.020 -0.878 3.007 4.993 -1.621 1.999 12.000 15.835 0.157 0.103 -0.487 -1.020 -0.878 3.007 4.993 -1.620 1.999 12.000 15.840 0.441 0.078 -0.488 -1.020 -0.878 3.008 4.992 -1.570 1.997 11.989 12.550 -0.436 -0.134 0.265 -1.020 -0.877 2.996 5.004 -1.569 1.997 11.989 12.553 -0.058 0.005 0.265 -1.020 -0.877 2.996 5.004 -1.568 1.997 11.989 12.557 0.450 0.122 0.264 -1.020 -0.877 2.996 5.004 -1.549 2.000 12.000 12.001 0.068 -0.014 0.500 -1.020 -0.878 3.000 5.000 -0.944 1.995 11.483 18.926 -0.035 -0.036 -1.474 -1.003 -0.887 3.584 4.416 -0.876 1.999 11.421 15.293 -0.448 0.776 -0.506 -1.002 -0.887 3.568 4.432 -0.876 1.999 11.421 15.303 0.035 0.014 -0.509 -1.002 -0.887 3.569 4.431 -0.876 1.999 11.422 15.309 0.419 -0.769 -0.510 -1.002 -0.887 3.569 4.431 -0.797 1.726 10.766 9.049 -0.012 0.023 -0.081 -0.981 -0.878 3.334 4.666 -0.797 1.726 10.766 9.050 0.011 0.010 -0.081 -0.981 -0.878 3.334 4.666 -0.766 1.997 11.279 9.961 -0.427 0.434 0.788 -0.998 -0.890 3.544 4.456 -0.766 1.997 11.280 9.957 0.006 0.001 0.789 -0.998 -0.890 3.544 4.456 -0.766 1.997 11.280 9.952 0.450 -0.423 0.790 -0.998 -0.890 3.544 4.456 -0.489 0.290 9.837 9.162 0.000 -0.004 1.144 -0.902 -0.808 2.295 5.705 -0.489 0.290 9.837 9.162 0.000 -0.001 1.144 -0.902 -0.808 2.295 5.705 0.459 0.151 7.374 7.664 -0.032 -0.490 -0.716 -0.887 -0.805 3.132 4.868 0.460 0.150 7.379 7.668 -0.000 0.003 -0.715 -0.887 -0.805 3.132 4.868 0.460 0.150 7.384 7.672 0.032 0.489 -0.714 -0.887 -0.805 3.132 4.868 0.804 0.030 18.827 18.853 -0.000 -0.016 0.042 -0.767 -0.843 2.420 5.580 0.923 1.992 2.783 6.359 -0.098 -0.081 -0.304 -0.737 -1.034 3.446 4.554 0.923 1.992 2.782 6.358 -0.008 0.005 -0.306 -0.737 -1.034 3.446 4.554 0.953 1.853 3.252 6.569 -0.417 -0.343 0.404 -0.749 -1.017 3.429 4.571 0.953 1.853 3.250 6.569 0.085 0.078 0.402 -0.749 -1.017 3.429 4.571 0.954 1.853 3.250 6.569 0.414 0.364 0.402 -0.749 -1.017 3.428 4.572 0.987 1.994 2.636 2.910 -0.437 -0.386 0.409 -0.732 -1.037 3.421 4.579 0.988 1.994 2.636 2.909 -0.020 0.017 0.409 -0.732 -1.037 3.420 4.580 0.989 1.994 2.636 2.909 0.454 0.372 0.409 -0.732 -1.037 3.420 4.580 1.019 1.972 2.755 1.287 0.028 -0.024 0.736 -0.731 -1.036 3.402 4.598 1.264 0.009 19.943 19.958 -0.002 -0.448 0.084 -0.776 -0.855 3.003 4.997 1.264 0.009 19.943 19.958 0.000 0.008 0.084 -0.776 -0.855 3.003 4.997 1.265 0.009 19.943 19.958 0.002 0.444 0.085 -0.776 -0.855 3.003 4.997 2.030 0.004 16.629 16.635 -0.000 -0.060 0.119 -0.810 -0.836 3.917 4.083 2.030 0.004 16.628 16.635 0.000 0.010 0.119 -0.810 -0.836 3.917 4.083 2.104 0.004 18.097 18.103 0.000 -1.807 0.090 -0.795 -0.845 3.888 4.112 2.105 0.004 18.101 18.107 0.000 0.054 0.090 -0.795 -0.845 3.888 4.112 2.106 0.004 18.106 18.112 -0.000 1.820 0.090 -0.795 -0.845 3.888 4.112 5.913 0.003 0.936 0.933 0.000 0.000 0.196 -0.581 -0.585 3.594 4.406 Now the finite temperature properties will be calculated. Boltzmann averaging of the M=2Ms+Ml operator and of the X-ray absorption spectra. Partition function is sufficiently converged after Npsi= 2 Z,dZ 1.0000000364703 1.3291678830223e-15 For a magnetic field of ( 5.000000 0.000000 10.000000 ) Tesla At temperature T=1.000000 Kelvin, the magnetic moment is: Spin Orbital Total x 0.44461 0.13279 1.02202 y 0.00000 0.00000 0.00000 z 0.88920 0.26553 2.04393 Printing the components of the conductivity tensor (sigma[i,j]) Printing the XAS spectra Prepare gnuplot-file for XAS spectra Prepare gnuplot-file for Sigma Execute the gnuplot to produce plots and convert the output into a pdf-file FINISHED