Details of MaxLik refinement

Calling alabaster 1 8 9 LO_res, K_over, B_aniso (new): 25595 30.00000 1.36075 -38.30063 0.33612 0.00000 0.33612 0.00000 0.00000 -0.67225 Calling optimiser: i var_all var_fixed constraint 1 1.36075 0.00000 1.0 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 3 1.00000 1.00000 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 5 0.00000 0.00000 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 7 0.00000 0.00000 0.0 0.0 0.0 1.0 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 9 -38.30063 0.00000 0.0 0.0 0.0 0.0 0.0 1.0 0.0 10 0.33612 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 1.0 11 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 0.33612 0.00000 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 14 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 -0.67225 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 -2.0 var_free: 1.36075 1.00000 1.00000 0.00000 1.00000 -38.30063 0.33612 value: 6.78679327937613 0.125000000000000 2.42364676330992 f,g S 6.78679328 2.42364676 f,g F 6.60870615 2.42364676 D1, D2, P, A, A/P, sn, gs, a, d : 1.93099E-01 -1.56950E-02 1.77404E-01 1.78087E-01 1.00385E+00 6.90026E-01 -1.93099E-01 6.43138E+00 1.25000E-01 f,g G 6.60870615 1.88861578 f,g F 6.06628590 1.88861578 D1, D2, P, A, A/P, sn, gs, a, d : 7.57849E-01 -2.73965E-01 4.83884E-01 5.42420E-01 1.12097E+00 2.57281E+00 -7.57849E-01 1.75893E+00 5.00000E-01 f,g G 6.06628590 0.70497780 f,g F 5.51722881 0.70497780 D1, D2, P, A, A/P, sn, gs, a, d : 1.15708E+00 -5.25046E-01 6.32037E-01 5.49057E-01 8.68711E-01 8.40450E+00 -1.15708E+00 9.51508E-01 2.00000E+00 f,g G 5.51722881 1.38845073 f,g F 5.47898222 1.38845073 D1, D2, P, A, A/P, sn, gs, a, d : 1.39661E+00 -5.40774E-01 8.55832E-01 3.82466E-02 4.46894E-02 2.38600E+01 -1.39661E+00 5.14078E-01 7.99695E+00 f,g G 5.47898222 1.40507474 f,g F 18.17522723 1.40507474 D1, D2, P, A, A/P, sn, gs, a, d : 1.55982E+00 -1.15996E+00 3.99864E-01 -1.26962E+01 -3.17514E+01 7.45421E+01 -1.55982E+00 2.50000E-01 3.99848E+00 f,g F 18.17522723 1.40507474 D1, D2, P, A, A/P, sn, gs, a, d : 1.55982E+00 -1.15996E+00 3.99864E-01 -1.26962E+01 -3.17514E+01 7.45421E+01 -1.55982E+00 2.50000E-01 1.99924E+00 OPTIMIZER: Predicting identical change: recomputing... D1, D2, P, A, A/P, sn, gs, a, d : 1.55982E+00 -1.15996E+00 3.99864E-01 -1.26962E+01 -3.17514E+01 7.45421E+01 -1.55982E+00 2.50000E-01 9.99619E-01 OPTIMIZER: Predicting identical change: recomputing... D1, D2, P, A, A/P, sn, gs, a, d : 9.07300E-01 -5.77545E-02 8.49546E-01 -1.26962E+01 -1.49447E+01 3.90711E+01 -9.07300E-01 2.50000E-01 4.99809E-01 f,g F 5.52676834 1.40507474 D1, D2, P, A, A/P, sn, gs, a, d : 5.64543E-01 -1.92063E-02 5.45337E-01 -4.77861E-02 -8.76268E-02 2.03685E+01 -5.64543E-01 4.60980E-01 2.49905E-01 f,g F 5.29356669 1.40507474 D1, D2, P, A, A/P, sn, gs, a, d : 2.05372E-01 4.63190E-03 2.10004E-01 1.85416E-01 8.82916E-01 9.47320E+00 -2.05372E-01 5.14558E+00 1.24952E-01 f,g G 5.29356669 1.24632332 f,g F 5.00785663 1.24632332 D1, D2, P, A, A/P, sn, gs, a, d : 7.73119E-01 -5.33511E-01 2.39608E-01 2.85710E-01 1.19241E+00 3.58750E+01 -7.73119E-01 7.93091E-01 4.99809E-01 f,g G 5.00785663 0.71972304 f,g F 6.42724007 0.71972304 D1, D2, P, A, A/P, sn, gs, a, d : 6.36518E-01 2.27831E-01 8.64349E-01 -1.41938E+00 -1.64214E+00 5.21998E+01 -6.36518E-01 2.50000E-01 1.99924E+00 f,g F 5.57904627 0.71972304 D1, D2, P, A, A/P, sn, gs, a, d : 3.63866E-01 -1.30702E-01 2.33165E-01 -5.71190E-01 -2.44973E+00 2.21989E+01 -3.63866E-01 2.50000E-01 9.99619E-01 f,g F 5.04719231 0.71972304 D1, D2, P, A, A/P, sn, gs, a, d : 2.14754E-01 -1.01035E-01 1.13719E-01 -3.93357E-02 -3.45903E-01 8.48341E+00 -2.14754E-01 4.22595E-01 4.99809E-01 f,g F 4.94646862 0.71972304 D1, D2, P, A, A/P, sn, gs, a, d : 1.33277E-01 -4.68493E-02 8.64278E-02 6.13880E-02 7.10281E-01 4.24312E+00 -1.33277E-01 9.26964E-01 2.49905E-01 f,g G 4.94646862 0.26430782 f,g F 6.01252618 0.26430782 D1, D2, P, A, A/P, sn, gs, a, d : 5.81490E-01 1.16513E-01 6.98003E-01 -1.06606E+00 -1.52730E+00 1.55537E+02 -5.81490E-01 2.50000E-01 9.99619E-01 f,g F 5.15896383 0.26430782 D1, D2, P, A, A/P, sn, gs, a, d : 2.91840E-01 8.80608E-02 3.79901E-01 -2.12495E-01 -5.59344E-01 8.39128E+01 -2.91840E-01 2.89331E-01 4.99809E-01 f,g F 4.88410238 0.26430782 D1, D2, P, A, A/P, sn, gs, a, d : 1.48699E-01 2.34582E-02 1.72158E-01 6.23662E-02 3.62263E-01 4.45726E+01 -1.48699E-01 8.61196E-01 2.49905E-01 f,g G 4.88410238 0.56454626 f,g F 33.44615300 0.56454626 D1, D2, P, A, A/P, sn, gs, a, d : 3.40129E-01 -1.23703E-01 2.16426E-01 -2.85621E+01 -1.31971E+02 2.98317E+01 -3.40129E-01 2.50000E-01 9.99619E-01 f,g F 7.72004444 0.56454626 D1, D2, P, A, A/P, sn, gs, a, d : 3.40063E-01 -1.29947E-01 2.10116E-01 -2.83594E+00 -1.34970E+01 2.53839E+01 -3.40063E-01 2.50000E-01 4.99809E-01 f,g F 5.04067934 0.56454626 D1, D2, P, A, A/P, sn, gs, a, d : 2.14884E-01 -4.36232E-02 1.71261E-01 -1.56577E-01 -9.14259E-01 1.31827E+01 -2.14884E-01 2.89242E-01 2.49905E-01 f,g F 4.78997194 0.56454626 D1, D2, P, A, A/P, sn, gs, a, d : 1.23378E-01 -1.57033E-02 1.07674E-01 9.41304E-02 8.74213E-01 6.59222E+00 -1.23378E-01 2.10921E+00 1.24952E-01 f,g G 4.78997194 0.29898908 f,g F 4.76272065 0.29898908 D1, D2, P, A, A/P, sn, gs, a, d : 6.35051E-02 -3.17526E-02 3.17526E-02 2.72513E-02 8.58240E-01 2.24871E+01 -6.35051E-02 8.75841E-01 4.99809E-01 f,g G 4.76272065 0.09683881 f,g F 4.75677286 0.09683881 D1, D2, P, A, A/P, sn, gs, a, d : 9.80026E-03 -4.90013E-03 4.90013E-03 5.94779E-03 1.21380E+00 3.16943E+00 -9.80026E-03 1.27194E+00 1.99924E+00 f,g G 4.75677286 0.02663982 f,g F 4.75515784 0.02663982 D1, D2, P, A, A/P, sn, gs, a, d : 2.69733E-03 -1.34866E-03 1.34866E-03 1.61502E-03 1.19750E+00 3.33462E+00 -2.69733E-03 1.24610E+00 4.03133E+00 f,g G 4.75515784 0.00764556 f,g F 4.75493675 0.00764556 D1, D2, P, A, A/P, sn, gs, a, d : 4.02885E-04 -2.01442E-04 2.01442E-04 2.21087E-04 1.09752E+00 1.87523E+00 -4.02885E-04 1.10805E+00 4.15527E+00 f,g G 4.75493675 0.00119896 f,g F 4.75493112 0.00119896 D1, D2, P, A, A/P, sn, gs, a, d : 1.10486E-05 -5.52432E-06 5.52432E-06 5.62850E-06 1.01886E+00 3.63942E-01 -1.10486E-05 1.01922E+00 4.15527E+00 f,g G 4.75493112 0.00003635 f,g F 4.75493112 0.00003635 D1, D2, P, A, A/P, sn, gs, a, d : 9.25895E-09 -4.62947E-09 4.62947E-09 4.63209E-09 1.00057E+00 1.08570E-02 -9.25895E-09 1.00057E+00 4.15527E+00 CONVERGENCE: FRTOL TEST SATISFIED value: 4.75493111985856 nfev, nfghev: 26 15 Final value: 4.754931 After optimisation: 1 1.00000E-04 2.64789E+00 9.99900E+03 6.22639E-06 2 0.00000E+00 3.29607E+00 9.99000E+02 -2.89934E-06 3 1.00000E-04 9.55110E-01 9.99000E+02 -3.56792E-05 4 0.00000E+00 7.77174E+01 9.99000E+02 -5.65403E-08 5 0.00000E+00 9.11162E+00 9.99000E+02 -1.11058E-06 6 -9.99000E+02 -3.58697E-01 9.99000E+02 1.29642E-07 7 -9.99000E+02 -1.02694E-01 9.99000E+02 -1.05388E-08 nvar, nfree, nbind: 7 7 0 Final model : 4.754931 3.19E-08 6 1 Laue 2.64789 1 0.00010 9999.00000 1 1 K_over T 1.36075 0.01177 3.29607 1 0.00000 999.00000 2 2 B_frag_imp T 1.00000 0.04509 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 0.95511 1 0.00010 999.00000 6 3 K_solv T 1.00000 0.00680 77.71741 1 0.00000 999.00000 7 4 B_solv T 0.00000 1.13248 1.0 -1 1.0 1.0 0 K_solv_imp F 9.11162 1 0.00000 999.00000 8 5 B_solv_imp T 1.00000 0.59234 -0.35870 1 -999.00000 999.00000 9 6 B_over T -38.30063 0.22925 -0.10269 1 -999.00000 999.00000 10 7 B11_over T 0.33612 0.09251 0.00000 -1 -999.00000 999.00000 11 B12_over F 0.00000 0.00000 -0.10269 -1 -999.00000 999.00000 12 B22_over F 0.33612 0.00000 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 0.20539 -1 -999.00000 999.00000 15 B33_over F -0.67225 0.00000