element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_181_fhij_k Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8591', '1.9825196', '0.80320827', '0.8165556', '0.81232594', '0.60639', '0.59502244', '0.77236726', '0.45096384'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.80320827] [0.8165556 0. 0.5 ] [0.81232594 0.62465188 0. ] [0.60639 0.21278 0.5 ] [0.59502244 0.77236726 0.45096384]] spacegroup = 181 cell = [[6.8591, 0, 0], [-3.42955, 5.9401548470978, 0], [0, 0, 13.5983]] ========================================= Step Time Energy fmax BFGS: 0 23:52:11 -311.055947 2.1091 BFGS: 1 23:52:11 -311.373932 0.5539 BFGS: 2 23:52:11 -311.438089 0.4300 BFGS: 3 23:52:11 -311.473169 0.3990 BFGS: 4 23:52:11 -311.486881 0.3746 BFGS: 5 23:52:11 -311.501386 0.3436 BFGS: 6 23:52:11 -311.522100 0.3014 BFGS: 7 23:52:11 -311.546894 0.2642 BFGS: 8 23:52:11 -311.570897 0.2386 BFGS: 9 23:52:11 -311.593887 0.2544 BFGS: 10 23:52:11 -311.615493 0.3017 BFGS: 11 23:52:11 -311.635771 0.3264 BFGS: 12 23:52:11 -311.654915 0.3302 BFGS: 13 23:52:11 -311.673094 0.3155 BFGS: 14 23:52:11 -311.690251 0.2846 BFGS: 15 23:52:11 -311.706073 0.2392 BFGS: 16 23:52:11 -311.720076 0.2196 BFGS: 17 23:52:11 -311.731833 0.2089 BFGS: 18 23:52:11 -311.741163 0.1895 BFGS: 19 23:52:11 -311.748106 0.1550 BFGS: 20 23:52:11 -311.752065 0.1254 BFGS: 21 23:52:11 -311.756498 0.0795 BFGS: 22 23:52:11 -311.757812 0.0630 BFGS: 23 23:52:11 -311.758438 0.0563 BFGS: 24 23:52:11 -311.758858 0.0519 BFGS: 25 23:52:11 -311.759353 0.0498 BFGS: 26 23:52:11 -311.760076 0.0496 BFGS: 27 23:52:11 -311.761264 0.0514 BFGS: 28 23:52:11 -311.762695 0.0432 BFGS: 29 23:52:11 -311.763606 0.0186 BFGS: 30 23:52:11 -311.763822 0.0030 BFGS: 31 23:52:11 -311.763840 0.0005 BFGS: 32 23:52:11 -311.763840 0.0002 BFGS: 33 23:52:11 -311.763840 0.0000 BFGS: 34 23:52:11 -311.763840 0.0000 BFGS: 35 23:52:11 -311.763840 0.0000 BFGS: 36 23:52:11 -311.763840 0.0000 BFGS: 37 23:52:11 -311.763840 0.0000 BFGS: 38 23:52:11 -311.763840 0.0000 BFGS: 39 23:52:11 -311.763840 0.0000 Minimization converged after 39 steps. Maximum force component: 6.328614970313762e-09 eV/Angstrom Maximum stress component: 1.5497996022648535e-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 = [[5.00000000e-01 2.94806070e-33 8.08107042e-01] [1.00000000e+00 5.00000000e-01 1.41440375e-01] [5.00000000e-01 5.00000000e-01 4.74773709e-01] [1.00000000e+00 5.00000000e-01 5.25226291e-01] [5.00000000e-01 0.00000000e+00 1.91892958e-01] [5.00000000e-01 5.00000000e-01 8.58559625e-01] [8.07780645e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 8.07780645e-01 8.33333333e-01] [1.92219355e-01 1.92219355e-01 1.66666667e-01] [1.92219355e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 1.92219355e-01 8.33333333e-01] [8.07780645e-01 8.07780645e-01 1.66666667e-01] [8.07778728e-01 6.15557456e-01 1.51579418e-32] [3.84442544e-01 1.92221272e-01 3.33333333e-01] [8.07778728e-01 1.92221272e-01 6.66666667e-01] [1.92221272e-01 3.84442544e-01 5.34019747e-33] [6.15557456e-01 8.07778728e-01 3.33333333e-01] [1.92221272e-01 8.07778728e-01 6.66666667e-01] [6.08586831e-01 2.17173662e-01 5.00000000e-01] [7.82826338e-01 3.91413169e-01 8.33333333e-01] [6.08586831e-01 3.91413169e-01 1.66666667e-01] [3.91413169e-01 7.82826338e-01 5.00000000e-01] [2.17173662e-01 6.08586831e-01 8.33333333e-01] [3.91413169e-01 6.08586831e-01 1.66666667e-01] [5.94137695e-01 7.69261124e-01 4.52987352e-01] [2.30738876e-01 8.24876570e-01 7.86320685e-01] [1.75123430e-01 4.05862305e-01 1.19654018e-01] [4.05862305e-01 2.30738876e-01 4.52987352e-01] [7.69261124e-01 1.75123430e-01 7.86320685e-01] [8.24876570e-01 5.94137695e-01 1.19654018e-01] [7.69261124e-01 5.94137695e-01 8.80345982e-01] [8.24876570e-01 2.30738876e-01 5.47012648e-01] [4.05862305e-01 1.75123430e-01 2.13679315e-01] [2.30738876e-01 4.05862305e-01 8.80345982e-01] [1.75123430e-01 7.69261124e-01 5.47012648e-01] [5.94137695e-01 8.24876570e-01 2.13679315e-01]] cellpar = Cell([[6.939224824843453, -1.3506321420796669e-17, -9.028641359215751e-38], [-3.4696124124217267, 6.009544980886052, -5.03636374894271e-38], [-1.0039256129272007e-37, 2.5394162232399715e-36, 13.272139528663853]]) forces = [[ 2.05278119e-30 -1.18517377e-30 -2.18860433e-09] [ 9.12347196e-31 -4.20530960e-46 -2.18860433e-09] [ 2.28086799e-31 -3.95057924e-31 -2.18860433e-09] [ 1.82469439e-30 -1.58023170e-30 2.18860433e-09] [ 4.41918173e-31 -7.65424729e-31 2.18860433e-09] [ 2.28086799e-31 -3.95057924e-31 2.18860433e-09] [ 6.23085811e-09 -1.21275754e-26 -2.18122333e-31] [-3.11542905e-09 5.39608141e-09 -4.52224401e-47] [-3.11542905e-09 -5.39608141e-09 1.26292278e-46] [-6.23085811e-09 1.21283655e-26 8.72489334e-31] [ 3.11542905e-09 -5.39608141e-09 8.72489334e-31] [ 3.11542905e-09 5.39608141e-09 -1.26292278e-46] [ 1.72295022e-25 -4.22453049e-09 6.71384567e-47] [ 3.65855072e-09 2.11226524e-09 8.72489334e-31] [-3.65855072e-09 2.11226524e-09 -4.36244667e-31] [-1.72295022e-25 4.22453049e-09 -6.71384567e-47] [-3.65855072e-09 -2.11226524e-09 8.11707158e-47] [ 3.65855072e-09 -2.11226524e-09 8.72489334e-31] [ 1.69188664e-25 -6.32861497e-09 -3.54448792e-31] [ 5.48074134e-09 3.16430749e-09 2.72652917e-31] [-5.48074134e-09 3.16430749e-09 2.18122333e-31] [ 5.48310366e-25 6.32861497e-09 4.36244667e-31] [-5.48074134e-09 -3.16430749e-09 -1.09061167e-30] [ 5.48074134e-09 -3.16430749e-09 -3.48995733e-30] [ 1.17049237e-09 -6.04254436e-09 -6.62142152e-10] [ 4.64775073e-09 4.03494831e-09 -6.62142152e-10] [-5.81824310e-09 2.00759605e-09 -6.62142152e-10] [-1.17049237e-09 6.04254436e-09 -6.62142152e-10] [-4.64775073e-09 -4.03494831e-09 -6.62142152e-10] [ 5.81824310e-09 -2.00759605e-09 -6.62142152e-10] [-5.81824310e-09 -2.00759605e-09 6.62142152e-10] [ 1.17049237e-09 6.04254436e-09 6.62142152e-10] [ 4.64775073e-09 -4.03494831e-09 6.62142152e-10] [ 5.81824310e-09 2.00759605e-09 6.62142152e-10] [-1.17049237e-09 -6.04254436e-09 6.62142152e-10] [-4.64775073e-09 4.03494831e-09 6.62142152e-10]] stress = [-1.54979960e-10 -1.54979960e-10 3.33055749e-11 8.24992913e-47 1.73841841e-47 -3.76478415e-26] energy per atom = -8.660106674919051 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_181_fhij_k, while relaxed is A2B_hP36_181_fgij_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.