*********** spin-orbit calculation ************** non-spin polarized case LMAX= 4 S-O eigenvectors and eigenvalues Emin= -10.0000 Emax= 1.5000 0.0 0.0 angle (M,z), angle (M,x) deg 345 9 ATOMIC PARAMETERS FOR 1 SPIN=1 ENERGY PARAMETERS ARE 0.30 -0.44 0.44 0.46 0.30 0.30 0.30 for lo: 0.30 -0.44 0.44 0.46 -2.44 0.30 997.00 997.00 999.00 999.00 999.00 999.00 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.5276037718E+00 0.5941539973E+00 0.8555681632E-01 -0.2439522412E+00 0.7037367642E-01 1 0.2458141086E+00 -0.3971865885E+00 -0.2240029559E+00 -0.3685251202E+00 0.6888330455E-01 2 -0.5324418426E+00 0.2778810704E-03 0.1087314366E+00 0.3371898177E+00 0.1525095156E-01 3 -0.3391797833E+00 0.2397362985E-02 0.3508030542E+00 0.5269863127E+00 0.2183454228E+00 4 0.8103830092E+00 0.1054910412E+01 -0.5407002402E-01 -0.2919451045E+00 0.3544788320E-02 LO COEFFICIENT: l,A,B,C 0 0.52156 -3.21628 0.00000 LO COEFFICIENT: l,A,B,C 0 0.27902 0.00000 0.82944 LO COEFFICIENT: l,A,B,C 1 0.96094 1.05451 0.00000 LO COEFFICIENT: l,A,B,C 1 0.38223 0.00000 -1.37060 LO COEFFICIENT: l,A,B,C 2 0.85570 4.19024 0.00000 LO COEFFICIENT: l,A,B,C 3 0.91131 0.88111 0.00000 -1.27000000000000 relativistic lo: 1 -1.04600000000000 0.245814108623224 RLO COEFFICIENT: l,A,B,C 1 4.25216 0.00000 -4.91512 ATOMIC PARAMETERS FOR 2 SPIN=1 ENERGY PARAMETERS ARE -0.60 0.30 0.30 0.30 0.30 0.30 0.30 for lo: -0.60 0.30 999.00 999.00 0.30 997.00 999.00 999.00 999.00 999.00 999.00 999.00 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.2272484590E+00 0.2704013089E+00 0.4212683031E+00 0.5061401332E+00 0.2248346328E+00 1 0.3483919587E+00 -0.1730202461E+00 -0.3665452797E+00 -0.4751079301E+00 0.1914189879E+00 2 0.8215264845E+00 0.6526299359E+00 -0.7422392431E-01 -0.3376315497E+00 0.5233102733E-02 3 0.9661109313E+00 0.1290580866E+01 -0.4773259692E-01 -0.3007215138E+00 0.1702272427E-02 4 0.1080799371E+01 0.1989695545E+01 -0.3517281799E-01 -0.2765588948E+00 0.7802473766E-03 LO COEFFICIENT: l,A,B,C 0 0.96881 0.52261 0.00000 LO COEFFICIENT: l,A,B,C 0 0.45497 0.00000 0.57362 LO COEFFICIENT: l,A,B,C 1 0.92335 0.87762 0.00000 0.300000000000000 relativistic lo: 1 0.300000000000000 0.348391958659961 RLO COEFFICIENT: l,A,B,C 1 402.71474 0.00000 -403.59321 Seclr4(Cholesky complete) : 0.090 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.020 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.020, DIAG= 0.030 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE= 148 WEIGHT=48.00 EIGENVALUES ARE: -2.3891994 -2.3891994 -1.0985618 -1.0985618 -0.6792850 -0.6792850 -0.5839882 -0.5839882 -0.3910618 -0.3910618 -0.2829080 -0.2829080 0.3878939 0.3878939 0.4244477 0.4244477 0.4442072 0.4442072 0.5101786 0.5101786 0.5559716 0.5559716 0.6022865 0.6022865 0.8262620 0.8262620 0.8595424 0.8595424 0.8696055 0.8696055 0.8897614 0.8897614 0.9198708 0.9198708 0.9341858 0.9341858 0.9754398 0.9754398 1.0881841 1.0881841 1.1530744 1.1530744 1.3018323 1.3018323 1.3621303 1.3621303 1.4740420 1.4740420 0 EIGENVALUES BELOW THE ENERGY ******************************************************** TOTAL NUMBER OF K-POINTS: 1 TOTAL TIME: 0.120000000000000 read: 0.000000000000000E+000 alm: 1.000000000000001E-002 hmsec: 4.999999999999999E-002 write: 0.000000000000000E+000