element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_63_def3g_2c2g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x4', 'y5', 'z5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1001', '1.2709342', '0.37459309', '0.38053741', '0.72420645', '0.73276095', '0.32844391', '0.9994081', '0.40656221', '0.93327103', '0.59187686', '0.27839884', '0.22975944', '0.876952', '0.29368312', '0.95204216', '0.7059022', '0.28869502'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.73276095 0. 0. ] [0. 0.32844391 0.9994081 ] [0.40656221 0.93327103 0.25 ] [0.59187686 0.27839884 0.25 ] [0.22975944 0.876952 0.25 ] [0. 0.38053741 0.25 ] [0. 0.72420645 0.25 ] [0.29368312 0.95204216 0.25 ] [0.7059022 0.28869502 0.25 ]] spacegroup = 63 cell = [[14.1001, 0, 0], [0, 17.9203, 0], [0, 0, 5.2818]] ========================================= Step Time Energy fmax BFGS: 0 16:08:00 -546.576169 0.971503 BFGS: 1 16:08:00 -546.833455 0.538585 BFGS: 2 16:08:01 -546.953416 0.312702 BFGS: 3 16:08:02 -546.991564 0.296096 BFGS: 4 16:08:02 -547.022298 0.177067 BFGS: 5 16:08:03 -547.031329 0.110406 BFGS: 6 16:08:03 -547.038485 0.103806 BFGS: 7 16:08:03 -547.045106 0.099334 BFGS: 8 16:08:03 -547.054715 0.105458 BFGS: 9 16:08:03 -547.065561 0.128860 BFGS: 10 16:08:03 -547.076057 0.111078 BFGS: 11 16:08:03 -547.084323 0.128561 BFGS: 12 16:08:03 -547.091427 0.109980 BFGS: 13 16:08:03 -547.097801 0.088301 BFGS: 14 16:08:03 -547.102175 0.074082 BFGS: 15 16:08:04 -547.104304 0.051058 BFGS: 16 16:08:04 -547.105258 0.050639 BFGS: 17 16:08:04 -547.105776 0.052886 BFGS: 18 16:08:04 -547.106132 0.054491 BFGS: 19 16:08:04 -547.106513 0.055152 BFGS: 20 16:08:04 -547.107105 0.054929 BFGS: 21 16:08:04 -547.107900 0.053574 BFGS: 22 16:08:04 -547.108642 0.051466 BFGS: 23 16:08:05 -547.109167 0.049485 BFGS: 24 16:08:05 -547.109681 0.047301 BFGS: 25 16:08:05 -547.110570 0.043874 BFGS: 26 16:08:05 -547.112159 0.070743 BFGS: 27 16:08:05 -547.114182 0.074703 BFGS: 28 16:08:05 -547.115510 0.042811 BFGS: 29 16:08:05 -547.115870 0.033993 BFGS: 30 16:08:06 -547.115931 0.033138 BFGS: 31 16:08:06 -547.115980 0.032276 BFGS: 32 16:08:06 -547.116115 0.029842 BFGS: 33 16:08:06 -547.116388 0.033386 BFGS: 34 16:08:06 -547.116882 0.044763 BFGS: 35 16:08:06 -547.117442 0.039149 BFGS: 36 16:08:07 -547.117758 0.018714 BFGS: 37 16:08:07 -547.117825 0.004098 BFGS: 38 16:08:07 -547.117833 0.002186 BFGS: 39 16:08:07 -547.117834 0.002351 BFGS: 40 16:08:07 -547.117835 0.002508 BFGS: 41 16:08:07 -547.117836 0.002581 BFGS: 42 16:08:07 -547.117837 0.002592 BFGS: 43 16:08:08 -547.117838 0.002501 BFGS: 44 16:08:08 -547.117841 0.002446 BFGS: 45 16:08:08 -547.117847 0.003230 BFGS: 46 16:08:08 -547.117855 0.003526 BFGS: 47 16:08:08 -547.117863 0.003390 BFGS: 48 16:08:08 -547.117868 0.002034 BFGS: 49 16:08:08 -547.117869 0.000454 BFGS: 50 16:08:08 -547.117869 0.000106 BFGS: 51 16:08:09 -547.117869 0.000020 BFGS: 52 16:08:09 -547.117869 0.000006 BFGS: 53 16:08:09 -547.117869 0.000002 BFGS: 54 16:08:09 -547.117869 0.000000 BFGS: 55 16:08:09 -547.117869 0.000000 BFGS: 56 16:08:09 -547.117869 0.000000 BFGS: 57 16:08:10 -547.117869 0.000000 Minimization converged after 57 steps. Maximum force component: 2.4197224432476183e-09 eV/Angstrom Maximum stress component: 1.1993733096881461e-11 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 1.26270134e-35] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 1.14140501e-35] [7.50000000e-01 7.50000000e-01 9.24817885e-37] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.26870808e-01 1.00000000e+00 0.00000000e+00] [2.73129192e-01 1.00000000e+00 5.00000000e-01] [2.26870808e-01 5.00000000e-01 9.07082440e-38] [7.73129192e-01 5.00000000e-01 5.00000000e-01] [2.73129192e-01 1.00000000e+00 1.72650733e-36] [7.26870808e-01 1.00000000e+00 5.00000000e-01] [7.73129192e-01 5.00000000e-01 5.45319176e-37] [2.26870808e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.24217738e-01 4.94725936e-04] [0.00000000e+00 6.75782262e-01 5.00494726e-01] [0.00000000e+00 3.24217738e-01 4.99505274e-01] [5.89583885e-37 6.75782262e-01 9.99505274e-01] [5.00000000e-01 8.24217738e-01 4.94725936e-04] [5.00000000e-01 1.75782262e-01 5.00494726e-01] [5.00000000e-01 8.24217738e-01 4.99505274e-01] [5.00000000e-01 1.75782262e-01 9.99505274e-01] [4.06398178e-01 9.27983136e-01 2.50000000e-01] [5.93601822e-01 7.20168638e-02 7.50000000e-01] [5.93601822e-01 9.27983136e-01 2.50000000e-01] [4.06398178e-01 7.20168638e-02 7.50000000e-01] [9.06398178e-01 4.27983136e-01 2.50000000e-01] [9.36018224e-02 5.72016864e-01 7.50000000e-01] [9.36018224e-02 4.27983136e-01 2.50000000e-01] [9.06398178e-01 5.72016864e-01 7.50000000e-01] [5.93466216e-01 2.78908635e-01 2.50000000e-01] [4.06533784e-01 7.21091365e-01 7.50000000e-01] [4.06533784e-01 2.78908635e-01 2.50000000e-01] [5.93466216e-01 7.21091365e-01 7.50000000e-01] [9.34662161e-02 7.78908635e-01 2.50000000e-01] [9.06533784e-01 2.21091365e-01 7.50000000e-01] [9.06533784e-01 7.78908635e-01 2.50000000e-01] [9.34662161e-02 2.21091365e-01 7.50000000e-01] [2.32615637e-01 8.76866408e-01 2.50000000e-01] [7.67384363e-01 1.23133592e-01 7.50000000e-01] [7.67384363e-01 8.76866408e-01 2.50000000e-01] [2.32615637e-01 1.23133592e-01 7.50000000e-01] [7.32615637e-01 3.76866408e-01 2.50000000e-01] [2.67384363e-01 6.23133592e-01 7.50000000e-01] [2.67384363e-01 3.76866408e-01 2.50000000e-01] [7.32615637e-01 6.23133592e-01 7.50000000e-01] [0.00000000e+00 3.76212709e-01 2.50000000e-01] [0.00000000e+00 6.23787291e-01 7.50000000e-01] [5.00000000e-01 8.76212709e-01 2.50000000e-01] [5.00000000e-01 1.23787291e-01 7.50000000e-01] [0.00000000e+00 7.27402631e-01 2.50000000e-01] [0.00000000e+00 2.72597369e-01 7.50000000e-01] [5.00000000e-01 2.27402631e-01 2.50000000e-01] [5.00000000e-01 7.72597369e-01 7.50000000e-01] [2.96413732e-01 9.51780152e-01 2.50000000e-01] [7.03586268e-01 4.82198476e-02 7.50000000e-01] [7.03586268e-01 9.51780152e-01 2.50000000e-01] [2.96413732e-01 4.82198476e-02 7.50000000e-01] [7.96413732e-01 4.51780152e-01 2.50000000e-01] [2.03586268e-01 5.48219848e-01 7.50000000e-01] [2.03586268e-01 4.51780152e-01 2.50000000e-01] [7.96413732e-01 5.48219848e-01 7.50000000e-01] [7.06700141e-01 2.89053747e-01 2.50000000e-01] [2.93299859e-01 7.10946253e-01 7.50000000e-01] [2.93299859e-01 2.89053747e-01 2.50000000e-01] [7.06700141e-01 7.10946253e-01 7.50000000e-01] [2.06700141e-01 7.89053747e-01 2.50000000e-01] [7.93299859e-01 2.10946253e-01 7.50000000e-01] [7.93299859e-01 7.89053747e-01 2.50000000e-01] [2.06700141e-01 2.10946253e-01 7.50000000e-01]] cellpar = Cell([[14.12251296146662, -1.5915205506713505e-36, 0.0], [3.0904594941236592e-37, 17.832859465749706, 0.0], [0.0, 0.0, 5.297873007954497]]) forces = [[ 2.43702777e-30 2.63768356e-30 -8.35856979e-30] [-1.39258729e-30 1.75845571e-30 -8.35856979e-30] [ 2.78517459e-30 4.39613927e-30 -1.09706229e-29] [-2.43702777e-30 -2.63768356e-30 4.17928490e-30] [-4.87405553e-30 5.49276150e-67 8.35856979e-30] [ 1.74073412e-30 -6.15459498e-30 8.35856979e-30] [-2.78517459e-30 -3.51691142e-30 9.40339102e-30] [ 2.08888094e-30 2.63768356e-30 -4.17928490e-30] [ 9.01233750e-10 -2.19806963e-30 -5.22410612e-31] [-9.01233750e-10 -3.73671838e-30 3.18343967e-31] [ 9.01233750e-10 -1.75845571e-30 0.00000000e+00] [-9.01233750e-10 -3.51691142e-30 0.00000000e+00] [-9.01233750e-10 -1.75845571e-30 0.00000000e+00] [ 9.01233750e-10 -2.19806963e-31 1.95903980e-31] [-9.01233750e-10 -1.75845571e-30 0.00000000e+00] [ 9.01233750e-10 -1.01563513e-46 0.00000000e+00] [ 2.17591765e-32 1.62070059e-09 2.07291570e-09] [-2.80869679e-47 -1.62070059e-09 2.07291570e-09] [-2.17591765e-32 1.62070059e-09 -2.07291570e-09] [ 1.08795882e-32 -1.62070059e-09 -2.07291570e-09] [ 2.80869679e-47 1.62070059e-09 2.07291570e-09] [-2.80869679e-47 -1.62070059e-09 2.07291570e-09] [ 2.80869679e-47 1.62070059e-09 -2.07291570e-09] [-2.80869679e-47 -1.62070059e-09 -2.07291570e-09] [ 9.38730989e-10 -1.10680316e-10 0.00000000e+00] [-9.38730989e-10 1.10680316e-10 -6.53013265e-32] [-9.38730989e-10 -1.10680316e-10 3.26506633e-32] [ 9.38730989e-10 1.10680316e-10 0.00000000e+00] [ 9.38730989e-10 -1.10680316e-10 0.00000000e+00] [-9.38730989e-10 1.10680316e-10 -6.53013265e-32] [-9.38730989e-10 -1.10680316e-10 0.00000000e+00] [ 9.38730989e-10 1.10680316e-10 0.00000000e+00] [-8.02631860e-10 1.13860873e-10 0.00000000e+00] [ 8.02631860e-10 -1.13860873e-10 -1.14277321e-31] [ 8.02631860e-10 1.13860873e-10 -6.53013265e-32] [-8.02631860e-10 -1.13860873e-10 6.53013265e-32] [-8.02631860e-10 1.13860873e-10 0.00000000e+00] [ 8.02631860e-10 -1.13860873e-10 -4.89759949e-32] [ 8.02631860e-10 1.13860873e-10 0.00000000e+00] [-8.02631860e-10 -1.13860873e-10 6.53013265e-32] [ 4.05645920e-10 1.38005202e-09 0.00000000e+00] [-4.05645920e-10 -1.38005202e-09 -1.22439987e-32] [-4.05645920e-10 1.38005202e-09 0.00000000e+00] [ 4.05645920e-10 -1.38005202e-09 -8.16266581e-33] [ 4.05645920e-10 1.38005202e-09 0.00000000e+00] [-4.05645920e-10 -1.38005202e-09 0.00000000e+00] [-4.05645920e-10 1.38005202e-09 0.00000000e+00] [ 4.05645920e-10 -1.38005202e-09 -1.63253316e-32] [-6.96293647e-31 -2.41972244e-09 -2.61205306e-31] [ 4.19341285e-47 2.41972244e-09 0.00000000e+00] [-6.96293647e-31 -2.41972244e-09 -6.53013265e-32] [ 4.19341285e-47 2.41972244e-09 0.00000000e+00] [ 5.71579051e-48 3.29817909e-10 0.00000000e+00] [-5.71579051e-48 -3.29817909e-10 0.00000000e+00] [ 5.71579051e-48 3.29817909e-10 0.00000000e+00] [-5.71579051e-48 -3.29817909e-10 0.00000000e+00] [-2.44986767e-11 -1.68465383e-09 0.00000000e+00] [ 2.44986767e-11 1.68465383e-09 4.89759949e-31] [ 2.44986767e-11 -1.68465383e-09 0.00000000e+00] [-2.44986767e-11 1.68465383e-09 -4.57109286e-31] [-2.44986767e-11 -1.68465383e-09 0.00000000e+00] [ 2.44986767e-11 1.68465383e-09 3.91807959e-31] [ 2.44986767e-11 -1.68465383e-09 0.00000000e+00] [-2.44986767e-11 1.68465383e-09 -4.24458622e-31] [ 1.66263147e-09 -5.42871895e-10 0.00000000e+00] [-1.66263147e-09 5.42871895e-10 -1.30602653e-31] [-1.66263147e-09 -5.42871895e-10 0.00000000e+00] [ 1.66263147e-09 5.42871895e-10 -6.53013265e-31] [ 1.66263147e-09 -5.42871895e-10 0.00000000e+00] [-1.66263147e-09 5.42871895e-10 1.95903980e-31] [-1.66263147e-09 -5.42871895e-10 0.00000000e+00] [ 1.66263147e-09 5.42871895e-10 -2.61205306e-31]] stress = [-1.19937331e-11 1.12585282e-11 -1.38126587e-13 0.00000000e+00 0.00000000e+00 -1.56616484e-33] energy per atom = -7.598859293978129 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0