Details of MaxLik refinement
Calling alabaster 1 8 9 LO_res, K_over, B_aniso (new): 19350 30.00000 14.20912 -8.90379 -18.64370 0.00000 4.79392 0.00000 0.00000 13.84979 Calling optimiser: i var_all var_fixed constraint 1 14.20912 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 -8.90379 0.00000 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 10 -18.64370 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 4.79392 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 13.84979 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 -1.0 -1.0 var_free: 14.20912 1.00000 1.00000 0.00000 1.00000 -8.90379 -18.64370 4.79392 value: 3.77451684303741 0.125000000000000 1.19670709772512 f,g S 3.77451684 1.19670710 f,g F 3.55991441 1.19670710 D1, D2, P, A, A/P, sn, gs, a, d : 2.54362E-01 -3.88821E-02 2.15480E-01 2.14602E-01 9.95930E-01 4.88749E+00 -2.54362E-01 3.19878E+00 1.25000E-01 f,g G 3.55991441 0.80286600 f,g F 3.20890287 0.80286600 D1, D2, P, A, A/P, sn, gs, a, d : 5.40037E-01 -2.68971E-01 2.71066E-01 3.51012E-01 1.29493E+00 1.38666E+01 -5.40037E-01 1.42847E+00 5.00000E-01 f,g G 3.20890287 0.33409506 f,g F 3.02906217 0.33409506 D1, D2, P, A, A/P, sn, gs, a, d : 2.78737E-01 -1.39368E-01 1.39368E-01 1.79841E-01 1.29040E+00 1.23747E+01 -2.78737E-01 1.40924E+00 2.00000E+00 f,g G 3.02906217 0.13731900 f,g F 2.94430675 0.13731900 D1, D2, P, A, A/P, sn, gs, a, d : 1.32024E-01 -6.60121E-02 6.60121E-02 8.47554E-02 1.28394E+00 8.40589E+00 -1.32024E-01 1.39653E+00 8.00000E+00 f,g G 2.94430675 0.05509029 f,g F 2.90707696 0.05509029 D1, D2, P, A, A/P, sn, gs, a, d : 5.83195E-02 -2.91597E-02 2.91597E-02 3.72298E-02 1.27675E+00 6.32595E+00 -5.83195E-02 1.38265E+00 1.17390E+01 f,g G 2.90707696 0.02373075 f,g F 2.89082410 0.02373075 D1, D2, P, A, A/P, sn, gs, a, d : 2.54167E-02 -1.27084E-02 1.27084E-02 1.62529E-02 1.27891E+00 7.89902E+00 -2.54167E-02 1.38679E+00 1.17390E+01 f,g G 2.89082410 0.01551920 f,g F 2.88447751 0.01551920 D1, D2, P, A, A/P, sn, gs, a, d : 1.14669E-02 -5.73345E-03 5.73345E-03 6.34659E-03 1.10694E+00 1.20083E+01 -1.14669E-02 1.11975E+00 1.17390E+01 f,g G 2.88447751 0.02823723 f,g F 2.88153589 0.02823723 D1, D2, P, A, A/P, sn, gs, a, d : 4.87710E-03 -2.43855E-03 2.43855E-03 2.94163E-03 1.20630E+00 1.30041E+01 -4.87710E-03 1.25992E+00 1.34463E+01 f,g G 2.88153589 0.00902061 f,g F 2.88106303 0.00902061 D1, D2, P, A, A/P, sn, gs, a, d : 1.51742E-03 -7.58709E-04 7.58709E-04 4.72852E-04 6.23233E-01 1.52366E+01 -1.51742E-03 7.26339E-01 1.63842E+01 f,g G 2.88106303 0.00712735 f,g F 2.88083339 0.00712735 D1, D2, P, A, A/P, sn, gs, a, d : 4.47505E-04 -2.23752E-04 2.23752E-04 2.29644E-04 1.02633E+00 3.74848E+00 -4.47505E-04 1.02704E+00 1.10670E+01 f,g G 2.88083339 0.00014955 f,g F 2.88083212 0.00014955 D1, D2, P, A, A/P, sn, gs, a, d : 2.51977E-06 -1.25989E-06 1.25989E-06 1.26922E-06 1.00741E+00 4.78450E-01 -2.51977E-06 1.00746E+00 1.10670E+01 f,g G 2.88083212 0.00000308 f,g F 2.88083212 0.00000308 D1, D2, P, A, A/P, sn, gs, a, d : 3.95062E-10 -1.97531E-10 1.97531E-10 1.97558E-10 1.00014E+00 5.36564E-03 -3.95062E-10 1.00014E+00 1.10670E+01 CONVERGENCE: FRTOL TEST SATISFIED value: 2.88083212047707 nfev, nfghev: 12 12 Final value: 2.880832 After optimisation: 1 1.00000E-04 1.67978E+01 9.99900E+03 -1.25941E-06 2 0.00000E+00 3.61444E+00 9.99000E+02 7.20420E-07 3 1.00000E-04 9.14593E-01 9.99000E+02 -2.65497E-06 4 0.00000E+00 3.03271E+01 9.99000E+02 -8.27306E-08 5 0.00000E+00 4.07213E+01 9.99000E+02 -4.63674E-08 6 -9.99000E+02 -1.17280E+00 9.99000E+02 5.49829E-07 7 -9.99000E+02 -1.79475E+01 9.99000E+02 -1.76455E-08 8 -9.99000E+02 5.01349E+00 9.99000E+02 3.81014E-09 nvar, nfree, nbind: 8 8 0 Final model : 2.880832 4.20E-10 3 1 Laue 16.79782 1 0.00010 9999.00000 1 1 K_over T 14.20912 0.10927 3.61444 1 0.00000 999.00000 2 2 B_frag_imp T 1.00000 0.07720 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 0.91459 1 0.00010 999.00000 6 3 K_solv T 1.00000 0.01548 30.32713 1 0.00000 999.00000 7 4 B_solv T 0.00000 2.74954 1.0 -1 1.0 1.0 0 K_solv_imp F 40.72132 1 0.00000 999.00000 8 5 B_solv_imp T 1.00000 1.98134 -1.17280 1 -999.00000 999.00000 9 6 B_over T -8.90379 0.28597 -17.94749 1 -999.00000 999.00000 10 7 B11_over T -18.64370 0.21764 0.00000 -1 -999.00000 999.00000 11 B12_over F 0.00000 0.00000 5.01349 1 -999.00000 999.00000 12 8 B22_over T 4.79392 0.20994 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 12.93399 -1 -999.00000 999.00000 15 B33_over F 13.84979 0.00000