Details of MaxLik refinement
Calling alabaster 1 8 9 LO_res, K_over, B_aniso (new): 19350 30.00000 13.86950 0.00000 -17.45445 0.00000 5.05525 0.00000 0.00000 12.39920 Calling optimiser: i var_all var_fixed constraint 1 13.86950 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 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 10 -17.45445 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 5.05525 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 12.39920 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 -1.0 -1.0 var_free: 13.86950 1.00000 1.00000 0.00000 1.00000 0.00000 -17.45445 5.05525 value: 8.58592382658521 0.125000000000000 5.27418216282765 f,g S 8.58592383 5.27418216 f,g F 8.07478610 5.27418216 D1, D2, P, A, A/P, sn, gs, a, d : 5.36317E-01 -2.74207E-02 5.08897E-01 5.11138E-01 1.00440E+00 1.06897E+00 -5.36317E-01 1.06499E+01 1.25000E-01 f,g G 8.07478610 4.49118943 f,g F 6.20894985 4.49118943 D1, D2, P, A, A/P, sn, gs, a, d : 2.65988E+00 -1.10078E+00 1.55910E+00 1.86584E+00 1.19674E+00 2.83002E+00 -2.65988E+00 1.67489E+00 5.00000E-01 f,g G 6.20894985 2.07571622 f,g F 17.32530774 2.07571622 D1, D2, P, A, A/P, sn, gs, a, d : 2.80619E+00 -5.32250E-01 2.27394E+00 -1.11164E+01 -4.88858E+00 2.55452E+01 -2.80619E+00 2.50000E-01 2.00000E+00 f,g F 4.97383170 2.07571622 D1, D2, P, A, A/P, sn, gs, a, d : 1.80542E+00 -7.64500E-01 1.04092E+00 1.23512E+00 1.18657E+00 5.87299E+00 -1.80542E+00 1.58287E+00 1.00000E+00 f,g G 4.97383170 0.96087321 f,g F 4.37483414 0.96087321 D1, D2, P, A, A/P, sn, gs, a, d : 1.32038E+00 -4.57323E-01 8.63052E-01 5.98998E-01 6.94046E-01 4.74713E+00 -1.32038E+00 9.15176E-01 4.00000E+00 f,g G 4.37483414 0.45688032 f,g F 18.75302912 0.45688032 D1, D2, P, A, A/P, sn, gs, a, d : 1.38939E+00 -4.60429E-01 9.28964E-01 -1.43782E+01 -1.54777E+01 8.48754E+00 -1.38939E+00 2.50000E-01 4.34446E+00 f,g F 22.57972664 0.45688032 D1, D2, P, A, A/P, sn, gs, a, d : 1.01449E+00 -1.06625E-02 1.00383E+00 -1.82049E+01 -1.81355E+01 4.63552E+00 -1.01449E+00 2.50000E-01 2.12188E+00 f,g F 30.63499509 0.45688032 D1, D2, P, A, A/P, sn, gs, a, d : 8.35530E-01 1.22873E-01 9.58403E-01 -2.62602E+01 -2.73999E+01 3.07070E+00 -8.35530E-01 2.50000E-01 1.06094E+00 f,g F 4.04829991 0.45688032 D1, D2, P, A, A/P, sn, gs, a, d : 6.19286E-01 6.35206E-02 6.82806E-01 3.26534E-01 4.78224E-01 2.02364E+00 -6.19286E-01 1.05770E+00 5.30471E-01 f,g G 4.04829991 0.98114033 f,g F 3.65954854 0.98114033 D1, D2, P, A, A/P, sn, gs, a, d : 7.61362E-01 -5.78285E-01 1.83077E-01 3.88751E-01 2.12344E+00 9.09419E+00 -7.61362E-01 1.02166E+00 2.12188E+00 f,g G 3.65954854 0.11978568 f,g F 3.47454195 0.11978568 D1, D2, P, A, A/P, sn, gs, a, d : 2.72255E-01 -1.21126E-01 1.51129E-01 1.85007E-01 1.22416E+00 1.35556E+01 -2.72255E-01 1.56023E+00 8.48754E+00 f,g G 3.47454195 0.06863903 f,g F 3.35330305 0.06863903 D1, D2, P, A, A/P, sn, gs, a, d : 1.90493E-01 -9.52467E-02 9.52467E-02 1.21239E-01 1.27289E+00 5.05988E+00 -1.90493E-01 1.37531E+00 2.11499E+01 f,g G 3.35330305 0.02379814 f,g F 3.30007748 0.02379814 D1, D2, P, A, A/P, sn, gs, a, d : 8.33493E-02 -4.16746E-02 4.16746E-02 5.32256E-02 1.27717E+00 5.45450E+00 -8.33493E-02 1.38345E+00 2.11499E+01 f,g G 3.30007748 0.00859951 f,g F 3.27962933 0.00859951 D1, D2, P, A, A/P, sn, gs, a, d : 3.28767E-02 -1.64384E-02 1.64384E-02 2.04482E-02 1.24393E+00 4.83775E+00 -3.28767E-02 1.32263E+00 2.11499E+01 f,g G 3.27962933 0.00288022 f,g F 3.27428090 0.00288022 D1, D2, P, A, A/P, sn, gs, a, d : 9.02775E-03 -4.51387E-03 4.51387E-03 5.34843E-03 1.18489E+00 3.43811E+00 -9.02775E-03 1.22682E+00 2.11499E+01 f,g G 3.27428090 0.00082602 f,g F 3.27363344 0.00082602 D1, D2, P, A, A/P, sn, gs, a, d : 1.18221E-03 -5.91103E-04 5.91103E-04 6.47461E-04 1.09534E+00 2.34927E+00 -1.18221E-03 1.10539E+00 2.11499E+01 f,g G 3.27363344 0.00023922 f,g F 3.27361734 0.00023922 D1, D2, P, A, A/P, sn, gs, a, d : 3.15724E-05 -1.57862E-05 1.57862E-05 1.61002E-05 1.01989E+00 6.87960E-01 -3.15724E-05 1.02029E+00 2.11499E+01 f,g G 3.27361734 0.00001733 f,g F 3.27361732 0.00001733 D1, D2, P, A, A/P, sn, gs, a, d : 3.08796E-08 -1.54398E-08 1.54398E-08 1.54520E-08 1.00079E+00 3.92889E-02 -3.08796E-08 1.00079E+00 2.11499E+01 f,g G 3.27361732 0.00000004 f,g F 3.27361732 0.00000004 D1, D2, P, A, A/P, sn, gs, a, d : 5.05733E-14 -2.52867E-14 2.52867E-14 1.86517E-14 7.37612E-01 9.01783E-05 -5.05733E-14 7.92149E-01 2.11499E+01 CONVERGENCE: FRTOL TEST SATISFIED value: 3.27361732356601 nfev, nfghev: 19 15 Final value: 3.273617 After optimisation: 1 1.00000E-04 1.75842E+01 9.99900E+03 2.05582E-09 2 0.00000E+00 2.40449E+01 9.99000E+02 -2.82042E-09 3 1.00000E-04 9.75461E-01 9.99000E+02 -4.44176E-08 4 0.00000E+00 3.24395E+01 9.99000E+02 -1.74821E-10 5 0.00000E+00 2.77193E+00 9.99000E+02 -5.81658E-10 6 -9.99000E+02 -1.04152E+01 9.99000E+02 3.84867E-11 7 -9.99000E+02 -1.82495E+01 9.99000E+02 -5.25820E-12 8 -9.99000E+02 5.97832E+00 9.99000E+02 3.46317E-12 nvar, nfree, nbind: 8 8 0 Final model : 3.273617 1.71E-13 3 1 Laue 17.58422 1 0.00010 9999.00000 1 1 K_over T 13.86950 0.18711 24.04486 1 0.00000 999.00000 2 2 B_frag_imp T 1.00000 0.44328 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 0.97546 1 0.00010 999.00000 6 3 K_solv T 1.00000 0.01844 32.43947 1 0.00000 999.00000 7 4 B_solv T 0.00000 4.69256 1.0 -1 1.0 1.0 0 K_solv_imp F 2.77193 1 0.00000 999.00000 8 5 B_solv_imp T 1.00000 4.26387 -10.41516 1 -999.00000 999.00000 9 6 B_over T 0.00000 0.45153 -18.24947 1 -999.00000 999.00000 10 7 B11_over T -17.45445 0.34278 0.00000 -1 -999.00000 999.00000 11 B12_over F 0.00000 0.00000 5.97832 1 -999.00000 999.00000 12 8 B22_over T 5.05525 0.33531 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 12.27114 -1 -999.00000 999.00000 15 B33_over F 12.39920 0.00000