Details of MaxLik refinement
Calling alabaster 1 8 9 LO_res, K_over, B_aniso (new): 19350 30.00000 14.97551 -6.49554 -17.71809 0.00000 3.84824 0.00000 0.00000 13.86985 Calling optimiser: i var_all var_fixed constraint 1 14.97551 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 -6.49554 0.00000 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 10 -17.71809 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 3.84824 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 13.86985 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 -1.0 -1.0 var_free: 14.97551 1.00000 1.00000 0.00000 1.00000 -6.49554 -17.71809 3.84824 value: 3.09019741650341 0.125000000000000 0.824158317319830 f,g S 3.09019742 0.82415832 f,g F 2.87980547 0.82415832 D1, D2, P, A, A/P, sn, gs, a, d : 3.23843E-01 -1.30711E-01 1.93132E-01 2.10392E-01 1.08937E+00 1.20423E+01 -3.23843E-01 1.42724E+00 1.25000E-01 f,g G 2.87980547 0.27775887 f,g F 2.76285536 0.27775887 D1, D2, P, A, A/P, sn, gs, a, d : 1.84663E-01 -9.23316E-02 9.23316E-02 1.16950E-01 1.26663E+00 1.21886E+01 -1.84663E-01 1.36357E+00 5.00000E-01 f,g G 2.76285536 0.10777399 f,g F 2.71733948 0.10777399 D1, D2, P, A, A/P, sn, gs, a, d : 7.19923E-02 -3.59962E-02 3.59962E-02 4.55159E-02 1.26447E+00 8.24624E+00 -7.19923E-02 1.35955E+00 2.00000E+00 f,g G 2.71733948 0.03973985 f,g F 2.69944552 0.03973985 D1, D2, P, A, A/P, sn, gs, a, d : 2.81028E-02 -1.40514E-02 1.40514E-02 1.78940E-02 1.27347E+00 5.82262E+00 -2.81028E-02 1.37640E+00 8.00000E+00 f,g G 2.69944552 0.01609672 f,g F 2.69185320 0.01609672 D1, D2, P, A, A/P, sn, gs, a, d : 1.19948E-02 -5.99740E-03 5.99740E-03 7.59232E-03 1.26593E+00 5.55764E+00 -1.19948E-02 1.36228E+00 8.01424E+00 f,g G 2.69185320 0.00902624 f,g F 2.68930267 0.00902624 D1, D2, P, A, A/P, sn, gs, a, d : 4.20116E-03 -2.10058E-03 2.10058E-03 2.55053E-03 1.21420E+00 5.75668E+00 -4.20116E-03 1.27259E+00 8.01424E+00 f,g G 2.68930267 0.00447153 f,g F 2.68884462 0.00447153 D1, D2, P, A, A/P, sn, gs, a, d : 8.10359E-04 -4.05180E-04 4.05180E-04 4.58046E-04 1.13048E+00 4.07531E+00 -8.10359E-04 1.15005E+00 8.01424E+00 f,g G 2.68884462 0.00120339 f,g F 2.68882155 0.00120339 D1, D2, P, A, A/P, sn, gs, a, d : 4.44213E-05 -2.22107E-05 2.22107E-05 2.30748E-05 1.03891E+00 1.24742E+00 -4.44213E-05 1.04048E+00 8.01424E+00 f,g G 2.68882155 0.00008483 f,g F 2.68882146 0.00008483 D1, D2, P, A, A/P, sn, gs, a, d : 1.67914E-07 -8.39571E-08 8.39571E-08 8.41766E-08 1.00261E+00 8.39491E-02 -1.67914E-07 1.00262E+00 8.01424E+00 f,g G 2.68882146 0.00000036 f,g F 2.68882146 0.00000036 D1, D2, P, A, A/P, sn, gs, a, d : 2.60507E-12 -1.30253E-12 1.30253E-12 1.30251E-12 9.99984E-01 3.39793E-04 -2.60507E-12 9.99984E-01 8.01424E+00 CONVERGENCE: FRTOL TEST SATISFIED value: 2.68882146425021 nfev, nfghev: 10 10 Final value: 2.688821 After optimisation: 1 1.00000E-04 1.70138E+01 9.99900E+03 5.96846E-09 2 0.00000E+00 2.12033E+00 9.99000E+02 -1.38249E-08 3 1.00000E-04 9.70333E-01 9.99000E+02 -3.57472E-07 4 0.00000E+00 3.17659E+01 9.99000E+02 -7.45675E-10 5 0.00000E+00 2.04234E+01 9.99000E+02 -1.07479E-08 6 -9.99000E+02 -4.78711E-01 9.99000E+02 8.79809E-09 7 -9.99000E+02 -1.84803E+01 9.99000E+02 -3.04821E-10 8 -9.99000E+02 5.15364E+00 9.99000E+02 1.82109E-10 nvar, nfree, nbind: 8 8 0 Final model : 2.688821 5.73E-12 3 1 Laue 17.01384 1 0.00010 9999.00000 1 1 K_over T 14.97551 0.08305 2.12033 1 0.00000 999.00000 2 2 B_frag_imp T 1.00000 0.04089 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 0.97033 1 0.00010 999.00000 6 3 K_solv T 1.00000 0.01125 31.76587 1 0.00000 999.00000 7 4 B_solv T 0.00000 1.74099 1.0 -1 1.0 1.0 0 K_solv_imp F 20.42344 1 0.00000 999.00000 8 5 B_solv_imp T 1.00000 1.08113 -0.47871 1 -999.00000 999.00000 9 6 B_over T -6.49554 0.22265 -18.48027 1 -999.00000 999.00000 10 7 B11_over T -17.71809 0.17808 0.00000 -1 -999.00000 999.00000 11 B12_over F 0.00000 0.00000 5.15364 1 -999.00000 999.00000 12 8 B22_over T 3.84824 0.17035 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 13.32663 -1 -999.00000 999.00000 15 B33_over F 13.86985 0.00000