element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 16:02:17 -553.866187 7.229435 BFGS: 1 16:02:18 -564.451567 5.264702 BFGS: 2 16:02:19 -571.755753 3.588365 BFGS: 3 16:02:22 -577.470183 3.238119 BFGS: 4 16:02:23 -582.870979 3.283590 BFGS: 5 16:02:23 -588.044432 2.984144 BFGS: 6 16:02:24 -592.172766 2.079286 BFGS: 7 16:02:25 -594.817045 1.163190 BFGS: 8 16:02:26 -596.205603 0.615202 BFGS: 9 16:02:27 -596.649866 0.596231 BFGS: 10 16:02:29 -596.979429 0.475806 BFGS: 11 16:02:30 -597.363992 0.326800 BFGS: 12 16:02:31 -597.502165 0.327649 BFGS: 13 16:02:32 -597.535479 0.330449 BFGS: 14 16:02:35 -597.543269 0.329430 BFGS: 15 16:02:38 -597.561020 0.321229 BFGS: 16 16:02:39 -597.593563 0.298075 BFGS: 17 16:02:43 -597.624881 0.273740 BFGS: 18 16:02:46 -597.656898 0.249184 BFGS: 19 16:02:47 -597.688746 0.224804 BFGS: 20 16:02:49 -597.719633 0.200778 BFGS: 21 16:02:50 -597.749117 0.177174 BFGS: 22 16:02:52 -597.776974 0.154005 BFGS: 23 16:02:53 -597.803047 0.131262 BFGS: 24 16:02:55 -597.827166 0.110032 BFGS: 25 16:02:55 -597.849107 0.103807 BFGS: 26 16:02:56 -597.868576 0.094225 BFGS: 27 16:02:57 -597.885194 0.081147 BFGS: 28 16:02:58 -597.898468 0.064141 BFGS: 29 16:02:59 -597.907715 0.042027 BFGS: 30 16:03:00 -597.911606 0.015006 BFGS: 31 16:03:02 -597.912155 0.010111 BFGS: 32 16:03:03 -597.912691 0.001522 BFGS: 33 16:03:05 -597.912700 0.000194 BFGS: 34 16:03:07 -597.912701 0.000034 BFGS: 35 16:03:09 -597.912701 0.000014 BFGS: 36 16:03:11 -597.912701 0.000001 BFGS: 37 16:03:13 -597.912701 0.000000 BFGS: 38 16:03:15 -597.912701 0.000000 Minimization converged after 38 steps. Maximum force component: 4.761836838179894e-09 eV/Angstrom Maximum stress component: 2.6346432793124137e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.71077951e-33 0.00000000e+00 0.00000000e+00] [3.33656821e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.06722305e-01 9.06722305e-01 9.06722305e-01] [9.32776952e-02 5.93277695e-01 4.06722305e-01] [5.93277695e-01 4.06722305e-01 9.32776952e-02] [4.06722305e-01 9.32776952e-02 5.93277695e-01] [6.56722305e-01 1.56722305e-01 8.43277695e-01] [3.43277695e-01 3.43277695e-01 3.43277695e-01] [1.56722305e-01 8.43277695e-01 6.56722305e-01] [8.43277695e-01 6.56722305e-01 1.56722305e-01] [1.56722305e-01 6.56722305e-01 8.43277695e-01] [6.56722305e-01 8.43277695e-01 1.56722305e-01] [8.43277695e-01 1.56722305e-01 6.56722305e-01] [5.93277695e-01 9.32776952e-02 4.06722305e-01] [9.32776952e-02 4.06722305e-01 5.93277695e-01] [4.06722305e-01 5.93277695e-01 9.32776952e-02] [9.06722305e-01 4.06722305e-01 4.06722305e-01] [9.32776952e-02 9.32776952e-02 9.06722305e-01] [5.93277695e-01 9.06722305e-01 5.93277695e-01] [6.56722305e-01 6.56722305e-01 3.43277695e-01] [3.43277695e-01 8.43277695e-01 8.43277695e-01] [1.56722305e-01 3.43277695e-01 1.56722305e-01] [1.56722305e-01 1.56722305e-01 3.43277695e-01] [6.56722305e-01 3.43277695e-01 6.56722305e-01] [5.93277695e-01 5.93277695e-01 9.06722305e-01] [9.32776952e-02 9.06722305e-01 9.32776952e-02] [4.06722305e-01 9.06722305e-01 4.06722305e-01] [9.06722305e-01 9.32776952e-02 9.32776952e-02] [8.43277695e-01 3.43277695e-01 8.43277695e-01] [3.43277695e-01 6.56722305e-01 6.56722305e-01] [3.43277695e-01 1.56722305e-01 1.56722305e-01] [9.06722305e-01 5.93277695e-01 5.93277695e-01] [4.06722305e-01 4.06722305e-01 9.06722305e-01] [8.43277695e-01 8.43277695e-01 3.43277695e-01] [4.41692484e-01 4.41692484e-01 2.57076673e-01] [5.58307516e-01 5.83075160e-02 7.57076673e-01] [5.83075160e-02 9.41692484e-01 7.42923327e-01] [9.41692484e-01 5.58307516e-01 2.42923327e-01] [2.57076673e-01 4.41692484e-01 4.41692484e-01] [7.57076673e-01 5.58307516e-01 5.83075160e-02] [7.42923327e-01 5.83075160e-02 9.41692484e-01] [2.42923327e-01 9.41692484e-01 5.58307516e-01] [4.41692484e-01 2.57076673e-01 4.41692484e-01] [5.83075160e-02 7.57076673e-01 5.58307516e-01] [9.41692484e-01 7.42923327e-01 5.83075160e-02] [5.58307516e-01 2.42923327e-01 9.41692484e-01] [1.91692484e-01 6.91692484e-01 4.92923327e-01] [8.08307516e-01 8.08307516e-01 9.92923327e-01] [6.91692484e-01 3.08307516e-01 7.07667256e-03] [3.08307516e-01 1.91692484e-01 5.07076673e-01] [1.91692484e-01 5.07076673e-01 3.08307516e-01] [3.08307516e-01 7.07667256e-03 6.91692484e-01] [8.08307516e-01 9.92923327e-01 8.08307516e-01] [6.91692484e-01 4.92923327e-01 1.91692484e-01] [7.07667256e-03 6.91692484e-01 3.08307516e-01] [5.07076673e-01 3.08307516e-01 1.91692484e-01] [4.92923327e-01 1.91692484e-01 6.91692484e-01] [9.92923327e-01 8.08307516e-01 8.08307516e-01] [6.91692484e-01 1.91692484e-01 4.92923327e-01] [1.91692484e-01 3.08307516e-01 5.07076673e-01] [3.08307516e-01 6.91692484e-01 7.07667256e-03] [4.92923327e-01 6.91692484e-01 1.91692484e-01] [5.07076673e-01 1.91692484e-01 3.08307516e-01] [7.07667256e-03 3.08307516e-01 6.91692484e-01] [1.91692484e-01 4.92923327e-01 6.91692484e-01] [3.08307516e-01 5.07076673e-01 1.91692484e-01] [6.91692484e-01 7.07667256e-03 3.08307516e-01] [5.83075160e-02 5.58307516e-01 7.57076673e-01] [5.58307516e-01 9.41692484e-01 2.42923327e-01] [9.41692484e-01 5.83075160e-02 7.42923327e-01] [5.83075160e-02 7.42923327e-01 9.41692484e-01] [9.41692484e-01 2.42923327e-01 5.58307516e-01] [5.58307516e-01 7.57076673e-01 5.83075160e-02] [2.42923327e-01 5.58307516e-01 9.41692484e-01] [7.42923327e-01 9.41692484e-01 5.83075160e-02] [7.57076673e-01 5.83075160e-02 5.58307516e-01] [4.41692484e-01 9.41692484e-01 7.57076673e-01] [5.58307516e-01 5.58307516e-01 2.57076673e-01] [5.83075160e-02 4.41692484e-01 2.42923327e-01] [2.57076673e-01 9.41692484e-01 9.41692484e-01] [7.42923327e-01 5.58307516e-01 4.41692484e-01] [2.42923327e-01 4.41692484e-01 5.83075160e-02] [4.41692484e-01 7.57076673e-01 9.41692484e-01] [5.83075160e-02 2.57076673e-01 5.83075160e-02] [5.58307516e-01 7.42923327e-01 4.41692484e-01] [1.91692484e-01 1.91692484e-01 9.92923327e-01] [8.08307516e-01 3.08307516e-01 4.92923327e-01] [6.91692484e-01 8.08307516e-01 5.07076673e-01] [1.91692484e-01 7.07667256e-03 8.08307516e-01] [8.08307516e-01 4.92923327e-01 3.08307516e-01] [6.91692484e-01 9.92923327e-01 6.91692484e-01] [7.07667256e-03 1.91692484e-01 8.08307516e-01] [5.07076673e-01 8.08307516e-01 6.91692484e-01] [9.92923327e-01 3.08307516e-01 3.08307516e-01] [6.91692484e-01 6.91692484e-01 9.92923327e-01] [1.91692484e-01 8.08307516e-01 7.07667256e-03] [5.07076673e-01 6.91692484e-01 8.08307516e-01] [7.07667256e-03 8.08307516e-01 1.91692484e-01] [1.91692484e-01 9.92923327e-01 1.91692484e-01] [6.91692484e-01 5.07076673e-01 8.08307516e-01] [5.83075160e-02 5.83075160e-02 2.57076673e-01] [5.58307516e-01 4.41692484e-01 7.42923327e-01] [5.83075160e-02 2.42923327e-01 4.41692484e-01] [5.58307516e-01 2.57076673e-01 5.58307516e-01] [2.42923327e-01 5.83075160e-02 4.41692484e-01] [7.42923327e-01 4.41692484e-01 5.58307516e-01] [9.41692484e-01 4.41692484e-01 7.57076673e-01] [4.41692484e-01 5.58307516e-01 7.42923327e-01] [7.57076673e-01 4.41692484e-01 9.41692484e-01] [2.57076673e-01 5.58307516e-01 5.58307516e-01] [9.41692484e-01 2.57076673e-01 9.41692484e-01] [4.41692484e-01 7.42923327e-01 5.58307516e-01] [3.08307516e-01 8.08307516e-01 4.92923327e-01] [8.08307516e-01 1.91692484e-01 7.07667256e-03] [8.08307516e-01 7.07667256e-03 1.91692484e-01] [3.08307516e-01 9.92923327e-01 3.08307516e-01] [9.92923327e-01 1.91692484e-01 1.91692484e-01] [4.92923327e-01 8.08307516e-01 3.08307516e-01] [8.08307516e-01 6.91692484e-01 5.07076673e-01] [9.92923327e-01 6.91692484e-01 6.91692484e-01] [8.08307516e-01 5.07076673e-01 6.91692484e-01] [4.41692484e-01 5.83075160e-02 2.42923327e-01] [4.41692484e-01 2.42923327e-01 5.83075160e-02] [2.57076673e-01 5.83075160e-02 5.83075160e-02] [9.41692484e-01 9.41692484e-01 2.57076673e-01] [7.57076673e-01 9.41692484e-01 4.41692484e-01] [9.41692484e-01 7.57076673e-01 4.41692484e-01] [3.08307516e-01 3.08307516e-01 9.92923327e-01] [3.08307516e-01 4.92923327e-01 8.08307516e-01] [4.92923327e-01 3.08307516e-01 8.08307516e-01]] cellpar = Cell([[14.837210629617962, 1.7072357377348076e-32, 6.487077157078404e-34], [-3.3867240251454196e-32, 14.837210629617962, 2.1008907914738275e-18], [6.785961626694016e-32, 2.1008907914737227e-18, 14.837210629617962]]) forces = [[-3.04804568e-31 -3.04804568e-31 -2.28603426e-31] [-1.21921827e-31 -1.21921827e-31 3.96245938e-31] [-3.42428882e-31 -4.11486167e-31 -2.59083883e-31] [-8.57262847e-32 3.04804568e-31 3.04804568e-32] [-1.79072684e-31 -3.00994511e-31 1.98122969e-31] [ 1.56212341e-31 -1.82882741e-31 2.55273826e-31] [-1.40972113e-31 3.81005710e-31 -3.35285025e-31] [ 3.61955424e-31 -3.58145367e-31 2.93374397e-31] [-4.76183684e-09 -4.76183684e-09 -4.76183684e-09] [ 4.76183684e-09 4.76183684e-09 -4.76183684e-09] [ 4.76183684e-09 -4.76183684e-09 4.76183684e-09] [-4.76183684e-09 4.76183684e-09 4.76183684e-09] [-4.76183684e-09 -4.76183684e-09 4.76183684e-09] [ 4.76183684e-09 4.76183684e-09 4.76183684e-09] [-4.76183684e-09 4.76183684e-09 -4.76183684e-09] [ 4.76183684e-09 -4.76183684e-09 -4.76183684e-09] [-4.76183684e-09 -4.76183684e-09 4.76183684e-09] [-4.76183684e-09 4.76183684e-09 -4.76183684e-09] [ 4.76183684e-09 -4.76183684e-09 -4.76183684e-09] [ 4.76183684e-09 4.76183684e-09 -4.76183684e-09] [ 4.76183684e-09 -4.76183684e-09 4.76183684e-09] [-4.76183684e-09 4.76183684e-09 4.76183684e-09] [-4.76183684e-09 -4.76183684e-09 -4.76183684e-09] [ 4.76183684e-09 4.76183684e-09 -4.76183684e-09] [ 4.76183684e-09 -4.76183684e-09 4.76183684e-09] [-4.76183684e-09 -4.76183684e-09 4.76183684e-09] [ 4.76183684e-09 4.76183684e-09 4.76183684e-09] [-4.76183684e-09 4.76183684e-09 -4.76183684e-09] [-4.76183684e-09 -4.76183684e-09 4.76183684e-09] [-4.76183684e-09 4.76183684e-09 -4.76183684e-09] [ 4.76183684e-09 4.76183684e-09 -4.76183684e-09] [ 4.76183684e-09 -4.76183684e-09 4.76183684e-09] [-4.76183684e-09 -4.76183684e-09 -4.76183684e-09] [-4.76183684e-09 4.76183684e-09 4.76183684e-09] [ 4.76183684e-09 4.76183684e-09 4.76183684e-09] [ 4.76183684e-09 -4.76183684e-09 -4.76183684e-09] [ 4.76183684e-09 -4.76183684e-09 -4.76183684e-09] [-4.76183684e-09 4.76183684e-09 4.76183684e-09] [-4.76183684e-09 -4.76183684e-09 -4.76183684e-09] [ 4.76183684e-09 4.76183684e-09 4.76183684e-09] [-8.75644646e-10 -8.75644646e-10 -2.66284974e-09] [ 8.75644646e-10 8.75644646e-10 -2.66284974e-09] [ 8.75644646e-10 -8.75644646e-10 2.66284974e-09] [-8.75644646e-10 8.75644646e-10 2.66284974e-09] [-2.66284974e-09 -8.75644646e-10 -8.75644646e-10] [-2.66284974e-09 8.75644646e-10 8.75644646e-10] [ 2.66284974e-09 8.75644646e-10 -8.75644646e-10] [ 2.66284974e-09 -8.75644646e-10 8.75644646e-10] [-8.75644646e-10 -2.66284974e-09 -8.75644646e-10] [ 8.75644646e-10 -2.66284974e-09 8.75644646e-10] [-8.75644646e-10 2.66284974e-09 8.75644646e-10] [ 8.75644646e-10 2.66284974e-09 -8.75644646e-10] [-8.75644646e-10 -8.75644646e-10 2.66284974e-09] [ 8.75644646e-10 8.75644646e-10 2.66284974e-09] [-8.75644646e-10 8.75644646e-10 -2.66284974e-09] [ 8.75644646e-10 -8.75644646e-10 -2.66284974e-09] [-8.75644646e-10 -2.66284974e-09 8.75644646e-10] [ 8.75644646e-10 -2.66284974e-09 -8.75644646e-10] [ 8.75644646e-10 2.66284974e-09 8.75644646e-10] [-8.75644646e-10 2.66284974e-09 -8.75644646e-10] [-2.66284974e-09 -8.75644646e-10 8.75644646e-10] [-2.66284974e-09 8.75644646e-10 -8.75644646e-10] [ 2.66284974e-09 -8.75644646e-10 -8.75644646e-10] [ 2.66284974e-09 8.75644646e-10 8.75644646e-10] [-8.75644646e-10 -8.75644646e-10 2.66284974e-09] [-8.75644646e-10 8.75644646e-10 -2.66284974e-09] [ 8.75644646e-10 -8.75644646e-10 -2.66284974e-09] [ 2.66284974e-09 -8.75644646e-10 -8.75644646e-10] [-2.66284974e-09 -8.75644646e-10 8.75644646e-10] [-2.66284974e-09 8.75644646e-10 -8.75644646e-10] [-8.75644646e-10 2.66284974e-09 -8.75644646e-10] [ 8.75644646e-10 -2.66284974e-09 -8.75644646e-10] [-8.75644646e-10 -2.66284974e-09 8.75644646e-10] [ 8.75644646e-10 8.75644646e-10 -2.66284974e-09] [ 8.75644646e-10 -8.75644646e-10 2.66284974e-09] [-8.75644646e-10 8.75644646e-10 2.66284974e-09] [ 8.75644646e-10 2.66284974e-09 -8.75644646e-10] [-8.75644646e-10 2.66284974e-09 8.75644646e-10] [ 8.75644646e-10 -2.66284974e-09 8.75644646e-10] [ 2.66284974e-09 8.75644646e-10 -8.75644646e-10] [ 2.66284974e-09 -8.75644646e-10 8.75644646e-10] [-2.66284974e-09 8.75644646e-10 8.75644646e-10] [-8.75644646e-10 -8.75644646e-10 -2.66284974e-09] [ 8.75644646e-10 8.75644646e-10 -2.66284974e-09] [ 8.75644646e-10 -8.75644646e-10 2.66284974e-09] [-2.66284974e-09 -8.75644646e-10 -8.75644646e-10] [ 2.66284974e-09 8.75644646e-10 -8.75644646e-10] [ 2.66284974e-09 -8.75644646e-10 8.75644646e-10] [-8.75644646e-10 -2.66284974e-09 -8.75644646e-10] [ 8.75644646e-10 -2.66284974e-09 8.75644646e-10] [ 8.75644646e-10 2.66284974e-09 -8.75644646e-10] [-8.75644646e-10 -8.75644646e-10 2.66284974e-09] [ 8.75644646e-10 8.75644646e-10 2.66284974e-09] [-8.75644646e-10 8.75644646e-10 -2.66284974e-09] [-8.75644646e-10 -2.66284974e-09 8.75644646e-10] [ 8.75644646e-10 2.66284974e-09 8.75644646e-10] [-8.75644646e-10 2.66284974e-09 -8.75644646e-10] [-2.66284974e-09 -8.75644646e-10 8.75644646e-10] [-2.66284974e-09 8.75644646e-10 -8.75644646e-10] [ 2.66284974e-09 8.75644646e-10 8.75644646e-10] [-8.75644646e-10 -8.75644646e-10 2.66284974e-09] [-8.75644646e-10 8.75644646e-10 -2.66284974e-09] [-2.66284974e-09 -8.75644646e-10 8.75644646e-10] [-2.66284974e-09 8.75644646e-10 -8.75644646e-10] [-8.75644646e-10 2.66284974e-09 -8.75644646e-10] [-8.75644646e-10 -2.66284974e-09 8.75644646e-10] [ 8.75644646e-10 8.75644646e-10 -2.66284974e-09] [ 8.75644646e-10 -8.75644646e-10 2.66284974e-09] [ 8.75644646e-10 2.66284974e-09 -8.75644646e-10] [ 8.75644646e-10 -2.66284974e-09 8.75644646e-10] [ 2.66284974e-09 8.75644646e-10 -8.75644646e-10] [ 2.66284974e-09 -8.75644646e-10 8.75644646e-10] [-8.75644646e-10 -8.75644646e-10 -2.66284974e-09] [-8.75644646e-10 8.75644646e-10 2.66284974e-09] [-2.66284974e-09 -8.75644646e-10 -8.75644646e-10] [-2.66284974e-09 8.75644646e-10 8.75644646e-10] [-8.75644646e-10 -2.66284974e-09 -8.75644646e-10] [-8.75644646e-10 2.66284974e-09 8.75644646e-10] [ 8.75644646e-10 8.75644646e-10 2.66284974e-09] [ 8.75644646e-10 -8.75644646e-10 -2.66284974e-09] [ 8.75644646e-10 -2.66284974e-09 -8.75644646e-10] [ 8.75644646e-10 2.66284974e-09 8.75644646e-10] [ 2.66284974e-09 -8.75644646e-10 -8.75644646e-10] [ 2.66284974e-09 8.75644646e-10 8.75644646e-10] [ 8.75644646e-10 -8.75644646e-10 -2.66284974e-09] [ 2.66284974e-09 -8.75644646e-10 -8.75644646e-10] [ 8.75644646e-10 -2.66284974e-09 -8.75644646e-10] [-8.75644646e-10 8.75644646e-10 2.66284974e-09] [-8.75644646e-10 2.66284974e-09 8.75644646e-10] [-2.66284974e-09 8.75644646e-10 8.75644646e-10] [-8.75644646e-10 -8.75644646e-10 -2.66284974e-09] [-2.66284974e-09 -8.75644646e-10 -8.75644646e-10] [-8.75644646e-10 -2.66284974e-09 -8.75644646e-10] [ 8.75644646e-10 8.75644646e-10 2.66284974e-09] [ 8.75644646e-10 2.66284974e-09 8.75644646e-10] [ 2.66284974e-09 8.75644646e-10 8.75644646e-10]] stress = [-2.63464328e-13 -2.63464328e-13 -2.63464328e-13 1.07991064e-28 -1.86635683e-35 3.91537010e-51] energy per atom = -4.396416915525841 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0