element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.70749', '1.090689', '0.26315745', '0.85227209', '0.25057069', '0.89011196', '0.02226603', '0.31868613', '0.1043425', '0.33288518', '0.8755116'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.26315745 0. 0. ] [0.35227209 0. 0.5 ] [0.78681958 0.21318042 0.46375111] [0.9011933 0.0988067 0.12107273] [0.66676274 0.56206816 0.43757976]] spacegroup = 166 cell = [[13.7075, 0, 0], [-6.85375, 11.871043222375, 0], [0, 0, 14.9506]] ========================================= Step Time Energy fmax BFGS: 0 20:47:41 -819.168556 1.3410 BFGS: 1 20:47:41 -820.442492 0.7996 BFGS: 2 20:47:41 -821.000010 0.3546 BFGS: 3 20:47:41 -821.067879 0.1576 BFGS: 4 20:47:41 -821.080354 0.1066 BFGS: 5 20:47:41 -821.084478 0.1027 BFGS: 6 20:47:41 -821.090261 0.0983 BFGS: 7 20:47:41 -821.092405 0.1019 BFGS: 8 20:47:41 -821.094015 0.1045 BFGS: 9 20:47:41 -821.096196 0.1064 BFGS: 10 20:47:41 -821.100544 0.1075 BFGS: 11 20:47:41 -821.106879 0.1061 BFGS: 12 20:47:41 -821.113348 0.1012 BFGS: 13 20:47:41 -821.117325 0.0952 BFGS: 14 20:47:41 -821.119508 0.0903 BFGS: 15 20:47:41 -821.121151 0.0856 BFGS: 16 20:47:41 -821.122532 0.0805 BFGS: 17 20:47:41 -821.123588 0.0749 BFGS: 18 20:47:41 -821.124393 0.0692 BFGS: 19 20:47:41 -821.125219 0.0623 BFGS: 20 20:47:41 -821.126338 0.0524 BFGS: 21 20:47:41 -821.127887 0.0388 BFGS: 22 20:47:41 -821.129662 0.0368 BFGS: 23 20:47:41 -821.131014 0.0278 BFGS: 24 20:47:41 -821.131623 0.0170 BFGS: 25 20:47:41 -821.131867 0.0162 BFGS: 26 20:47:41 -821.132114 0.0186 BFGS: 27 20:47:41 -821.132599 0.0254 BFGS: 28 20:47:41 -821.133453 0.0308 BFGS: 29 20:47:41 -821.134526 0.0329 BFGS: 30 20:47:42 -821.135200 0.0274 BFGS: 31 20:47:42 -821.135389 0.0256 BFGS: 32 20:47:42 -821.135446 0.0242 BFGS: 33 20:47:42 -821.135528 0.0225 BFGS: 34 20:47:42 -821.135746 0.0197 BFGS: 35 20:47:42 -821.136288 0.0316 BFGS: 36 20:47:42 -821.137606 0.0518 BFGS: 37 20:47:42 -821.139109 0.0621 BFGS: 38 20:47:42 -821.140649 0.0660 BFGS: 39 20:47:42 -821.142210 0.0662 BFGS: 40 20:47:42 -821.143749 0.0638 BFGS: 41 20:47:42 -821.145224 0.0597 BFGS: 42 20:47:42 -821.146596 0.0544 BFGS: 43 20:47:42 -821.147836 0.0481 BFGS: 44 20:47:42 -821.148921 0.0413 BFGS: 45 20:47:42 -821.149835 0.0341 BFGS: 46 20:47:42 -821.150568 0.0265 BFGS: 47 20:47:42 -821.151113 0.0188 BFGS: 48 20:47:42 -821.151466 0.0108 BFGS: 49 20:47:42 -821.151625 0.0028 BFGS: 50 20:47:42 -821.151634 0.0002 BFGS: 51 20:47:42 -821.151634 0.0001 BFGS: 52 20:47:42 -821.151634 0.0000 BFGS: 53 20:47:42 -821.151634 0.0000 BFGS: 54 20:47:42 -821.151634 0.0000 BFGS: 55 20:47:42 -821.151634 0.0000 BFGS: 56 20:47:42 -821.151634 0.0000 Minimization converged after 56 steps. Maximum force component: 3.2894476654738255e-09 eV/Angstrom Maximum stress component: 6.547739357548258e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.56514332e-01 0.00000000e+00 2.02094222e-32] [1.00000000e+00 2.56514332e-01 1.00000000e+00] [7.43485668e-01 7.43485668e-01 1.00000000e+00] [9.23180999e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.89847665e-01 3.33333333e-01] [4.10152335e-01 7.68190012e-02 3.33333333e-01] [5.89847665e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.23180999e-01 6.66666667e-01] [7.68190012e-02 4.10152335e-01 6.66666667e-01] [7.43485668e-01 0.00000000e+00 1.17714676e-32] [1.00000000e+00 7.43485668e-01 1.00000000e+00] [2.56514332e-01 2.56514332e-01 1.00000000e+00] [4.10152335e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.68190012e-02 3.33333333e-01] [9.23180999e-01 5.89847665e-01 3.33333333e-01] [7.68190012e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.10152335e-01 6.66666667e-01] [5.89847665e-01 9.23180999e-01 6.66666667e-01] [3.55762060e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 3.55762060e-01 5.00000000e-01] [6.44237940e-01 6.44237940e-01 5.00000000e-01] [2.24287265e-02 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.89095393e-01 8.33333333e-01] [3.10904607e-01 9.77571274e-01 8.33333333e-01] [6.89095393e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 2.24287265e-02 1.66666667e-01] [9.77571274e-01 3.10904607e-01 1.66666667e-01] [6.44237940e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 6.44237940e-01 5.00000000e-01] [3.55762060e-01 3.55762060e-01 5.00000000e-01] [3.10904607e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 9.77571274e-01 8.33333333e-01] [2.24287265e-02 6.89095393e-01 8.33333333e-01] [9.77571274e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 3.10904607e-01 1.66666667e-01] [6.89095393e-01 2.24287265e-02 1.66666667e-01] [7.86422870e-01 2.13577130e-01 4.64422452e-01] [7.86422870e-01 5.72845740e-01 4.64422452e-01] [4.27154260e-01 2.13577130e-01 4.64422452e-01] [2.13577130e-01 7.86422870e-01 5.35577548e-01] [5.72845740e-01 7.86422870e-01 5.35577548e-01] [2.13577130e-01 4.27154260e-01 5.35577548e-01] [4.53089536e-01 5.46910464e-01 7.97755785e-01] [4.53089536e-01 9.06179073e-01 7.97755785e-01] [9.38209270e-02 5.46910464e-01 7.97755785e-01] [8.80243797e-01 1.19756203e-01 8.68910882e-01] [2.39512406e-01 1.19756203e-01 8.68910882e-01] [8.80243797e-01 7.60487594e-01 8.68910882e-01] [1.19756203e-01 8.80243797e-01 1.31089118e-01] [1.19756203e-01 2.39512406e-01 1.31089118e-01] [7.60487594e-01 8.80243797e-01 1.31089118e-01] [5.46910464e-01 4.53089536e-01 2.02244215e-01] [9.06179073e-01 4.53089536e-01 2.02244215e-01] [5.46910464e-01 9.38209270e-02 2.02244215e-01] [9.00375257e-01 9.96247434e-02 1.22210228e-01] [9.00375257e-01 8.00750513e-01 1.22210228e-01] [1.99249487e-01 9.96247434e-02 1.22210228e-01] [9.96247434e-02 9.00375257e-01 8.77789772e-01] [8.00750513e-01 9.00375257e-01 8.77789772e-01] [9.96247434e-02 1.99249487e-01 8.77789772e-01] [5.67041923e-01 4.32958077e-01 4.55543561e-01] [5.67041923e-01 1.34083847e-01 4.55543561e-01] [8.65916153e-01 4.32958077e-01 4.55543561e-01] [7.66291410e-01 2.33708590e-01 2.11123105e-01] [4.67417180e-01 2.33708590e-01 2.11123105e-01] [7.66291410e-01 5.32582820e-01 2.11123105e-01] [2.33708590e-01 7.66291410e-01 7.88876895e-01] [2.33708590e-01 4.67417180e-01 7.88876895e-01] [5.32582820e-01 7.66291410e-01 7.88876895e-01] [4.32958077e-01 5.67041923e-01 5.44456439e-01] [1.34083847e-01 5.67041923e-01 5.44456439e-01] [4.32958077e-01 8.65916153e-01 5.44456439e-01] [6.66951698e-01 5.60758086e-01 4.39136223e-01] [4.39241914e-01 1.06193612e-01 4.39136223e-01] [8.93806388e-01 3.33048302e-01 4.39136223e-01] [5.60758086e-01 6.66951698e-01 5.60863777e-01] [1.06193612e-01 4.39241914e-01 5.60863777e-01] [3.33048302e-01 8.93806388e-01 5.60863777e-01] [3.33618365e-01 8.94091419e-01 7.72469557e-01] [1.05908581e-01 4.39526946e-01 7.72469557e-01] [5.60473054e-01 6.66381635e-01 7.72469557e-01] [2.27424753e-01 2.85031480e-04 8.94197110e-01] [7.72860279e-01 7.72575247e-01 8.94197110e-01] [9.99714969e-01 2.27139721e-01 8.94197110e-01] [2.85031480e-04 2.27424753e-01 1.05802890e-01] [7.72575247e-01 7.72860279e-01 1.05802890e-01] [2.27139721e-01 9.99714969e-01 1.05802890e-01] [8.94091419e-01 3.33618365e-01 2.27530443e-01] [4.39526946e-01 1.05908581e-01 2.27530443e-01] [6.66381635e-01 5.60473054e-01 2.27530443e-01] [3.33048302e-01 4.39241914e-01 5.60863777e-01] [5.60758086e-01 8.93806388e-01 5.60863777e-01] [1.06193612e-01 6.66951698e-01 5.60863777e-01] [4.39241914e-01 3.33048302e-01 4.39136223e-01] [8.93806388e-01 5.60758086e-01 4.39136223e-01] [6.66951698e-01 1.06193612e-01 4.39136223e-01] [9.99714969e-01 7.72575247e-01 8.94197110e-01] [2.27424753e-01 2.27139721e-01 8.94197110e-01] [7.72860279e-01 2.85031480e-04 8.94197110e-01] [1.05908581e-01 6.66381635e-01 7.72469557e-01] [5.60473054e-01 8.94091419e-01 7.72469557e-01] [3.33618365e-01 4.39526946e-01 7.72469557e-01] [6.66381635e-01 1.05908581e-01 2.27530443e-01] [8.94091419e-01 5.60473054e-01 2.27530443e-01] [4.39526946e-01 3.33618365e-01 2.27530443e-01] [7.72575247e-01 9.99714969e-01 1.05802890e-01] [2.27139721e-01 2.27424753e-01 1.05802890e-01] [2.85031480e-04 7.72860279e-01 1.05802890e-01]] cellpar = Cell([[13.719859493651763, -6.95195319395092e-18, -1.4920266467757595e-17], [-6.85992974682588, 11.881746857855537, -3.147404412499932e-17], [-1.6315231016683884e-17, 2.190096922133437e-15, 14.790345040291148]]) forces = [[-1.88902358e-10 9.51974823e-29 2.08022986e-28] [ 9.44511791e-11 -1.63594241e-10 4.33675559e-28] [ 9.44511791e-11 1.63594241e-10 -6.36188881e-28] [-1.88902358e-10 9.44163952e-29 2.06078399e-28] [ 9.44511791e-11 -1.63594241e-10 4.31730971e-28] [ 9.44511791e-11 1.63594241e-10 -6.32947901e-28] [-1.88902358e-10 9.59785695e-29 2.07698888e-28] [ 9.44511791e-11 -1.63594241e-10 4.33270436e-28] [ 9.44511791e-11 1.63594241e-10 -6.37485272e-28] [ 1.88902358e-10 -9.70200190e-29 -2.11912161e-28] [-9.44511791e-11 1.63594241e-10 -4.36916538e-28] [-9.44511791e-11 -1.63594241e-10 6.41374447e-28] [ 1.88902358e-10 -9.28542209e-29 -2.07212741e-28] [-9.44511791e-11 1.63594241e-10 -4.29624335e-28] [-9.44511791e-11 -1.63594241e-10 6.34244293e-28] [ 1.88902358e-10 -9.62389318e-29 -2.07050693e-28] [-9.44511791e-11 1.63594241e-10 -4.35782195e-28] [-9.44511791e-11 -1.63594241e-10 6.40726251e-28] [-2.16112750e-09 1.09922492e-27 2.34924115e-27] [ 1.08056375e-09 -1.87159132e-09 4.95773461e-27] [ 1.08056375e-09 1.87159132e-09 -7.31021674e-27] [-2.16112750e-09 1.09714202e-27 2.35410261e-27] [ 1.08056375e-09 -1.87159132e-09 4.95935510e-27] [ 1.08056375e-09 1.87159132e-09 -7.30729986e-27] [-2.16112750e-09 1.08985187e-27 2.34956524e-27] [ 1.08056375e-09 -1.87159132e-09 4.95903100e-27] [ 1.08056375e-09 1.87159132e-09 -7.31361976e-27] [ 2.16112750e-09 -1.09089332e-27 -2.35345442e-27] [-1.08056375e-09 1.87159132e-09 -4.96421657e-27] [-1.08056375e-09 -1.87159132e-09 7.30600346e-27] [ 2.16112750e-09 -1.09089332e-27 -2.34956524e-27] [-1.08056375e-09 1.87159132e-09 -4.95579002e-27] [-1.08056375e-09 -1.87159132e-09 7.30956854e-27] [ 2.16112750e-09 -1.08776897e-27 -2.35345442e-27] [-1.08056375e-09 1.87159132e-09 -4.96097559e-27] [-1.08056375e-09 -1.87159132e-09 7.30535527e-27] [ 1.82771426e-09 -1.05523132e-09 2.61281158e-09] [ 2.44381146e-25 2.11046264e-09 2.61281158e-09] [-1.82771426e-09 -1.05523132e-09 2.61281158e-09] [-1.82771426e-09 1.05523132e-09 -2.61281158e-09] [ 1.82771426e-09 1.05523132e-09 -2.61281158e-09] [ 1.39739035e-25 -2.11046264e-09 -2.61281158e-09] [ 1.82771426e-09 -1.05523132e-09 2.61281158e-09] [ 6.70561178e-26 2.11046264e-09 2.61281158e-09] [-1.82771426e-09 -1.05523132e-09 2.61281158e-09] [-1.82771426e-09 1.05523132e-09 -2.61281158e-09] [ 1.82771426e-09 1.05523132e-09 -2.61281158e-09] [-4.21706173e-25 -2.11046264e-09 -2.61281158e-09] [ 1.82771426e-09 -1.05523132e-09 2.61281158e-09] [-1.39739035e-25 2.11046264e-09 2.61281158e-09] [-1.82771426e-09 -1.05523132e-09 2.61281158e-09] [-1.82771426e-09 1.05523132e-09 -2.61281158e-09] [ 1.82771426e-09 1.05523132e-09 -2.61281158e-09] [-6.70561178e-26 -2.11046264e-09 -2.61281158e-09] [-9.66294644e-10 5.57890473e-10 -1.68688094e-09] [-8.67402248e-26 -1.11578095e-09 -1.68688094e-09] [ 9.66294644e-10 5.57890473e-10 -1.68688094e-09] [ 9.66294644e-10 -5.57890473e-10 1.68688094e-09] [-9.66294644e-10 -5.57890473e-10 1.68688094e-09] [ 8.67402248e-26 1.11578095e-09 1.68688094e-09] [-9.66294644e-10 5.57890473e-10 -1.68688094e-09] [-8.67402248e-26 -1.11578095e-09 -1.68688094e-09] [ 9.66294644e-10 5.57890473e-10 -1.68688094e-09] [ 9.66294644e-10 -5.57890473e-10 1.68688094e-09] [-9.66294644e-10 -5.57890473e-10 1.68688094e-09] [ 8.67402248e-26 1.11578095e-09 1.68688094e-09] [-9.66294644e-10 5.57890473e-10 -1.68688094e-09] [-1.75402739e-25 -1.11578095e-09 -1.68688094e-09] [ 9.66294644e-10 5.57890473e-10 -1.68688094e-09] [ 9.66294644e-10 -5.57890473e-10 1.68688094e-09] [-9.66294644e-10 -5.57890473e-10 1.68688094e-09] [ 1.75402739e-25 1.11578095e-09 1.68688094e-09] [-9.89365880e-10 -3.22711633e-09 4.79697924e-10] [ 3.28944767e-09 7.56742180e-10 4.79697924e-10] [-2.30008178e-09 2.47037415e-09 4.79697924e-10] [-2.30008178e-09 -2.47037415e-09 -4.79697924e-10] [-9.89365880e-10 3.22711633e-09 -4.79697924e-10] [ 3.28944767e-09 -7.56742180e-10 -4.79697924e-10] [-9.89365880e-10 -3.22711633e-09 4.79697924e-10] [ 3.28944767e-09 7.56742180e-10 4.79697924e-10] [-2.30008178e-09 2.47037415e-09 4.79697924e-10] [-2.30008178e-09 -2.47037415e-09 -4.79697924e-10] [-9.89365880e-10 3.22711633e-09 -4.79697924e-10] [ 3.28944767e-09 -7.56742180e-10 -4.79697924e-10] [-9.89365880e-10 -3.22711633e-09 4.79697924e-10] [ 3.28944767e-09 7.56742180e-10 4.79697924e-10] [-2.30008178e-09 2.47037415e-09 4.79697924e-10] [-2.30008178e-09 -2.47037415e-09 -4.79697924e-10] [-9.89365880e-10 3.22711633e-09 -4.79697924e-10] [ 3.28944767e-09 -7.56742180e-10 -4.79697924e-10] [ 9.89365880e-10 3.22711633e-09 -4.79697924e-10] [-3.28944767e-09 -7.56742180e-10 -4.79697924e-10] [ 2.30008178e-09 -2.47037415e-09 -4.79697924e-10] [ 2.30008178e-09 2.47037415e-09 4.79697924e-10] [ 9.89365880e-10 -3.22711633e-09 4.79697924e-10] [-3.28944767e-09 7.56742180e-10 4.79697924e-10] [ 9.89365880e-10 3.22711633e-09 -4.79697924e-10] [-3.28944767e-09 -7.56742180e-10 -4.79697924e-10] [ 2.30008178e-09 -2.47037415e-09 -4.79697924e-10] [ 2.30008178e-09 2.47037415e-09 4.79697924e-10] [ 9.89365880e-10 -3.22711633e-09 4.79697924e-10] [-3.28944767e-09 7.56742180e-10 4.79697924e-10] [ 9.89365880e-10 3.22711633e-09 -4.79697924e-10] [-3.28944767e-09 -7.56742180e-10 -4.79697924e-10] [ 2.30008178e-09 -2.47037415e-09 -4.79697924e-10] [ 2.30008178e-09 2.47037415e-09 4.79697924e-10] [ 9.89365880e-10 -3.22711633e-09 4.79697924e-10] [-3.28944767e-09 7.56742180e-10 4.79697924e-10]] stress = [ 6.54773936e-11 6.54773936e-11 -2.70870727e-11 -1.75160189e-26 -2.63554112e-27 -1.51680805e-26] energy per atom = -7.603255871478125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0