element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP36_60_3d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', '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: ['8.8081', '1.2141438', '0.55606771', '0.72451015', '0.80771218', '0.040369478', '0.12906703', '0.60498374', '0.30737472', '0.045011411', '0.89406112', '0.36137916', '0.95104446', '0.22077286', '0.084386976', '0.05596462'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80771218 0.04036948 0.12906703] [0.60498374 0.30737472 0.04501141] [0.89406112 0.36137916 0.95104446] [0. 0.72451015 0.25 ] [0.22077286 0.08438698 0.05596462]] spacegroup = 60 cell = [[8.8081, 0, 0], [0, 10.6943, 0], [0, 0, 4.8979]] ========================================= Step Time Energy fmax BFGS: 0 18:36:48 -55.070445 0.6667 BFGS: 1 18:36:48 -55.163576 0.5869 BFGS: 2 18:36:48 -55.468831 0.2371 BFGS: 3 18:36:48 -55.510672 0.1702 BFGS: 4 18:36:48 -55.520668 0.1642 BFGS: 5 18:36:48 -55.564429 0.1034 BFGS: 6 18:36:48 -55.572302 0.0942 BFGS: 7 18:36:48 -55.579838 0.0867 BFGS: 8 18:36:48 -55.584601 0.0779 BFGS: 9 18:36:48 -55.588321 0.0714 BFGS: 10 18:36:48 -55.590342 0.0652 BFGS: 11 18:36:48 -55.592258 0.0536 BFGS: 12 18:36:48 -55.593936 0.0503 BFGS: 13 18:36:48 -55.595163 0.0485 BFGS: 14 18:36:48 -55.596053 0.0479 BFGS: 15 18:36:48 -55.596923 0.0475 BFGS: 16 18:36:48 -55.597817 0.0463 BFGS: 17 18:36:48 -55.598515 0.0441 BFGS: 18 18:36:48 -55.598963 0.0416 BFGS: 19 18:36:48 -55.599348 0.0389 BFGS: 20 18:36:48 -55.599822 0.0355 BFGS: 21 18:36:48 -55.600384 0.0337 BFGS: 22 18:36:48 -55.601030 0.0355 BFGS: 23 18:36:48 -55.601834 0.0404 BFGS: 24 18:36:48 -55.602888 0.0393 BFGS: 25 18:36:48 -55.604067 0.0351 BFGS: 26 18:36:48 -55.605018 0.0342 BFGS: 27 18:36:48 -55.605694 0.0349 BFGS: 28 18:36:48 -55.606458 0.0423 BFGS: 29 18:36:48 -55.607623 0.0482 BFGS: 30 18:36:48 -55.608991 0.0404 BFGS: 31 18:36:48 -55.609911 0.0225 BFGS: 32 18:36:48 -55.610238 0.0201 BFGS: 33 18:36:48 -55.610359 0.0194 BFGS: 34 18:36:48 -55.610477 0.0195 BFGS: 35 18:36:48 -55.610624 0.0204 BFGS: 36 18:36:48 -55.610799 0.0219 BFGS: 37 18:36:48 -55.611041 0.0238 BFGS: 38 18:36:48 -55.611419 0.0285 BFGS: 39 18:36:48 -55.611959 0.0296 BFGS: 40 18:36:48 -55.612542 0.0254 BFGS: 41 18:36:48 -55.613039 0.0277 BFGS: 42 18:36:48 -55.613472 0.0271 BFGS: 43 18:36:48 -55.613991 0.0298 BFGS: 44 18:36:48 -55.614553 0.0255 BFGS: 45 18:36:48 -55.614991 0.0253 BFGS: 46 18:36:48 -55.615225 0.0196 BFGS: 47 18:36:49 -55.615355 0.0176 BFGS: 48 18:36:49 -55.615451 0.0171 BFGS: 49 18:36:49 -55.615512 0.0159 BFGS: 50 18:36:49 -55.615540 0.0148 BFGS: 51 18:36:49 -55.615556 0.0141 BFGS: 52 18:36:49 -55.615576 0.0137 BFGS: 53 18:36:49 -55.615602 0.0135 BFGS: 54 18:36:49 -55.615637 0.0135 BFGS: 55 18:36:49 -55.615690 0.0153 BFGS: 56 18:36:49 -55.615788 0.0176 BFGS: 57 18:36:49 -55.615972 0.0179 BFGS: 58 18:36:49 -55.616244 0.0169 BFGS: 59 18:36:49 -55.616479 0.0096 BFGS: 60 18:36:49 -55.616566 0.0028 BFGS: 61 18:36:49 -55.616577 0.0012 BFGS: 62 18:36:49 -55.616577 0.0010 BFGS: 63 18:36:49 -55.616577 0.0010 BFGS: 64 18:36:49 -55.616577 0.0010 BFGS: 65 18:36:49 -55.616578 0.0009 BFGS: 66 18:36:49 -55.616578 0.0008 BFGS: 67 18:36:49 -55.616579 0.0012 BFGS: 68 18:36:49 -55.616581 0.0012 BFGS: 69 18:36:49 -55.616582 0.0007 BFGS: 70 18:36:49 -55.616582 0.0005 BFGS: 71 18:36:49 -55.616582 0.0004 BFGS: 72 18:36:49 -55.616582 0.0004 BFGS: 73 18:36:49 -55.616582 0.0004 BFGS: 74 18:36:49 -55.616583 0.0004 BFGS: 75 18:36:49 -55.616583 0.0004 BFGS: 76 18:36:49 -55.616583 0.0004 BFGS: 77 18:36:49 -55.616584 0.0004 BFGS: 78 18:36:49 -55.616584 0.0002 BFGS: 79 18:36:49 -55.616584 0.0001 BFGS: 80 18:36:49 -55.616584 0.0000 BFGS: 81 18:36:49 -55.616584 0.0000 BFGS: 82 18:36:49 -55.616584 0.0000 BFGS: 83 18:36:49 -55.616584 0.0000 Minimization converged after 83 steps. Maximum force component: 1.1593936784747277e-09 eV/Angstrom Maximum stress component: 1.99580200248741e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.13783581e-01 3.14455209e-02 1.51897788e-01] [6.86216419e-01 4.68554479e-01 6.51897788e-01] [1.86216419e-01 3.14455209e-02 3.48102212e-01] [3.13783581e-01 4.68554479e-01 8.48102212e-01] [1.86216419e-01 9.68554479e-01 8.48102212e-01] [3.13783581e-01 5.31445521e-01 3.48102212e-01] [8.13783581e-01 9.68554479e-01 6.51897788e-01] [6.86216419e-01 5.31445521e-01 1.51897788e-01] [6.02494479e-01 3.02747038e-01 3.89931273e-02] [8.97505521e-01 1.97252962e-01 5.38993127e-01] [3.97505521e-01 3.02747038e-01 4.61006873e-01] [1.02494479e-01 1.97252962e-01 9.61006873e-01] [3.97505521e-01 6.97252962e-01 9.61006873e-01] [1.02494479e-01 8.02747038e-01 4.61006873e-01] [6.02494479e-01 6.97252962e-01 5.38993127e-01] [8.97505521e-01 8.02747038e-01 3.89931273e-02] [8.87996878e-01 3.64529966e-01 9.35834863e-01] [6.12003122e-01 1.35470034e-01 4.35834863e-01] [1.12003122e-01 3.64529966e-01 5.64165137e-01] [3.87996878e-01 1.35470034e-01 6.41651368e-02] [1.12003122e-01 6.35470034e-01 6.41651368e-02] [3.87996878e-01 8.64529966e-01 5.64165137e-01] [8.87996878e-01 6.35470034e-01 4.35834863e-01] [6.12003122e-01 8.64529966e-01 9.35834863e-01] [0.00000000e+00 7.20555001e-01 2.50000000e-01] [5.00000000e-01 7.79444999e-01 7.50000000e-01] [4.76977220e-33 2.79444999e-01 7.50000000e-01] [5.00000000e-01 2.20555001e-01 2.50000000e-01] [2.15816197e-01 8.37627348e-02 4.92965626e-02] [2.84183803e-01 4.16237265e-01 5.49296563e-01] [7.84183803e-01 8.37627348e-02 4.50703437e-01] [7.15816197e-01 4.16237265e-01 9.50703437e-01] [7.84183803e-01 9.16237265e-01 9.50703437e-01] [7.15816197e-01 5.83762735e-01 4.50703437e-01] [2.15816197e-01 9.16237265e-01 5.49296563e-01] [2.84183803e-01 5.83762735e-01 4.92965626e-02]] cellpar = Cell([[8.71439715016727, -1.2784926615026974e-36, 0.0], [-2.008460761919248e-36, 10.550479760997028, 0.0], [0.0, 0.0, 4.909143393826934]]) forces = [[-6.74489145e-11 -9.16017080e-11 -2.86269131e-10] [ 6.74489145e-11 9.16017080e-11 -2.86269131e-10] [ 6.74489145e-11 -9.16017080e-11 2.86269131e-10] [-6.74489145e-11 9.16017080e-11 2.86269131e-10] [ 6.74489145e-11 9.16017080e-11 2.86269131e-10] [-6.74489145e-11 -9.16017080e-11 2.86269131e-10] [-6.74489145e-11 9.16017080e-11 -2.86269131e-10] [ 6.74489145e-11 -9.16017080e-11 -2.86269131e-10] [-1.84640834e-10 -2.93000550e-10 1.34654004e-10] [ 1.84640834e-10 2.93000550e-10 1.34654004e-10] [ 1.84640834e-10 -2.93000550e-10 -1.34654004e-10] [-1.84640834e-10 2.93000550e-10 -1.34654004e-10] [ 1.84640834e-10 2.93000550e-10 -1.34654004e-10] [-1.84640834e-10 -2.93000550e-10 -1.34654004e-10] [-1.84640834e-10 2.93000550e-10 1.34654004e-10] [ 1.84640834e-10 -2.93000550e-10 1.34654004e-10] [-4.50004294e-10 1.88630951e-10 -1.10965633e-11] [ 4.50004294e-10 -1.88630951e-10 -1.10965633e-11] [ 4.50004294e-10 1.88630951e-10 1.10965633e-11] [-4.50004294e-10 -1.88630951e-10 1.10965633e-11] [ 4.50004294e-10 -1.88630951e-10 1.10965633e-11] [-4.50004294e-10 1.88630951e-10 1.10965633e-11] [-4.50004294e-10 -1.88630951e-10 -1.10965633e-11] [ 4.50004294e-10 1.88630951e-10 -1.10965633e-11] [ 2.14826476e-31 1.15939368e-09 0.00000000e+00] [ 2.20710031e-46 -1.15939368e-09 1.21019728e-31] [-1.07413238e-31 -1.15939368e-09 6.05098641e-32] [-2.20710031e-46 1.15939368e-09 0.00000000e+00] [ 1.57899482e-10 -3.45357461e-10 -8.23284687e-11] [-1.57899482e-10 3.45357461e-10 -8.23284687e-11] [-1.57899482e-10 -3.45357461e-10 8.23284687e-11] [ 1.57899482e-10 3.45357461e-10 8.23284687e-11] [-1.57899482e-10 3.45357461e-10 8.23284687e-11] [ 1.57899482e-10 -3.45357461e-10 8.23284687e-11] [ 1.57899482e-10 3.45357461e-10 -8.23284687e-11] [-1.57899482e-10 -3.45357461e-10 -8.23284687e-11]] stress = [ 1.76202468e-11 1.46156377e-11 -1.99580200e-11 0.00000000e+00 0.00000000e+00 -1.07250886e-33] energy per atom = -1.5449051145812847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0