Details of MaxLik refinement

Calling alabaster 1 8 9 LO_res, K_over, B_aniso (new): 19350 30.00000 14.42554 -7.04996 -18.42635 0.00000 5.07384 0.00000 0.00000 13.35252 Calling optimiser: i var_all var_fixed constraint 1 14.42554 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 -7.04996 0.00000 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 10 -18.42635 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 5.07384 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 13.35252 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 -1.0 -1.0 var_free: 14.42554 1.00000 1.00000 0.00000 1.00000 -7.04996 -18.42635 5.07384 value: 3.34746567366829 0.125000000000000 0.859366299759415 f,g S 3.34746567 0.85936630 f,g F 3.14339687 0.85936630 D1, D2, P, A, A/P, sn, gs, a, d : 2.67372E-01 -6.50891E-02 2.02283E-01 2.04069E-01 1.00883E+00 1.02228E+01 -2.67372E-01 2.11183E+00 1.25000E-01 f,g G 3.14339687 0.47917819 f,g F 2.94021315 0.47917819 D1, D2, P, A, A/P, sn, gs, a, d : 3.15559E-01 -1.57780E-01 1.57780E-01 2.03184E-01 1.28777E+00 1.24748E+01 -3.15559E-01 1.40404E+00 5.00000E-01 f,g G 2.94021315 0.19557553 f,g F 2.84649503 0.19557553 D1, D2, P, A, A/P, sn, gs, a, d : 1.46128E-01 -7.30639E-02 7.30639E-02 9.37181E-02 1.28269E+00 9.36259E+00 -1.46128E-01 1.39409E+00 2.00000E+00 f,g G 2.84649503 0.07801791 f,g F 2.80591532 0.07801791 D1, D2, P, A, A/P, sn, gs, a, d : 6.36262E-02 -3.18131E-02 3.18131E-02 4.05797E-02 1.27557E+00 7.03591E+00 -6.36262E-02 1.38039E+00 8.00000E+00 f,g G 2.80591532 0.03164707 f,g F 2.78824648 0.03164707 D1, D2, P, A, A/P, sn, gs, a, d : 2.75246E-02 -1.37623E-02 1.37623E-02 1.76688E-02 1.28386E+00 5.99690E+00 -2.75246E-02 1.39637E+00 9.71229E+00 f,g G 2.78824648 0.01733961 f,g F 2.78031550 0.01733961 D1, D2, P, A, A/P, sn, gs, a, d : 1.24821E-02 -6.24107E-03 6.24107E-03 7.93098E-03 1.27077E+00 6.71486E+00 -1.24821E-02 1.37132E+00 9.71229E+00 f,g G 2.78031550 0.01007642 f,g F 2.77747425 0.01007642 D1, D2, P, A, A/P, sn, gs, a, d : 4.63336E-03 -2.31668E-03 2.31668E-03 2.84125E-03 1.22643E+00 7.60164E+00 -4.63336E-03 1.29271E+00 9.71229E+00 f,g G 2.77747425 0.00433779 f,g F 2.77689157 0.00433779 D1, D2, P, A, A/P, sn, gs, a, d : 1.01976E-03 -5.09879E-04 5.09879E-04 5.82678E-04 1.14278E+00 5.71798E+00 -1.01976E-03 1.16656E+00 9.82671E+00 f,g G 2.77689157 0.00111364 f,g F 2.77685570 0.00111364 D1, D2, P, A, A/P, sn, gs, a, d : 6.85463E-05 -3.42731E-05 3.42731E-05 3.58647E-05 1.04644E+00 1.89057E+00 -6.85463E-05 1.04870E+00 9.82671E+00 f,g G 2.77685570 0.00009057 f,g F 2.77685552 0.00009057 D1, D2, P, A, A/P, sn, gs, a, d : 3.74678E-07 -1.87339E-07 1.87339E-07 1.88042E-07 1.00375E+00 1.51573E-01 -3.74678E-07 1.00377E+00 9.82671E+00 f,g G 2.77685552 0.00000053 f,g F 2.77685552 0.00000053 D1, D2, P, A, A/P, sn, gs, a, d : 1.19956E-11 -5.99778E-12 5.99778E-12 5.98810E-12 9.98385E-01 8.78221E-04 -1.19956E-11 9.98388E-01 9.82671E+00 CONVERGENCE: FRTOL TEST SATISFIED value: 2.77685551683151 nfev, nfghev: 11 11 Final value: 2.776856 After optimisation: 1 1.00000E-04 1.65741E+01 9.99900E+03 -1.14681E-08 2 0.00000E+00 2.60284E+00 9.99000E+02 3.23220E-09 3 1.00000E-04 8.95618E-01 9.99000E+02 -5.30598E-07 4 0.00000E+00 3.24631E+01 9.99000E+02 -2.15747E-09 5 0.00000E+00 2.75162E+01 9.99000E+02 -1.92856E-08 6 -9.99000E+02 -4.08886E-01 9.99000E+02 2.64462E-08 7 -9.99000E+02 -1.79205E+01 9.99000E+02 -1.17669E-09 8 -9.99000E+02 4.97120E+00 9.99000E+02 -1.08712E-10 nvar, nfree, nbind: 8 8 0 Final model : 2.776856 1.71E-11 3 1 Laue 16.57413 1 0.00010 9999.00000 1 1 K_over T 14.42554 0.09341 2.60284 1 0.00000 999.00000 2 2 B_frag_imp T 1.00000 0.05348 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 0.89562 1 0.00010 999.00000 6 3 K_solv T 1.00000 0.01286 32.46311 1 0.00000 999.00000 7 4 B_solv T 0.00000 2.09373 1.0 -1 1.0 1.0 0 K_solv_imp F 27.51622 1 0.00000 999.00000 8 5 B_solv_imp T 1.00000 1.32995 -0.40889 1 -999.00000 999.00000 9 6 B_over T -7.04996 0.25122 -17.92050 1 -999.00000 999.00000 10 7 B11_over T -18.42635 0.19395 0.00000 -1 -999.00000 999.00000 11 B12_over F 0.00000 0.00000 4.97120 1 -999.00000 999.00000 12 8 B22_over T 5.07384 0.18576 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 12.94930 -1 -999.00000 999.00000 15 B33_over F 13.35252 0.00000