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 16:39:57 -553.866187 7.2294 BFGS: 1 16:39:57 -564.451567 5.2647 BFGS: 2 16:39:57 -571.755753 3.5884 BFGS: 3 16:39:57 -577.470183 3.2381 BFGS: 4 16:39:58 -582.870979 3.2836 BFGS: 5 16:39:58 -588.044432 2.9841 BFGS: 6 16:39:58 -592.172766 2.0793 BFGS: 7 16:39:59 -594.817045 1.1632 BFGS: 8 16:39:59 -596.205603 0.6152 BFGS: 9 16:40:00 -596.649866 0.5962 BFGS: 10 16:40:01 -596.979429 0.4758 BFGS: 11 16:40:01 -597.363992 0.3268 BFGS: 12 16:40:02 -597.502165 0.3276 BFGS: 13 16:40:03 -597.535479 0.3304 BFGS: 14 16:40:04 -597.543269 0.3294 BFGS: 15 16:40:04 -597.561020 0.3212 BFGS: 16 16:40:05 -597.593563 0.2981 BFGS: 17 16:40:05 -597.624881 0.2737 BFGS: 18 16:40:06 -597.656898 0.2492 BFGS: 19 16:40:06 -597.688746 0.2248 BFGS: 20 16:40:07 -597.719633 0.2008 BFGS: 21 16:40:08 -597.749117 0.1772 BFGS: 22 16:40:09 -597.776974 0.1540 BFGS: 23 16:40:10 -597.803047 0.1313 BFGS: 24 16:40:10 -597.827166 0.1100 BFGS: 25 16:40:11 -597.849107 0.1038 BFGS: 26 16:40:12 -597.868576 0.0942 BFGS: 27 16:40:13 -597.885194 0.0811 BFGS: 28 16:40:14 -597.898468 0.0641 BFGS: 29 16:40:14 -597.907715 0.0420 BFGS: 30 16:40:15 -597.911606 0.0150 BFGS: 31 16:40:15 -597.912155 0.0101 BFGS: 32 16:40:16 -597.912691 0.0015 BFGS: 33 16:40:16 -597.912700 0.0002 BFGS: 34 16:40:17 -597.912701 0.0000 BFGS: 35 16:40:17 -597.912701 0.0000 BFGS: 36 16:40:18 -597.912701 0.0000 BFGS: 37 16:40:19 -597.912701 0.0000 BFGS: 38 16:40:19 -597.912701 0.0000 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