*********** spin-orbit calculation ************** non-spin polarized case LMAX= 4 S-O eigenvectors and eigenvalues Emin= -10.0000 Emax= 3.0000 0.0 0.0 angle (M,z), angle (M,x) deg 192 0 ATOMIC PARAMETERS FOR 1 SPIN=1 ENERGY PARAMETERS ARE 0.30 -0.22 0.71 0.78 0.30 0.30 0.30 for lo: 0.30 -0.22 0.71 0.78 -2.17 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 0.5186404360E+00 0.5413210866E+00 0.7858000901E-01 -0.2391971980E+00 0.8049968528E-01 1 0.2229034432E+00 -0.3386841637E+00 -0.2442083202E+00 -0.3763917602E+00 0.9277635498E-01 2 -0.4967962531E+00 0.5935729395E-03 0.1158022636E+00 0.3352346074E+00 0.1944287941E-01 3 -0.3100331111E+00 0.1476328210E-02 0.3827195459E+00 0.5356431403E+00 0.2925731577E+00 4 0.7877160139E+00 0.1071290121E+01 -0.5129498678E-01 -0.2812537882E+00 0.3455877366E-02 LO COEFFICIENT: l,A,B,C 0 0.47105 -3.10902 0.00000 LO COEFFICIENT: l,A,B,C 0 0.25188 0.00000 0.85287 LO COEFFICIENT: l,A,B,C 1 0.96346 0.87941 0.00000 LO COEFFICIENT: l,A,B,C 1 0.64652 0.00000 -1.63131 LO COEFFICIENT: l,A,B,C 2 0.85818 3.68161 0.00000 LO COEFFICIENT: l,A,B,C 3 0.91593 0.74198 0.00000 ATOMIC PARAMETERS FOR 2 SPIN=1 ENERGY PARAMETERS ARE -0.42 0.30 0.30 0.30 0.30 0.30 0.30 for lo: -0.42 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 -0.2051777509E+00 0.2330822282E+00 0.4549339440E+00 0.5182098904E+00 0.2940050912E+00 1 0.3933528447E+00 -0.6044285649E-01 -0.3440232384E+00 -0.4870383848E+00 0.1927160337E+00 2 0.7944827853E+00 0.6705889999E+00 -0.7222394989E-01 -0.3282573486E+00 0.5486429871E-02 3 0.9246566553E+00 0.1241834553E+01 -0.4731602116E-01 -0.2932078665E+00 0.1855409546E-02 4 0.1029945672E+01 0.1872052587E+01 -0.3516561729E-01 -0.2700963184E+00 0.8667167661E-03 LO COEFFICIENT: l,A,B,C 0 0.97138 0.43810 0.00000 LO COEFFICIENT: l,A,B,C 0 0.42617 0.00000 0.59694 LO COEFFICIENT: l,A,B,C 1 0.89373 1.02188 0.00000 Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.1206853 -2.1206853 -0.6862727 -0.6862727 -0.4134092 -0.4134092 -0.1161111 -0.1161111 -0.0795561 -0.0795561 0.6057475 0.6057475 0.6740181 0.6740181 0.7176342 0.7176342 0.9577755 0.9577755 1.0904433 1.0904433 1.0973992 1.0973992 1.1414194 1.1414194 1.1536628 1.1536628 1.1706550 1.1706550 1.2005228 1.2005228 1.2458974 1.2458974 1.2990876 1.2990876 1.4225776 1.4225776 1.4539609 1.4539609 1.5461192 1.5461192 1.6881974 1.6881974 2.2468397 2.2468397 2.3347349 2.3347349 2.5027815 2.5027815 2.6321613 2.6321613 2.8450501 2.8450501 2.9778926 2.9778926 0 EIGENVALUES BELOW THE ENERGY ******************************************************** TOTAL NUMBER OF K-POINTS: 1 TOTAL TIME: 2.000000000000000E-002 read: 0.000000000000000E+000 alm: 0.000000000000000E+000 hmsec: 2.000000000000000E-002 write: 0.000000000000000E+000