Details of MaxLik refinement
Calling alabaster 1 8 9 LO_res, K_over, B_aniso (new): 19350 30.00000 15.27183 -15.53598 -18.43912 0.00000 4.46810 0.00000 0.00000 13.97103 Calling optimiser: i var_all var_fixed constraint 1 15.27183 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 -15.53598 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 4.46810 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: 15.27183 1.00000 1.00000 0.00000 1.00000 -15.53598 -18.43912 4.46810 value: 6.75165296909409 0.125000000000000 3.68538290260660 f,g S 6.75165297 3.68538290 f,g F 6.27754314 3.68538290 D1, D2, P, A, A/P, sn, gs, a, d : 3.75718E-01 5.19273E-02 4.27646E-01 4.74110E-01 1.10865E+00 2.64476E+00 -3.75718E-01 4.00000E+00 1.25000E-01 f,g G 6.27754314 3.07912905 f,g F 22.96638500 3.07912905 D1, D2, P, A, A/P, sn, gs, a, d : 1.21780E+00 7.14963E-01 1.93276E+00 -1.66888E+01 -8.63472E+00 1.40071E+00 -1.21780E+00 2.50000E-01 5.00000E-01 f,g F 6.10765998 3.07912905 D1, D2, P, A, A/P, sn, gs, a, d : 4.68816E-01 3.26148E-01 7.94964E-01 1.69883E-01 2.13699E-01 6.67946E-01 -4.68816E-01 7.84149E-01 2.50000E-01 f,g G 6.10765998 5.08622539 f,g F 5.75984410 5.08622539 D1, D2, P, A, A/P, sn, gs, a, d : 4.16588E-01 -9.25108E-02 3.24077E-01 3.47816E-01 1.07325E+00 1.96944E-01 -4.16588E-01 3.02875E+00 1.25000E-01 f,g G 5.75984410 2.73174206 f,g F 5.00981621 2.73174206 D1, D2, P, A, A/P, sn, gs, a, d : 7.54920E-01 7.55996E-02 8.30519E-01 7.50028E-01 9.03083E-01 1.45448E+00 -7.54920E-01 7.71591E+01 5.00000E-01 f,g G 5.00981621 1.89067228 f,g F 4.11343989 1.89067228 D1, D2, P, A, A/P, sn, gs, a, d : 1.84402E+00 -5.28430E-01 1.31559E+00 8.96376E-01 6.81348E-01 1.17194E+01 -1.84402E+00 9.72949E-01 2.00000E+00 f,g G 4.11343989 0.50486013 f,g F 3.66855724 0.50486013 D1, D2, P, A, A/P, sn, gs, a, d : 7.15297E-01 -3.57649E-01 3.57649E-01 4.44883E-01 1.24391E+00 8.35222E+00 -7.15297E-01 1.32259E+00 8.00000E+00 f,g G 3.66855724 0.16411938 f,g F 3.50428963 0.16411938 D1, D2, P, A, A/P, sn, gs, a, d : 2.93352E-01 -1.45267E-01 1.48084E-01 1.64268E-01 1.10929E+00 3.38014E+01 -2.93352E-01 1.13628E+00 1.10466E+01 f,g G 3.50428963 0.23358282 f,g F 22.36571326 0.23358282 D1, D2, P, A, A/P, sn, gs, a, d : 3.03023E-01 -1.82530E-01 1.20494E-01 -1.88614E+01 -1.56535E+02 1.64190E+01 -3.03023E-01 2.50000E-01 3.84079E+01 f,g F 22.36571326 0.23358282 D1, D2, P, A, A/P, sn, gs, a, d : 3.03023E-01 -1.82530E-01 1.20494E-01 -1.88614E+01 -1.56535E+02 1.64190E+01 -3.03023E-01 2.50000E-01 4.10475E+00 OPTIMIZER: Predicting identical change: recomputing... D1, D2, P, A, A/P, sn, gs, a, d : 3.03023E-01 -1.82530E-01 1.20494E-01 -1.88614E+01 -1.56535E+02 1.64190E+01 -3.03023E-01 2.50000E-01 2.05237E+00 OPTIMIZER: Predicting identical change: recomputing... D1, D2, P, A, A/P, sn, gs, a, d : 2.70008E-01 -1.35004E-01 1.35004E-01 -1.88614E+01 -1.39710E+02 1.39701E+01 -2.70008E-01 2.50000E-01 1.02619E+00 f,g F 3.39638055 0.23358282 D1, D2, P, A, A/P, sn, gs, a, d : 2.70008E-01 -1.35004E-01 1.35004E-01 1.07909E-01 7.99301E-01 1.39701E+01 -2.70008E-01 8.32848E-01 5.13093E-01 f,g G 3.39638055 0.41469523 OPTIMIZER: Predicting identical change: recomputing... D1, D2, P, A, A/P, sn, gs, a, d : 1.37796E-01 -6.88981E-02 6.88981E-02 3.39638E+00 4.92957E+01 1.18322E+01 -1.37796E-01 4.00000E+00 2.05237E+00 f,g G 3.30995224 0.12266733 f,g F 3.27917947 0.12266733 D1, D2, P, A, A/P, sn, gs, a, d : 4.81914E-02 -2.40957E-02 2.40957E-02 3.07728E-02 1.27711E+00 7.19197E+00 -4.81914E-02 1.38333E+00 8.20949E+00 f,g G 3.27917947 0.08152076 f,g F 3.45394784 0.08152076 D1, D2, P, A, A/P, sn, gs, a, d : 3.84098E-01 -2.44918E-01 1.39180E-01 -1.74768E-01 -1.25570E+00 1.89830E+01 -3.84098E-01 3.43640E-01 9.94887E+00 f,g F 3.45394784 0.08152076 D1, D2, P, A, A/P, sn, gs, a, d : 3.84098E-01 -2.44918E-01 1.39180E-01 -1.74768E-01 -1.25570E+00 1.89830E+01 -3.84098E-01 3.43640E-01 4.97443E+00 OPTIMIZER: Predicting identical change: recomputing... D1, D2, P, A, A/P, sn, gs, a, d : 3.84098E-01 -2.44918E-01 1.39180E-01 -1.74768E-01 -1.25570E+00 1.89830E+01 -3.84098E-01 3.43640E-01 2.48722E+00 OPTIMIZER: Predicting identical change: recomputing... D1, D2, P, A, A/P, sn, gs, a, d : 3.84098E-01 -2.44918E-01 1.39180E-01 -1.74768E-01 -1.25570E+00 1.89830E+01 -3.84098E-01 3.43640E-01 1.24361E+00 OPTIMIZER: Predicting identical change: recomputing... D1, D2, P, A, A/P, sn, gs, a, d : 3.40097E-01 -1.91519E-01 1.48578E-01 -1.74768E-01 -1.17627E+00 1.61137E+01 -3.40097E-01 3.30278E-01 6.21804E-01 f,g F 3.39008978 0.08152076 D1, D2, P, A, A/P, sn, gs, a, d : 1.72265E-01 -3.28706E-02 1.39395E-01 -1.10910E-01 -7.95657E-01 8.26439E+00 -1.72265E-01 3.04167E-01 3.10902E-01 f,g F 3.33657783 0.08152076 D1, D2, P, A, A/P, sn, gs, a, d : 8.83490E-02 -3.75645E-04 8.79734E-02 -5.73984E-02 -6.52451E-01 4.51422E+00 -8.83490E-02 3.03090E-01 1.55451E-01 f,g F 3.28966715 0.08152076 D1, D2, P, A, A/P, sn, gs, a, d : 4.07370E-02 3.15059E-03 4.38876E-02 -1.04877E-02 -2.38967E-01 2.62017E+00 -4.07370E-02 3.97631E-01 7.77255E-02 f,g F 3.27442765 0.08152076 D1, D2, P, A, A/P, sn, gs, a, d : 2.07008E-02 7.75673E-04 2.14765E-02 4.75182E-03 2.21257E-01 1.31087E+00 -2.07008E-02 6.48969E-01 3.88628E-02 f,g G 3.27442765 0.02969769 f,g F 3.27180956 0.02969769 D1, D2, P, A, A/P, sn, gs, a, d : 2.81482E-03 -2.02208E-04 2.61261E-03 2.61809E-03 1.00210E+00 2.76938E+00 -2.81482E-03 7.15405E+00 1.94314E-02 f,g G 3.27180956 0.02474183 f,g F 3.26443289 0.02474183 D1, D2, P, A, A/P, sn, gs, a, d : 1.03830E-02 -3.38013E-03 7.00288E-03 7.37667E-03 1.05338E+00 1.07957E+01 -1.03830E-02 1.72685E+00 7.77255E-02 f,g G 3.26443289 0.00753173 f,g F 3.26150114 0.00753173 D1, D2, P, A, A/P, sn, gs, a, d : 5.15473E-03 -2.57736E-03 2.57736E-03 2.93175E-03 1.13750E+00 8.21140E+00 -5.15473E-03 1.15942E+00 3.10902E-01 f,g G 3.26150114 0.00066804 f,g F 3.26131454 0.00066804 D1, D2, P, A, A/P, sn, gs, a, d : 3.53433E-04 -1.76717E-04 1.76717E-04 1.86596E-04 1.05591E+00 3.01999E+00 -3.53433E-04 1.05922E+00 1.24361E+00 f,g G 3.26131454 0.00010140 f,g F 3.26131300 0.00010140 D1, D2, P, A, A/P, sn, gs, a, d : 3.07100E-06 -1.53550E-06 1.53550E-06 1.54680E-06 1.00736E+00 4.47802E-01 -3.07100E-06 1.00742E+00 3.19883E+00 f,g G 3.26131300 0.00000355 f,g F 3.26131300 0.00000355 D1, D2, P, A, A/P, sn, gs, a, d : 4.43172E-10 -2.21586E-10 2.21586E-10 2.21622E-10 1.00016E+00 8.16666E-03 -4.43172E-10 1.00016E+00 3.19883E+00 CONVERGENCE: FRTOL TEST SATISFIED value: 3.26131299622007 nfev, nfghev: 24 17 Final value: 3.261313 After optimisation: 1 1.00000E-04 1.75347E+01 9.99900E+03 -1.04064E-08 2 0.00000E+00 2.06954E+01 9.99000E+02 -2.81872E-07 3 1.00000E-04 9.50055E-01 9.99000E+02 -3.54044E-06 4 0.00000E+00 2.40766E+01 9.99000E+02 -1.59952E-08 5 0.00000E+00 1.17012E+01 9.99000E+02 -5.56466E-08 6 -9.99000E+02 -1.07276E+01 9.99000E+02 6.59295E-08 7 -9.99000E+02 -1.87490E+01 9.99000E+02 -5.49173E-11 8 -9.99000E+02 6.11554E+00 9.99000E+02 1.30828E-09 nvar, nfree, nbind: 8 8 0 Final model : 3.261313 1.24E-09 3 1 Laue 17.53468 1 0.00010 9999.00000 1 1 K_over T 15.27183 0.18353 20.69539 1 0.00000 999.00000 2 2 B_frag_imp T 1.00000 0.39837 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 0.95006 1 0.00010 999.00000 6 3 K_solv T 1.00000 0.01855 24.07662 1 0.00000 999.00000 7 4 B_solv T 0.00000 4.24960 1.0 -1 1.0 1.0 0 K_solv_imp F 11.70122 1 0.00000 999.00000 8 5 B_solv_imp T 1.00000 3.86095 -10.72756 1 -999.00000 999.00000 9 6 B_over T -15.53598 0.44220 -18.74899 1 -999.00000 999.00000 10 7 B11_over T -18.43912 0.33563 0.00000 -1 -999.00000 999.00000 11 B12_over F 0.00000 0.00000 6.11554 1 -999.00000 999.00000 12 8 B22_over T 4.46810 0.32895 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 12.63345 -1 -999.00000 999.00000 15 B33_over F 13.97103 0.00000