element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_194_ghk_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0903', '1.0201976', '0.46758449', '0.24575132', '0.41647772', '0.43139423', '0.39644944'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.46758449 0.93516898 0.25 ] [0.24575132 0.49150264 0.41647772] [0.43139423 0.86278846 0.39644944]] spacegroup = 194 cell = [[10.0903, 0, 0], [-5.04515, 8.7384561318061, 0], [0, 0, 10.2941]] ========================================= Step Time Energy fmax BFGS: 0 11:28:39 -53.801020 1.1918 BFGS: 1 11:28:39 -54.276325 0.8895 BFGS: 2 11:28:39 -54.708449 0.3420 BFGS: 3 11:28:39 -54.738685 0.3200 BFGS: 4 11:28:39 -54.824458 0.1021 BFGS: 5 11:28:39 -54.827725 0.0712 BFGS: 6 11:28:39 -54.832208 0.0684 BFGS: 7 11:28:39 -54.833971 0.0459 BFGS: 8 11:28:39 -54.834673 0.0427 BFGS: 9 11:28:39 -54.834928 0.0415 BFGS: 10 11:28:39 -54.835340 0.0400 BFGS: 11 11:28:39 -54.835838 0.0386 BFGS: 12 11:28:39 -54.836387 0.0382 BFGS: 13 11:28:39 -54.836970 0.0386 BFGS: 14 11:28:39 -54.837789 0.0362 BFGS: 15 11:28:39 -54.838963 0.0419 BFGS: 16 11:28:39 -54.840163 0.0344 BFGS: 17 11:28:39 -54.840820 0.0293 BFGS: 18 11:28:39 -54.841066 0.0281 BFGS: 19 11:28:39 -54.841276 0.0266 BFGS: 20 11:28:39 -54.841734 0.0307 BFGS: 21 11:28:39 -54.842611 0.0437 BFGS: 22 11:28:40 -54.843860 0.0456 BFGS: 23 11:28:40 -54.844776 0.0271 BFGS: 24 11:28:40 -54.845049 0.0138 BFGS: 25 11:28:40 -54.845078 0.0124 BFGS: 26 11:28:40 -54.845083 0.0118 BFGS: 27 11:28:40 -54.845094 0.0108 BFGS: 28 11:28:40 -54.845122 0.0092 BFGS: 29 11:28:40 -54.845194 0.0070 BFGS: 30 11:28:40 -54.845367 0.0111 BFGS: 31 11:28:40 -54.845736 0.0157 BFGS: 32 11:28:40 -54.846270 0.0170 BFGS: 33 11:28:40 -54.846819 0.0128 BFGS: 34 11:28:40 -54.847094 0.0045 BFGS: 35 11:28:40 -54.847132 0.0010 BFGS: 36 11:28:40 -54.847135 0.0000 BFGS: 37 11:28:40 -54.847135 0.0000 BFGS: 38 11:28:40 -54.847135 0.0000 BFGS: 39 11:28:40 -54.847135 0.0000 BFGS: 40 11:28:40 -54.847135 0.0000 BFGS: 41 11:28:40 -54.847135 0.0000 Minimization converged after 41 steps. Maximum force component: 2.9033775958758603e-09 eV/Angstrom Maximum stress component: 6.978672591167305e-12 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 8.90144307e-35 8.24116732e-55] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.89556988e-35 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.64055908e-01 9.28111816e-01 2.50000000e-01] [7.18881837e-02 5.35944092e-01 2.50000000e-01] [4.64055908e-01 5.35944092e-01 2.50000000e-01] [5.35944092e-01 7.18881837e-02 7.50000000e-01] [9.28111816e-01 4.64055908e-01 7.50000000e-01] [5.35944092e-01 4.64055908e-01 7.50000000e-01] [2.49773780e-01 4.99547560e-01 4.12245039e-01] [5.00452440e-01 7.50226220e-01 4.12245039e-01] [2.49773780e-01 7.50226220e-01 4.12245039e-01] [7.50226220e-01 5.00452440e-01 9.12245039e-01] [4.99547560e-01 2.49773780e-01 9.12245039e-01] [7.50226220e-01 2.49773780e-01 9.12245039e-01] [4.99547560e-01 2.49773780e-01 5.87754961e-01] [7.50226220e-01 5.00452440e-01 5.87754961e-01] [7.50226220e-01 2.49773780e-01 5.87754961e-01] [5.00452440e-01 7.50226220e-01 8.77549613e-02] [2.49773780e-01 4.99547560e-01 8.77549613e-02] [2.49773780e-01 7.50226220e-01 8.77549613e-02] [4.32952006e-01 8.65904013e-01 3.95912511e-01] [1.34095987e-01 5.67047994e-01 3.95912511e-01] [4.32952006e-01 5.67047994e-01 3.95912511e-01] [5.67047994e-01 1.34095987e-01 8.95912511e-01] [8.65904013e-01 4.32952006e-01 8.95912511e-01] [5.67047994e-01 4.32952006e-01 8.95912511e-01] [8.65904013e-01 4.32952006e-01 6.04087489e-01] [5.67047994e-01 1.34095987e-01 6.04087489e-01] [5.67047994e-01 4.32952006e-01 6.04087489e-01] [1.34095987e-01 5.67047994e-01 1.04087489e-01] [4.32952006e-01 8.65904013e-01 1.04087489e-01] [4.32952006e-01 5.67047994e-01 1.04087489e-01]] cellpar = Cell([[9.993311535080192, 6.568013019491632e-18, 9.627214805654628e-39], [-4.996655767540096, 8.654461657311503, -8.479325708899136e-38], [-3.108686148894163e-38, 1.0165858027924255e-36, 10.293318265125945]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.78357635e-26 2.90337760e-09 -2.68313769e-47] [-2.51439875e-09 -1.45168880e-09 1.09934026e-47] [ 2.51439875e-09 -1.45168880e-09 -8.45832955e-32] [ 3.26156812e-25 -2.90337760e-09 2.68313769e-47] [ 2.51439875e-09 1.45168880e-09 3.38333182e-31] [-2.51439875e-09 1.45168880e-09 -1.69166591e-31] [ 3.19259687e-26 1.10033319e-09 -9.38560476e-10] [-9.52916497e-10 -5.50166596e-10 -9.38560476e-10] [ 9.52916497e-10 -5.50166596e-10 -9.38560476e-10] [-3.19259687e-26 -1.10033319e-09 -9.38560476e-10] [ 9.52916497e-10 5.50166596e-10 -9.38560476e-10] [-9.52916497e-10 5.50166596e-10 -9.38560476e-10] [ 9.52916497e-10 5.50166596e-10 9.38560476e-10] [-3.19259687e-26 -1.10033319e-09 9.38560476e-10] [-9.52916497e-10 5.50166596e-10 9.38560476e-10] [-9.52916497e-10 -5.50166596e-10 9.38560476e-10] [-9.72345556e-26 1.10033319e-09 9.38560476e-10] [ 9.52916497e-10 -5.50166596e-10 9.38560476e-10] [-1.54407835e-25 -1.05176275e-09 1.96062107e-09] [ 9.10853264e-10 5.25881377e-10 1.96062107e-09] [-9.10853264e-10 5.25881377e-10 1.96062107e-09] [-2.84945419e-25 1.05176275e-09 1.96062107e-09] [-9.10853264e-10 -5.25881377e-10 1.96062107e-09] [ 9.10853264e-10 -5.25881377e-10 1.96062107e-09] [-9.10853264e-10 -5.25881377e-10 -1.96062107e-09] [-1.55784895e-25 1.05176275e-09 -1.96062107e-09] [ 9.10853264e-10 -5.25881377e-10 -1.96062107e-09] [ 9.10853264e-10 5.25881377e-10 -1.96062107e-09] [ 1.55784895e-25 -1.05176275e-09 -1.96062107e-09] [-9.10853264e-10 5.25881377e-10 -1.96062107e-09]] stress = [-6.97867259e-12 -6.97867259e-12 1.10763125e-12 1.84486137e-34 3.19539362e-34 4.33531366e-27] energy per atom = -1.5235315202375108 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0