Details of MaxLik refinement
Calling alabaster 1 8 9 LO_res, K_over, B_aniso (new): 19350 30.00000 15.39790 -10.01221 -17.66373 0.00000 4.78316 0.00000 0.00000 12.88058 Calling optimiser: i var_all var_fixed constraint 1 15.39790 0.00000 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 1.00000 0.00000 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 3 1.00000 1.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 1.00000 0.00000 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 7 0.00000 0.00000 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 8 1.00000 0.00000 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 9 -10.01221 0.00000 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 10 -17.66373 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 11 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 4.78316 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 13 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 12.88058 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 -1.0 -1.0 var_free: 15.39790 1.00000 1.00000 0.00000 1.00000 -10.01221 -17.66373 4.78316 value: 4.04149702001159 0.125000000000000 1.33868111385033 f,g S 4.04149702 1.33868111 f,g F 3.85266747 1.33868111 D1, D2, P, A, A/P, sn, gs, a, d : 2.11161E-01 -1.73157E-02 1.93845E-01 1.88830E-01 9.74127E-01 7.98891E+00 -2.11161E-01 4.72796E+00 1.25000E-01 f,g G 3.85266747 1.06389772 f,g F 3.45824202 1.06389772 D1, D2, P, A, A/P, sn, gs, a, d : 5.70612E-01 -2.42080E-01 3.28532E-01 3.94425E-01 1.20057E+00 1.15873E+01 -5.70612E-01 1.61934E+00 5.00000E-01 f,g G 3.45824202 0.50457327 f,g F 3.20061249 0.50457327 D1, D2, P, A, A/P, sn, gs, a, d : 3.94523E-01 -1.97262E-01 1.97262E-01 2.57630E-01 1.30603E+00 9.51263E+00 -3.94523E-01 1.44098E+00 2.00000E+00 f,g G 3.20061249 0.20858733 f,g F 3.06620892 0.20858733 D1, D2, P, A, A/P, sn, gs, a, d : 2.07388E-01 -1.03694E-01 1.03694E-01 1.34404E-01 1.29616E+00 5.84136E+00 -2.07388E-01 1.42077E+00 8.00000E+00 f,g G 3.06620892 0.08329985 f,g F 3.00278014 0.08329985 D1, D2, P, A, A/P, sn, gs, a, d : 9.92405E-02 -4.96202E-02 4.96202E-02 6.34288E-02 1.27828E+00 3.86006E+00 -9.92405E-02 1.38559E+00 8.29924E+00 f,g G 3.00278014 0.03265066 f,g F 2.97713853 0.03265066 D1, D2, P, A, A/P, sn, gs, a, d : 4.07707E-02 -2.03854E-02 2.03854E-02 2.56416E-02 1.25784E+00 4.94739E+00 -4.07707E-02 1.34743E+00 8.29924E+00 f,g G 2.97713853 0.01708145 f,g F 2.96795007 0.01708145 D1, D2, P, A, A/P, sn, gs, a, d : 1.46587E-02 -7.32935E-03 7.32935E-03 9.18847E-03 1.25365E+00 8.13189E+00 -1.46587E-02 1.33986E+00 8.29924E+00 f,g G 2.96795007 0.01166161 f,g F 2.96476063 0.01166161 D1, D2, P, A, A/P, sn, gs, a, d : 5.15364E-03 -2.57682E-03 2.57682E-03 3.18944E-03 1.23774E+00 1.04702E+01 -5.15364E-03 1.31190E+00 1.08956E+01 f,g G 2.96476063 0.00616828 f,g F 2.96397188 0.00616828 D1, D2, P, A, A/P, sn, gs, a, d : 1.34828E-03 -6.74140E-04 6.74140E-04 7.88746E-04 1.17000E+00 9.06293E+00 -1.34828E-03 1.20482E+00 1.37359E+01 f,g G 2.96397188 0.00191365 f,g F 2.96389644 0.00191365 D1, D2, P, A, A/P, sn, gs, a, d : 1.40831E-04 -7.04154E-05 7.04154E-05 7.54447E-05 1.07142E+00 3.97853E+00 -1.40831E-04 1.07692E+00 1.37359E+01 f,g G 2.96389644 0.00023677 f,g F 2.96389544 0.00023677 D1, D2, P, A, A/P, sn, gs, a, d : 1.96736E-06 -9.83680E-07 9.83680E-07 9.93343E-07 1.00982E+00 5.25400E-01 -1.96736E-06 1.00992E+00 1.37359E+01 f,g G 2.96389544 0.00000345 f,g F 2.96389544 0.00000345 D1, D2, P, A, A/P, sn, gs, a, d : 4.42070E-10 -2.21035E-10 2.21035E-10 2.21065E-10 1.00014E+00 8.23685E-03 -4.42070E-10 1.00014E+00 1.37359E+01 CONVERGENCE: FRTOL TEST SATISFIED value: 2.96389544367418 nfev, nfghev: 12 12 Final value: 2.963895 After optimisation: 1 1.00000E-04 1.79153E+01 9.99900E+03 -2.82630E-07 2 0.00000E+00 5.10641E+00 9.99000E+02 1.40792E-07 3 1.00000E-04 8.67969E-01 9.99000E+02 -3.42292E-06 4 0.00000E+00 2.31483E+01 9.99000E+02 -1.49820E-08 5 0.00000E+00 3.56368E+01 9.99000E+02 -7.30994E-08 6 -9.99000E+02 -3.66165E+00 9.99000E+02 2.49327E-07 7 -9.99000E+02 -1.83524E+01 9.99000E+02 -1.25420E-08 8 -9.99000E+02 5.36821E+00 9.99000E+02 -1.57765E-09 nvar, nfree, nbind: 8 8 0 Final model : 2.963895 7.62E-10 3 1 Laue 17.91529 1 0.00010 9999.00000 1 1 K_over T 15.39790 0.13199 5.10641 1 0.00000 999.00000 2 2 B_frag_imp T 1.00000 0.10330 1.00000 -1 0.00010 999.00000 3 K_rand F 1.00000 0.00000 0.00000 -1 -999.00000 999.00000 4 B_rand F 0.00000 0.00000 1.0 -1 1.0 1.0 0 K_rand_imp F 0.00000 -1 0.00000 999.00000 5 B_rand_imp F 0.00000 0.00000 0.86797 1 0.00010 999.00000 6 3 K_solv T 1.00000 0.01542 23.14826 1 0.00000 999.00000 7 4 B_solv T 0.00000 2.88793 1.0 -1 1.0 1.0 0 K_solv_imp F 35.63681 1 0.00000 999.00000 8 5 B_solv_imp T 1.00000 2.08783 -3.66165 1 -999.00000 999.00000 9 6 B_over T -10.01221 0.32092 -18.35239 1 -999.00000 999.00000 10 7 B11_over T -17.66373 0.24272 0.00000 -1 -999.00000 999.00000 11 B12_over F 0.00000 0.00000 5.36821 1 -999.00000 999.00000 12 8 B22_over T 4.78316 0.23490 0.00000 -1 -999.00000 999.00000 13 B13_over F 0.00000 0.00000 0.00000 -1 -999.00000 999.00000 14 B23_over F 0.00000 0.00000 12.98417 -1 -999.00000 999.00000 15 B33_over F 12.88058 0.00000