element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_96_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5919', '1.155363', '0.41597085', '0.44385267', '0.12373246', '0.39990708', '0.12056591', '0.11543242', '0.29613541', '0.36362271', '0.29597747', '0.14614459', '0.32604051', '0.11962727', '0.24592918'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.44385267 0.12373246 0.39990708] [0.12056591 0.11543242 0.29613541] [0.36362271 0.29597747 0.14614459] [0.41597085 0.41597085 0. ] [0.32604051 0.11962727 0.24592918]] spacegroup = 96 cell = [[7.5919, 0, 0], [0, 7.5919, 0], [0, 0, 8.7714]] ========================================= Step Time Energy fmax BFGS: 0 17:25:32 -326.815648 1.002747 BFGS: 1 17:25:32 -327.058218 0.769692 BFGS: 2 17:25:33 -327.182962 0.610492 BFGS: 3 17:25:33 -327.205655 0.561648 BFGS: 4 17:25:33 -327.249548 0.442835 BFGS: 5 17:25:34 -327.293705 0.386964 BFGS: 6 17:25:34 -327.337571 0.377567 BFGS: 7 17:25:34 -327.379225 0.308725 BFGS: 8 17:25:34 -327.414752 0.252726 BFGS: 9 17:25:35 -327.443306 0.227241 BFGS: 10 17:25:35 -327.467019 0.218817 BFGS: 11 17:25:35 -327.489715 0.196241 BFGS: 12 17:25:35 -327.514206 0.219215 BFGS: 13 17:25:36 -327.536858 0.169110 BFGS: 14 17:25:36 -327.551193 0.176522 BFGS: 15 17:25:36 -327.563766 0.188260 BFGS: 16 17:25:36 -327.581163 0.197200 BFGS: 17 17:25:37 -327.612634 0.298497 BFGS: 18 17:25:37 -327.641297 0.339905 BFGS: 19 17:25:37 -327.666385 0.335079 BFGS: 20 17:25:37 -327.689183 0.304651 BFGS: 21 17:25:37 -327.710805 0.254915 BFGS: 22 17:25:37 -327.730040 0.189379 BFGS: 23 17:25:37 -327.746385 0.183862 BFGS: 24 17:25:37 -327.759231 0.181752 BFGS: 25 17:25:37 -327.766186 0.179803 BFGS: 26 17:25:37 -327.774136 0.180270 BFGS: 27 17:25:37 -327.781355 0.180337 BFGS: 28 17:25:37 -327.788211 0.178503 BFGS: 29 17:25:37 -327.794867 0.177101 BFGS: 30 17:25:37 -327.800483 0.161043 BFGS: 31 17:25:37 -327.804176 0.150691 BFGS: 32 17:25:37 -327.807196 0.143190 BFGS: 33 17:25:37 -327.811428 0.133361 BFGS: 34 17:25:37 -327.816644 0.137532 BFGS: 35 17:25:37 -327.822887 0.156966 BFGS: 36 17:25:37 -327.829864 0.159705 BFGS: 37 17:25:37 -327.837063 0.154793 BFGS: 38 17:25:38 -327.844294 0.142624 BFGS: 39 17:25:38 -327.851188 0.138048 BFGS: 40 17:25:38 -327.857808 0.139571 BFGS: 41 17:25:38 -327.864079 0.138477 BFGS: 42 17:25:38 -327.869956 0.134792 BFGS: 43 17:25:38 -327.875414 0.128777 BFGS: 44 17:25:38 -327.880407 0.120466 BFGS: 45 17:25:38 -327.884897 0.110008 BFGS: 46 17:25:38 -327.888878 0.097176 BFGS: 47 17:25:38 -327.892362 0.081740 BFGS: 48 17:25:38 -327.895293 0.063231 BFGS: 49 17:25:38 -327.897545 0.041615 BFGS: 50 17:25:38 -327.898751 0.032645 BFGS: 51 17:25:38 -327.899430 0.023771 BFGS: 52 17:25:38 -327.899971 0.009891 BFGS: 53 17:25:38 -327.900050 0.005670 BFGS: 54 17:25:38 -327.900060 0.003423 BFGS: 55 17:25:38 -327.900064 0.002017 BFGS: 56 17:25:38 -327.900067 0.001775 BFGS: 57 17:25:38 -327.900069 0.001765 BFGS: 58 17:25:38 -327.900070 0.001210 BFGS: 59 17:25:38 -327.900071 0.000664 BFGS: 60 17:25:38 -327.900071 0.000278 BFGS: 61 17:25:38 -327.900072 0.000104 BFGS: 62 17:25:38 -327.900072 0.000031 BFGS: 63 17:25:38 -327.900072 0.000007 BFGS: 64 17:25:38 -327.900072 0.000002 BFGS: 65 17:25:38 -327.900072 0.000001 BFGS: 66 17:25:38 -327.900072 0.000000 BFGS: 67 17:25:38 -327.900072 0.000000 BFGS: 68 17:25:38 -327.900072 0.000000 BFGS: 69 17:25:38 -327.900072 0.000000 Minimization converged after 69 steps. Maximum force component: 6.611607569588508e-09 eV/Angstrom Maximum stress component: 2.5753324030101573e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.31237660e-01 1.32090516e-01 4.32952542e-01] [5.68762340e-01 8.67909484e-01 9.32952542e-01] [3.67909484e-01 9.31237660e-01 1.82952542e-01] [6.32090516e-01 6.87623404e-02 6.82952542e-01] [6.87623404e-02 6.32090516e-01 3.17047458e-01] [9.31237660e-01 3.67909484e-01 8.17047458e-01] [1.32090516e-01 4.31237660e-01 5.67047458e-01] [8.67909484e-01 5.68762340e-01 6.70474584e-02] [1.09244804e-01 1.20602267e-01 3.06044362e-01] [8.90755196e-01 8.79397733e-01 8.06044362e-01] [3.79397733e-01 6.09244804e-01 5.60443621e-02] [6.20602267e-01 3.90755196e-01 5.56044362e-01] [3.90755196e-01 6.20602267e-01 4.43955638e-01] [6.09244804e-01 3.79397733e-01 9.43955638e-01] [1.20602267e-01 1.09244804e-01 6.93955638e-01] [8.79397733e-01 8.90755196e-01 1.93955638e-01] [3.67750413e-01 2.77011576e-01 1.49980845e-01] [6.32249587e-01 7.22988424e-01 6.49980845e-01] [2.22988424e-01 8.67750413e-01 8.99980845e-01] [7.77011576e-01 1.32249587e-01 3.99980845e-01] [1.32249587e-01 7.77011576e-01 6.00019155e-01] [8.67750413e-01 2.22988424e-01 1.00019155e-01] [2.77011576e-01 3.67750413e-01 8.50019155e-01] [7.22988424e-01 6.32249587e-01 3.50019155e-01] [4.07203499e-01 4.07203499e-01 3.71708371e-32] [5.92796501e-01 5.92796501e-01 5.00000000e-01] [9.27965013e-02 9.07203499e-01 7.50000000e-01] [9.07203499e-01 9.27965013e-02 2.50000000e-01] [3.18349384e-01 1.15393738e-01 2.69690787e-01] [6.81650616e-01 8.84606262e-01 7.69690787e-01] [3.84606262e-01 8.18349384e-01 1.96907868e-02] [6.15393738e-01 1.81650616e-01 5.19690787e-01] [1.81650616e-01 6.15393738e-01 4.80309213e-01] [8.18349384e-01 3.84606262e-01 9.80309213e-01] [1.15393738e-01 3.18349384e-01 7.30309213e-01] [8.84606262e-01 6.81650616e-01 2.30309213e-01]] cellpar = Cell([[7.509164982957254, 4.353025077218633e-36, 4.730741925527296e-38], [-1.5325042124047232e-36, 7.5091649829572535, -5.23023402218908e-18], [-8.609066830364858e-37, -6.282156343120056e-18, 8.29006864277448]]) forces = [[-3.34102090e-10 3.32437355e-09 -1.16435394e-09] [ 3.34102090e-10 -3.32437355e-09 -1.16435394e-09] [-3.32437355e-09 -3.34102090e-10 -1.16435394e-09] [ 3.32437355e-09 3.34102090e-10 -1.16435394e-09] [ 3.34102090e-10 3.32437355e-09 1.16435394e-09] [-3.34102090e-10 -3.32437355e-09 1.16435394e-09] [ 3.32437355e-09 -3.34102090e-10 1.16435394e-09] [-3.32437355e-09 3.34102090e-10 1.16435394e-09] [ 1.64432398e-09 1.63907038e-10 -2.56430143e-09] [-1.64432398e-09 -1.63907038e-10 -2.56430143e-09] [-1.63907038e-10 1.64432398e-09 -2.56430143e-09] [ 1.63907038e-10 -1.64432398e-09 -2.56430143e-09] [-1.64432398e-09 1.63907038e-10 2.56430143e-09] [ 1.64432398e-09 -1.63907038e-10 2.56430143e-09] [ 1.63907038e-10 1.64432398e-09 2.56430143e-09] [-1.63907038e-10 -1.64432398e-09 2.56430143e-09] [-1.83196038e-09 -6.61160757e-09 5.98304757e-09] [ 1.83196038e-09 6.61160757e-09 5.98304757e-09] [ 6.61160757e-09 -1.83196038e-09 5.98304757e-09] [-6.61160757e-09 1.83196038e-09 5.98304757e-09] [ 1.83196038e-09 -6.61160757e-09 -5.98304757e-09] [-1.83196038e-09 6.61160757e-09 -5.98304757e-09] [-6.61160757e-09 -1.83196038e-09 -5.98304757e-09] [ 6.61160757e-09 1.83196038e-09 -5.98304757e-09] [ 4.21721629e-09 4.21721629e-09 -2.93898258e-27] [-4.21721629e-09 -4.21721629e-09 2.93407779e-27] [-4.21721629e-09 4.21721629e-09 -2.93571272e-27] [ 4.21721629e-09 -4.21721629e-09 2.93734765e-27] [-1.14381558e-11 3.51397008e-09 -2.02824709e-09] [ 1.14381558e-11 -3.51397008e-09 -2.02824709e-09] [-3.51397008e-09 -1.14381558e-11 -2.02824709e-09] [ 3.51397008e-09 1.14381558e-11 -2.02824709e-09] [ 1.14381558e-11 3.51397008e-09 2.02824709e-09] [-1.14381558e-11 -3.51397008e-09 2.02824709e-09] [ 3.51397008e-09 -1.14381558e-11 2.02824709e-09] [-3.51397008e-09 1.14381558e-11 2.02824709e-09]] stress = [ 2.57533240e-10 2.57533240e-10 1.91059985e-10 -1.86560909e-26 2.56183083e-48 4.92524189e-64] energy per atom = -9.108335319922327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0