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 14:16:30 -546.576169 0.971503 BFGS: 1 14:16:30 -546.833455 0.538585 BFGS: 2 14:16:30 -546.953416 0.312702 BFGS: 3 14:16:30 -546.991564 0.296096 BFGS: 4 14:16:31 -547.022298 0.177067 BFGS: 5 14:16:31 -547.031329 0.110406 BFGS: 6 14:16:31 -547.038485 0.103806 BFGS: 7 14:16:31 -547.045106 0.099334 BFGS: 8 14:16:31 -547.054715 0.105458 BFGS: 9 14:16:32 -547.065561 0.128860 BFGS: 10 14:16:32 -547.076057 0.111078 BFGS: 11 14:16:32 -547.084323 0.128561 BFGS: 12 14:16:32 -547.091427 0.109980 BFGS: 13 14:16:32 -547.097801 0.088301 BFGS: 14 14:16:33 -547.102175 0.074082 BFGS: 15 14:16:33 -547.104304 0.051058 BFGS: 16 14:16:33 -547.105258 0.050639 BFGS: 17 14:16:33 -547.105776 0.052886 BFGS: 18 14:16:33 -547.106132 0.054491 BFGS: 19 14:16:33 -547.106513 0.055152 BFGS: 20 14:16:33 -547.107105 0.054929 BFGS: 21 14:16:33 -547.107900 0.053574 BFGS: 22 14:16:33 -547.108642 0.051466 BFGS: 23 14:16:33 -547.109167 0.049485 BFGS: 24 14:16:33 -547.109681 0.047301 BFGS: 25 14:16:33 -547.110570 0.043874 BFGS: 26 14:16:33 -547.112159 0.070743 BFGS: 27 14:16:33 -547.114182 0.074703 BFGS: 28 14:16:33 -547.115510 0.042811 BFGS: 29 14:16:33 -547.115870 0.033993 BFGS: 30 14:16:33 -547.115931 0.033138 BFGS: 31 14:16:33 -547.115980 0.032276 BFGS: 32 14:16:33 -547.116115 0.029842 BFGS: 33 14:16:33 -547.116388 0.033386 BFGS: 34 14:16:33 -547.116882 0.044763 BFGS: 35 14:16:34 -547.117442 0.039149 BFGS: 36 14:16:34 -547.117758 0.018714 BFGS: 37 14:16:34 -547.117825 0.004098 BFGS: 38 14:16:34 -547.117833 0.002186 BFGS: 39 14:16:34 -547.117834 0.002351 BFGS: 40 14:16:34 -547.117835 0.002508 BFGS: 41 14:16:34 -547.117836 0.002581 BFGS: 42 14:16:34 -547.117837 0.002592 BFGS: 43 14:16:34 -547.117838 0.002501 BFGS: 44 14:16:34 -547.117841 0.002446 BFGS: 45 14:16:34 -547.117847 0.003230 BFGS: 46 14:16:34 -547.117855 0.003526 BFGS: 47 14:16:34 -547.117863 0.003390 BFGS: 48 14:16:34 -547.117868 0.002034 BFGS: 49 14:16:34 -547.117869 0.000454 BFGS: 50 14:16:34 -547.117869 0.000106 BFGS: 51 14:16:34 -547.117869 0.000020 BFGS: 52 14:16:35 -547.117869 0.000006 BFGS: 53 14:16:35 -547.117869 0.000002 BFGS: 54 14:16:35 -547.117869 0.000000 BFGS: 55 14:16:35 -547.117869 0.000000 BFGS: 56 14:16:35 -547.117869 0.000000 BFGS: 57 14:16:35 -547.117869 0.000000 Minimization converged after 57 steps. Maximum force component: 2.4197292294858568e-09 eV/Angstrom Maximum stress component: 1.1993801394114763e-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 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 1.06551428e-35] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [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 1.37239066e-36] [7.73129192e-01 5.00000000e-01 5.00000000e-01] [2.73129192e-01 1.00000000e+00 0.00000000e+00] [7.26870808e-01 1.00000000e+00 5.00000000e-01] [7.73129192e-01 5.00000000e-01 0.00000000e+00] [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] [1.89194754e-37 3.24217738e-01 4.99505274e-01] [0.00000000e+00 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] [4.88564122e-37 6.23787291e-01 7.50000000e-01] [5.00000000e-01 8.76212709e-01 2.50000000e-01] [5.00000000e-01 1.23787291e-01 7.50000000e-01] [2.49810486e-38 7.27402631e-01 2.50000000e-01] [1.05794794e-36 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, 6.224748994154325e-37, 0.0], [-3.2389001231321354e-36, 17.832859465749706, 0.0], [0.0, 0.0, 5.297873007954498]]) forces = [[-6.96293647e-31 -3.06903820e-68 1.04482122e-30] [ 4.79070316e-67 -2.63768356e-30 -3.13446367e-30] [-6.96293647e-31 -1.75845571e-30 -5.22410612e-31] [-1.39258729e-30 1.31884178e-30 0.00000000e+00] [-3.19380210e-67 1.75845571e-30 0.00000000e+00] [ 6.09256941e-31 3.51691142e-30 1.43662918e-30] [ 6.96293647e-31 -9.89131336e-31 -1.30602653e-30] [ 1.39258729e-30 -2.41787660e-30 -5.22410612e-31] [ 9.01212033e-10 1.09903482e-31 0.00000000e+00] [-9.01212033e-10 -3.97225247e-47 0.00000000e+00] [ 9.01212033e-10 4.39613927e-31 -1.95903980e-31] [-9.01212033e-10 -3.97225247e-47 0.00000000e+00] [-9.01212033e-10 -9.89131336e-31 0.00000000e+00] [ 9.01212033e-10 3.97225247e-47 0.00000000e+00] [-9.01212033e-10 -4.39613927e-31 1.95903980e-31] [ 9.01212033e-10 3.97225247e-47 0.00000000e+00] [-2.94350258e-46 1.62064484e-09 2.07288821e-09] [ 2.94350258e-46 -1.62064484e-09 2.07288821e-09] [ 8.70367059e-32 1.62064484e-09 -2.07288821e-09] [-4.35183530e-32 -1.62064484e-09 -2.07288821e-09] [-2.94350258e-46 1.62064484e-09 2.07288821e-09] [ 2.94350258e-46 -1.62064484e-09 2.07288821e-09] [-2.94350258e-46 1.62064484e-09 -2.07288821e-09] [ 2.94350258e-46 -1.62064484e-09 -2.07288821e-09] [ 9.38751934e-10 -1.10652195e-10 1.30602653e-31] [-9.38751934e-10 1.10652195e-10 0.00000000e+00] [-9.38751934e-10 -1.10652195e-10 1.30602653e-31] [ 9.38751934e-10 1.10652195e-10 -1.30602653e-31] [ 9.38751934e-10 -1.10652195e-10 6.53013265e-32] [-9.38751934e-10 1.10652195e-10 -6.53013265e-32] [-9.38751934e-10 -1.10652195e-10 1.30602653e-31] [ 9.38751934e-10 1.10652195e-10 -1.30602653e-31] [-8.02493700e-10 1.13945299e-10 8.16266581e-33] [ 8.02493700e-10 -1.13945299e-10 -8.16266581e-33] [ 8.02493700e-10 1.13945299e-10 0.00000000e+00] [-8.02493700e-10 -1.13945299e-10 0.00000000e+00] [-8.02493700e-10 1.13945299e-10 8.16266581e-33] [ 8.02493700e-10 -1.13945299e-10 0.00000000e+00] [ 8.02493700e-10 1.13945299e-10 0.00000000e+00] [-8.02493700e-10 -1.13945299e-10 -5.61183275e-33] [ 4.05651662e-10 1.38014043e-09 0.00000000e+00] [-4.05651662e-10 -1.38014043e-09 1.63253316e-32] [-4.05651662e-10 1.38014043e-09 0.00000000e+00] [ 4.05651662e-10 -1.38014043e-09 -1.63253316e-32] [ 4.05651662e-10 1.38014043e-09 -6.53013265e-32] [-4.05651662e-10 -1.38014043e-09 0.00000000e+00] [-4.05651662e-10 1.38014043e-09 0.00000000e+00] [ 4.05651662e-10 -1.38014043e-09 3.26506633e-32] [ 4.39484274e-46 -2.41972923e-09 -2.08964245e-30] [-4.39484274e-46 2.41972923e-09 2.08964245e-30] [ 4.39484274e-46 -2.41972923e-09 -1.04482122e-30] [-4.39484274e-46 2.41972923e-09 2.08964245e-30] [-5.98700426e-47 3.29634757e-10 0.00000000e+00] [ 5.98700426e-47 -3.29634757e-10 0.00000000e+00] [-5.98700426e-47 3.29634757e-10 0.00000000e+00] [ 5.98700426e-47 -3.29634757e-10 0.00000000e+00] [-2.45451631e-11 -1.68465840e-09 0.00000000e+00] [ 2.45451631e-11 1.68465840e-09 0.00000000e+00] [ 2.45451631e-11 -1.68465840e-09 0.00000000e+00] [-2.45451631e-11 1.68465840e-09 1.30602653e-31] [-2.45451631e-11 -1.68465840e-09 0.00000000e+00] [ 2.45451631e-11 1.68465840e-09 6.53013265e-32] [ 2.45451631e-11 -1.68465840e-09 0.00000000e+00] [-2.45451631e-11 1.68465840e-09 -2.61205306e-31] [ 1.66254636e-09 -5.42978833e-10 0.00000000e+00] [-1.66254636e-09 5.42978833e-10 0.00000000e+00] [-1.66254636e-09 -5.42978833e-10 0.00000000e+00] [ 1.66254636e-09 5.42978833e-10 -2.61205306e-31] [ 1.66254636e-09 -5.42978833e-10 0.00000000e+00] [-1.66254636e-09 5.42978833e-10 -1.30602653e-31] [-1.66254636e-09 -5.42978833e-10 0.00000000e+00] [ 1.66254636e-09 5.42978833e-10 3.91807959e-31]] stress = [-1.19938014e-11 1.12578132e-11 -1.37591058e-13 0.00000000e+00 0.00000000e+00 -7.83082418e-34] energy per atom = -7.598859293978131 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0