Details of MaxLik refinement
Calling alabaster 1 8 9 LO_res, K_over, B_aniso (new): 19349 30.00000 15.27200 -15.53561 -18.43912 0.00000 4.46809 0.00000 0.00000 13.97103 Calling optimiser: i var_all var_fixed constraint 1 15.27200 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 -15.53561 0.00000 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 10 -18.43912 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 4.46809 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 13.97103 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 -1.0 -1.0 var_free: 15.27200 1.00000 1.00000 0.00000 1.00000 -15.53561 -18.43912 4.46809 value: 6.75091369760061 0.125000000000000 3.68503718997612 f,g S 6.75091370 3.68503719 f,g F 6.17963421 3.68503719 D1, D2, P, A, A/P, sn, gs, a, d : 3.91225E-01 8.62770E-02 4.77502E-01 5.71279E-01 1.19639E+00 3.19109E+00 -3.91225E-01 4.00000E+00 1.25000E-01 f,g G 6.17963421 3.06766950 f,g F 22.54186851 3.06766950 D1, D2, P, A, A/P, sn, gs, a, d : 1.17153E+00 8.67941E-01 2.03947E+00 -1.63622E+01 -8.02277E+00 1.27253E+00 -1.17153E+00 2.50000E-01 5.00000E-01 f,g F 5.99748941 3.06766950 D1, D2, P, A, A/P, sn, gs, a, d : 4.93228E-01 3.54752E-01 8.47980E-01 1.82145E-01 2.14798E-01 6.07513E-01 -4.93228E-01 7.92759E-01 2.50000E-01 f,g G 5.99748941 4.97536434 f,g F 5.67597609 4.97536434 D1, D2, P, A, A/P, sn, gs, a, d : 3.95249E-01 -9.48355E-02 3.00413E-01 3.21513E-01 1.07024E+00 1.80813E-01 -3.95249E-01 2.68018E+00 1.25000E-01 f,g G 5.67597609 2.48140225 f,g F 4.97428438 2.48140225 D1, D2, P, A, A/P, sn, gs, a, d : 6.91744E-01 8.86348E-02 7.80379E-01 7.01692E-01 8.99168E-01 1.32504E+00 -6.91744E-01 4.00000E+00 4.84610E-01 f,g G 4.97428438 1.74055292 f,g F 3.83157562 1.74055292 D1, D2, P, A, A/P, sn, gs, a, d : 2.65036E+00 -5.54317E-01 2.09604E+00 1.14271E+00 5.45175E-01 9.53566E+00 -2.65036E+00 8.78970E-01 1.93844E+00 f,g G 3.83157562 0.32116561 f,g F 3.50444362 0.32116561 D1, D2, P, A, A/P, sn, gs, a, d : 5.45018E-01 -2.72509E-01 2.72509E-01 3.27132E-01 1.20044E+00 8.11275E+00 -5.45018E-01 1.25069E+00 7.75377E+00 f,g G 3.50444362 0.09196140 f,g F 3.36477500 0.09196140 D1, D2, P, A, A/P, sn, gs, a, d : 2.16428E-01 -1.07502E-01 1.08926E-01 1.39669E-01 1.28223E+00 1.46133E+01 -2.16428E-01 1.40979E+00 1.01466E+01 f,g G 3.36477500 0.03261325 f,g F 3.37203290 0.03261325 D1, D2, P, A, A/P, sn, gs, a, d : 7.17825E-02 -3.90652E-02 3.27173E-02 -7.25789E-03 -2.21836E-01 1.34264E+01 -7.17825E-02 4.54087E-01 2.06016E+01 f,g F 3.37349336 0.03261325 D1, D2, P, A, A/P, sn, gs, a, d : 8.64751E-02 -5.81188E-02 2.83563E-02 -8.71835E-03 -3.07458E-01 1.57755E+01 -8.64751E-02 4.54207E-01 6.09675E+00 f,g F 3.36975054 0.03261325 D1, D2, P, A, A/P, sn, gs, a, d : 9.12214E-02 -6.13136E-02 2.99078E-02 -4.97553E-03 -1.66362E-01 1.55907E+01 -9.12214E-02 4.74139E-01 3.04838E+00 f,g F 3.36245998 0.03261325 D1, D2, P, A, A/P, sn, gs, a, d : 1.00183E-01 -6.74982E-02 3.26846E-02 2.31502E-03 7.08293E-02 1.51102E+01 -1.00183E-01 5.11827E-01 1.52419E+00 f,g G 3.36245998 0.07405984 f,g F 21.84503370 0.07405984 D1, D2, P, A, A/P, sn, gs, a, d : 1.22000E-01 6.01871E-02 1.82187E-01 -1.84826E+01 -1.01448E+02 4.82222E+00 -1.22000E-01 2.50000E-01 7.62094E-01 f,g F 31.40695187 0.07405984 D1, D2, P, A, A/P, sn, gs, a, d : 1.33305E-01 4.93630E-02 1.82668E-01 -2.80445E+01 -1.53527E+02 2.68193E+00 -1.33305E-01 2.50000E-01 3.81047E-01 f,g F 3.37386792 0.07405984 D1, D2, P, A, A/P, sn, gs, a, d : 9.36333E-02 2.33737E-02 1.17007E-01 -1.14079E-02 -9.74979E-02 1.62609E+00 -9.36333E-02 4.45698E-01 1.90524E-01 f,g F 3.31322067 0.07405984 D1, D2, P, A, A/P, sn, gs, a, d : 4.95591E-02 6.41858E-03 5.59777E-02 4.92393E-02 8.79624E-01 8.42159E-01 -4.95591E-02 7.74941E+01 9.52618E-02 f,g G 3.31322067 0.04845081 f,g F 3.28029813 0.04845081 D1, D2, P, A, A/P, sn, gs, a, d : 7.71965E-02 -3.85739E-02 3.86226E-02 3.29225E-02 8.52416E-01 3.18873E+01 -7.71965E-02 8.71804E-01 3.81047E-01 f,g G 3.28029813 0.06387578 f,g F 3.26436474 0.06387578 D1, D2, P, A, A/P, sn, gs, a, d : 2.68397E-02 -1.34198E-02 1.34198E-02 1.59334E-02 1.18730E+00 1.40499E+01 -2.68397E-02 1.23047E+00 1.52419E+00 f,g G 3.26436474 0.02103960 f,g F 3.26192988 0.02103960 D1, D2, P, A, A/P, sn, gs, a, d : 6.28365E-03 -3.14182E-03 3.14182E-03 2.43486E-03 7.74983E-01 5.91282E+00 -6.28365E-03 8.16315E-01 6.09675E+00 f,g G 3.26192988 0.00965221 f,g F 3.26127631 0.00965221 D1, D2, P, A, A/P, sn, gs, a, d : 1.46499E-03 -7.32496E-04 7.32496E-04 6.53571E-04 8.92253E-01 1.68999E+01 -1.46499E-03 9.02733E-01 6.09675E+00 f,g G 3.26127631 0.00427064 f,g F 3.26121071 0.00427064 D1, D2, P, A, A/P, sn, gs, a, d : 1.23947E-04 -6.19734E-05 6.19734E-05 6.56017E-05 1.05855E+00 2.82119E+00 -1.23947E-04 1.06219E+00 1.52561E+01 f,g G 3.26121071 0.00034919 f,g F 3.26120993 0.00034919 D1, D2, P, A, A/P, sn, gs, a, d : 1.52947E-06 -7.64735E-07 7.64735E-07 7.73440E-07 1.01138E+00 6.00412E-01 -1.52947E-06 1.01151E+00 1.52561E+01 f,g G 3.26120993 0.00000636 f,g F 3.26120993 0.00000636 D1, D2, P, A, A/P, sn, gs, a, d : 4.72850E-10 -2.36425E-10 2.36425E-10 2.36465E-10 1.00017E+00 1.14518E-02 -4.72850E-10 1.00017E+00 1.52561E+01 CONVERGENCE: FRTOL TEST SATISFIED value: 3.26120993285527 nfev, nfghev: 23 16 Final value: 3.261210 After optimisation: 1 1.00000E-04 1.75252E+01 9.99900E+03 4.59318E-08 2 0.00000E+00 2.07161E+01 9.99000E+02 -9.55640E-08 3 1.00000E-04 9.50000E-01 9.99000E+02 -6.35553E-06 4 0.00000E+00 2.44988E+01 9.99000E+02 -1.88140E-08 5 0.00000E+00 1.12147E+01 9.99000E+02 -5.94818E-08 6 -9.99000E+02 -1.07435E+01 9.99000E+02 8.67328E-08 7 -9.99000E+02 -1.87494E+01 9.99000E+02 -2.18889E-09 8 -9.99000E+02 6.11582E+00 9.99000E+02 7.97536E-10 nvar, nfree, nbind: 8 8 0 Final model : 3.261210 2.07E-09 3 1 Laue 17.52519 1 0.00010 9999.00000 1 1 K_over T 15.27200 0.18347 20.71608 1 0.00000 999.00000 2 2 B_frag_imp T 1.00000 0.39892 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 0.95000 1 0.00010 999.00000 6 3 K_solv T 1.00000 0.01854 24.49884 1 0.00000 999.00000 7 4 B_solv T 0.00000 4.25747 1.0 -1 1.0 1.0 0 K_solv_imp F 11.21469 1 0.00000 999.00000 8 5 B_solv_imp T 1.00000 3.87532 -10.74349 1 -999.00000 999.00000 9 6 B_over T -15.53561 0.44239 -18.74944 1 -999.00000 999.00000 10 7 B11_over T -18.43912 0.33565 0.00000 -1 -999.00000 999.00000 11 B12_over F 0.00000 0.00000 6.11582 1 -999.00000 999.00000 12 8 B22_over T 4.46809 0.32897 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 12.63362 -1 -999.00000 999.00000 15 B33_over F 13.97103 0.00000