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 18:06:59 -553.866187 7.229435 BFGS: 1 18:06:59 -564.451567 5.264702 BFGS: 2 18:07:00 -571.755753 3.588365 BFGS: 3 18:07:01 -577.470183 3.238119 BFGS: 4 18:07:01 -582.870979 3.283590 BFGS: 5 18:07:02 -588.044432 2.984144 BFGS: 6 18:07:03 -592.172766 2.079286 BFGS: 7 18:07:04 -594.817045 1.163190 BFGS: 8 18:07:06 -596.205603 0.615202 BFGS: 9 18:07:06 -596.649866 0.596231 BFGS: 10 18:07:08 -596.979429 0.475806 BFGS: 11 18:07:08 -597.363992 0.326800 BFGS: 12 18:07:10 -597.502165 0.327649 BFGS: 13 18:07:11 -597.535479 0.330449 BFGS: 14 18:07:12 -597.543269 0.329430 BFGS: 15 18:07:13 -597.561020 0.321229 BFGS: 16 18:07:15 -597.593563 0.298075 BFGS: 17 18:07:17 -597.624881 0.273740 BFGS: 18 18:07:19 -597.656898 0.249184 BFGS: 19 18:07:20 -597.688746 0.224804 BFGS: 20 18:07:21 -597.719633 0.200778 BFGS: 21 18:07:22 -597.749117 0.177174 BFGS: 22 18:07:24 -597.776974 0.154005 BFGS: 23 18:07:25 -597.803047 0.131262 BFGS: 24 18:07:27 -597.827166 0.110032 BFGS: 25 18:07:29 -597.849107 0.103807 BFGS: 26 18:07:30 -597.868576 0.094225 BFGS: 27 18:07:32 -597.885194 0.081147 BFGS: 28 18:07:33 -597.898468 0.064141 BFGS: 29 18:07:34 -597.907715 0.042027 BFGS: 30 18:07:35 -597.911606 0.015006 BFGS: 31 18:07:35 -597.912155 0.010111 BFGS: 32 18:07:36 -597.912691 0.001522 BFGS: 33 18:07:38 -597.912700 0.000194 BFGS: 34 18:07:39 -597.912701 0.000034 BFGS: 35 18:07:41 -597.912701 0.000014 BFGS: 36 18:07:42 -597.912701 0.000001 BFGS: 37 18:07:44 -597.912701 0.000000 BFGS: 38 18:07:45 -597.912701 0.000000 Minimization converged after 38 steps. Maximum force component: 4.761839093898652e-09 eV/Angstrom Maximum stress component: 2.6346454603486926e-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 = [[1.02635330e-33 5.77882721e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 6.97696738e-34 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, -9.582386636035256e-32, 1.4289849091735742e-33], [-1.1526259894345812e-32, 14.837210629617962, 8.640777400606279e-19], [-1.373537412983497e-32, 8.640777400606069e-19, 14.837210629617962]]) forces = [[ 6.09609136e-32 -6.70570049e-31 -3.90521283e-50] [ 6.09609136e-32 2.43843654e-31 3.65765482e-31] [-4.87687309e-31 -1.21921827e-30 2.43843654e-31] [ 3.65765482e-31 1.12777690e-30 -5.18167765e-31] [ 1.20397804e-30 -1.21921827e-30 3.81005710e-32] [-4.57206852e-32 2.13363198e-31 -3.96245938e-31] [ 7.57248848e-32 2.59083883e-31 -8.76313133e-32] [-3.04804568e-31 4.41966623e-31 6.40089593e-31] [-4.76183909e-09 -4.76183909e-09 -4.76183909e-09] [ 4.76183909e-09 4.76183909e-09 -4.76183909e-09] [ 4.76183909e-09 -4.76183909e-09 4.76183909e-09] [-4.76183909e-09 4.76183909e-09 4.76183909e-09] [-4.76183909e-09 -4.76183909e-09 4.76183909e-09] [ 4.76183909e-09 4.76183909e-09 4.76183909e-09] [-4.76183909e-09 4.76183909e-09 -4.76183909e-09] [ 4.76183909e-09 -4.76183909e-09 -4.76183909e-09] [-4.76183909e-09 -4.76183909e-09 4.76183909e-09] [-4.76183909e-09 4.76183909e-09 -4.76183909e-09] [ 4.76183909e-09 -4.76183909e-09 -4.76183909e-09] [ 4.76183909e-09 4.76183909e-09 -4.76183909e-09] [ 4.76183909e-09 -4.76183909e-09 4.76183909e-09] [-4.76183909e-09 4.76183909e-09 4.76183909e-09] [-4.76183909e-09 -4.76183909e-09 -4.76183909e-09] [ 4.76183909e-09 4.76183909e-09 -4.76183909e-09] [ 4.76183909e-09 -4.76183909e-09 4.76183909e-09] [-4.76183909e-09 -4.76183909e-09 4.76183909e-09] [ 4.76183909e-09 4.76183909e-09 4.76183909e-09] [-4.76183909e-09 4.76183909e-09 -4.76183909e-09] [-4.76183909e-09 -4.76183909e-09 4.76183909e-09] [-4.76183909e-09 4.76183909e-09 -4.76183909e-09] [ 4.76183909e-09 4.76183909e-09 -4.76183909e-09] [ 4.76183909e-09 -4.76183909e-09 4.76183909e-09] [-4.76183909e-09 -4.76183909e-09 -4.76183909e-09] [-4.76183909e-09 4.76183909e-09 4.76183909e-09] [ 4.76183909e-09 4.76183909e-09 4.76183909e-09] [ 4.76183909e-09 -4.76183909e-09 -4.76183909e-09] [ 4.76183909e-09 -4.76183909e-09 -4.76183909e-09] [-4.76183909e-09 4.76183909e-09 4.76183909e-09] [-4.76183909e-09 -4.76183909e-09 -4.76183909e-09] [ 4.76183909e-09 4.76183909e-09 4.76183909e-09] [-8.75608336e-10 -8.75608336e-10 -2.66284054e-09] [ 8.75608336e-10 8.75608336e-10 -2.66284054e-09] [ 8.75608336e-10 -8.75608336e-10 2.66284054e-09] [-8.75608336e-10 8.75608336e-10 2.66284054e-09] [-2.66284054e-09 -8.75608336e-10 -8.75608336e-10] [-2.66284054e-09 8.75608336e-10 8.75608336e-10] [ 2.66284054e-09 8.75608336e-10 -8.75608336e-10] [ 2.66284054e-09 -8.75608336e-10 8.75608336e-10] [-8.75608336e-10 -2.66284054e-09 -8.75608336e-10] [ 8.75608336e-10 -2.66284054e-09 8.75608336e-10] [-8.75608336e-10 2.66284054e-09 8.75608336e-10] [ 8.75608336e-10 2.66284054e-09 -8.75608336e-10] [-8.75608336e-10 -8.75608336e-10 2.66284054e-09] [ 8.75608336e-10 8.75608336e-10 2.66284054e-09] [-8.75608336e-10 8.75608336e-10 -2.66284054e-09] [ 8.75608336e-10 -8.75608336e-10 -2.66284054e-09] [-8.75608336e-10 -2.66284054e-09 8.75608336e-10] [ 8.75608336e-10 -2.66284054e-09 -8.75608336e-10] [ 8.75608336e-10 2.66284054e-09 8.75608336e-10] [-8.75608336e-10 2.66284054e-09 -8.75608336e-10] [-2.66284054e-09 -8.75608336e-10 8.75608336e-10] [-2.66284054e-09 8.75608336e-10 -8.75608336e-10] [ 2.66284054e-09 -8.75608336e-10 -8.75608336e-10] [ 2.66284054e-09 8.75608336e-10 8.75608336e-10] [-8.75608336e-10 -8.75608336e-10 2.66284054e-09] [-8.75608336e-10 8.75608336e-10 -2.66284054e-09] [ 8.75608336e-10 -8.75608336e-10 -2.66284054e-09] [ 2.66284054e-09 -8.75608336e-10 -8.75608336e-10] [-2.66284054e-09 -8.75608336e-10 8.75608336e-10] [-2.66284054e-09 8.75608336e-10 -8.75608336e-10] [-8.75608336e-10 2.66284054e-09 -8.75608336e-10] [ 8.75608336e-10 -2.66284054e-09 -8.75608336e-10] [-8.75608336e-10 -2.66284054e-09 8.75608336e-10] [ 8.75608336e-10 8.75608336e-10 -2.66284054e-09] [ 8.75608336e-10 -8.75608336e-10 2.66284054e-09] [-8.75608336e-10 8.75608336e-10 2.66284054e-09] [ 8.75608336e-10 2.66284054e-09 -8.75608336e-10] [-8.75608336e-10 2.66284054e-09 8.75608336e-10] [ 8.75608336e-10 -2.66284054e-09 8.75608336e-10] [ 2.66284054e-09 8.75608336e-10 -8.75608336e-10] [ 2.66284054e-09 -8.75608336e-10 8.75608336e-10] [-2.66284054e-09 8.75608336e-10 8.75608336e-10] [-8.75608336e-10 -8.75608336e-10 -2.66284054e-09] [ 8.75608336e-10 8.75608336e-10 -2.66284054e-09] [ 8.75608336e-10 -8.75608336e-10 2.66284054e-09] [-2.66284054e-09 -8.75608336e-10 -8.75608336e-10] [ 2.66284054e-09 8.75608336e-10 -8.75608336e-10] [ 2.66284054e-09 -8.75608336e-10 8.75608336e-10] [-8.75608336e-10 -2.66284054e-09 -8.75608336e-10] [ 8.75608336e-10 -2.66284054e-09 8.75608336e-10] [ 8.75608336e-10 2.66284054e-09 -8.75608336e-10] [-8.75608336e-10 -8.75608336e-10 2.66284054e-09] [ 8.75608336e-10 8.75608336e-10 2.66284054e-09] [-8.75608336e-10 8.75608336e-10 -2.66284054e-09] [-8.75608336e-10 -2.66284054e-09 8.75608336e-10] [ 8.75608336e-10 2.66284054e-09 8.75608336e-10] [-8.75608336e-10 2.66284054e-09 -8.75608336e-10] [-2.66284054e-09 -8.75608336e-10 8.75608336e-10] [-2.66284054e-09 8.75608336e-10 -8.75608336e-10] [ 2.66284054e-09 8.75608336e-10 8.75608336e-10] [-8.75608336e-10 -8.75608336e-10 2.66284054e-09] [-8.75608336e-10 8.75608336e-10 -2.66284054e-09] [-2.66284054e-09 -8.75608336e-10 8.75608336e-10] [-2.66284054e-09 8.75608336e-10 -8.75608336e-10] [-8.75608336e-10 2.66284054e-09 -8.75608336e-10] [-8.75608336e-10 -2.66284054e-09 8.75608336e-10] [ 8.75608336e-10 8.75608336e-10 -2.66284054e-09] [ 8.75608336e-10 -8.75608336e-10 2.66284054e-09] [ 8.75608336e-10 2.66284054e-09 -8.75608336e-10] [ 8.75608336e-10 -2.66284054e-09 8.75608336e-10] [ 2.66284054e-09 8.75608336e-10 -8.75608336e-10] [ 2.66284054e-09 -8.75608336e-10 8.75608336e-10] [-8.75608336e-10 -8.75608336e-10 -2.66284054e-09] [-8.75608336e-10 8.75608336e-10 2.66284054e-09] [-2.66284054e-09 -8.75608336e-10 -8.75608336e-10] [-2.66284054e-09 8.75608336e-10 8.75608336e-10] [-8.75608336e-10 -2.66284054e-09 -8.75608336e-10] [-8.75608336e-10 2.66284054e-09 8.75608336e-10] [ 8.75608336e-10 8.75608336e-10 2.66284054e-09] [ 8.75608336e-10 -8.75608336e-10 -2.66284054e-09] [ 8.75608336e-10 -2.66284054e-09 -8.75608336e-10] [ 8.75608336e-10 2.66284054e-09 8.75608336e-10] [ 2.66284054e-09 -8.75608336e-10 -8.75608336e-10] [ 2.66284054e-09 8.75608336e-10 8.75608336e-10] [ 8.75608336e-10 -8.75608336e-10 -2.66284054e-09] [ 2.66284054e-09 -8.75608336e-10 -8.75608336e-10] [ 8.75608336e-10 -2.66284054e-09 -8.75608336e-10] [-8.75608336e-10 8.75608336e-10 2.66284054e-09] [-8.75608336e-10 2.66284054e-09 8.75608336e-10] [-2.66284054e-09 8.75608336e-10 8.75608336e-10] [-8.75608336e-10 -8.75608336e-10 -2.66284054e-09] [-2.66284054e-09 -8.75608336e-10 -8.75608336e-10] [-8.75608336e-10 -2.66284054e-09 -8.75608336e-10] [ 8.75608336e-10 8.75608336e-10 2.66284054e-09] [ 8.75608336e-10 2.66284054e-09 8.75608336e-10] [ 2.66284054e-09 8.75608336e-10 8.75608336e-10]] stress = [-2.63464546e-13 -2.63464546e-13 -2.63464546e-13 -9.35579781e-30 5.97234186e-34 7.04066858e-51] energy per atom = -4.396416915525842 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0