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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 21:47:28 -722.675929 0.3962 BFGS: 1 21:47:28 -722.747783 0.3498 BFGS: 2 21:47:28 -722.773355 0.3475 BFGS: 3 21:47:28 -722.822427 0.3128 BFGS: 4 21:47:28 -722.856250 0.2627 BFGS: 5 21:47:28 -722.878798 0.2345 BFGS: 6 21:47:28 -722.895500 0.2405 BFGS: 7 21:47:28 -722.920996 0.2487 BFGS: 8 21:47:28 -722.950617 0.2522 BFGS: 9 21:47:28 -722.973684 0.2480 BFGS: 10 21:47:28 -722.989995 0.2398 BFGS: 11 21:47:28 -723.004428 0.2308 BFGS: 12 21:47:28 -723.025622 0.2191 BFGS: 13 21:47:28 -723.046845 0.2105 BFGS: 14 21:47:28 -723.067299 0.2038 BFGS: 15 21:47:28 -723.086903 0.1976 BFGS: 16 21:47:28 -723.105849 0.1910 BFGS: 17 21:47:28 -723.124354 0.1835 BFGS: 18 21:47:28 -723.142580 0.1751 BFGS: 19 21:47:28 -723.160576 0.1723 BFGS: 20 21:47:28 -723.178287 0.1767 BFGS: 21 21:47:28 -723.195580 0.1762 BFGS: 22 21:47:28 -723.212265 0.1710 BFGS: 23 21:47:28 -723.228109 0.1616 BFGS: 24 21:47:29 -723.242849 0.1481 BFGS: 25 21:47:29 -723.256202 0.1308 BFGS: 26 21:47:29 -723.267885 0.1096 BFGS: 27 21:47:29 -723.277620 0.0844 BFGS: 28 21:47:29 -723.284921 0.0551 BFGS: 29 21:47:29 -723.289472 0.0482 BFGS: 30 21:47:29 -723.291155 0.0419 BFGS: 31 21:47:29 -723.292611 0.0338 BFGS: 32 21:47:29 -723.294763 0.0328 BFGS: 33 21:47:29 -723.295897 0.0294 BFGS: 34 21:47:29 -723.296437 0.0188 BFGS: 35 21:47:29 -723.296680 0.0178 BFGS: 36 21:47:29 -723.296804 0.0202 BFGS: 37 21:47:29 -723.296846 0.0213 BFGS: 38 21:47:29 -723.296870 0.0216 BFGS: 39 21:47:29 -723.296911 0.0214 BFGS: 40 21:47:29 -723.296998 0.0207 BFGS: 41 21:47:29 -723.297156 0.0189 BFGS: 42 21:47:29 -723.297361 0.0165 BFGS: 43 21:47:29 -723.297535 0.0148 BFGS: 44 21:47:29 -723.297642 0.0147 BFGS: 45 21:47:29 -723.297724 0.0156 BFGS: 46 21:47:29 -723.297827 0.0173 BFGS: 47 21:47:29 -723.297977 0.0195 BFGS: 48 21:47:29 -723.298222 0.0218 BFGS: 49 21:47:29 -723.298671 0.0269 BFGS: 50 21:47:29 -723.299484 0.0310 BFGS: 51 21:47:29 -723.300314 0.0312 BFGS: 52 21:47:29 -723.301176 0.0294 BFGS: 53 21:47:29 -723.302036 0.0264 BFGS: 54 21:47:29 -723.302850 0.0227 BFGS: 55 21:47:29 -723.303576 0.0184 BFGS: 56 21:47:29 -723.304174 0.0137 BFGS: 57 21:47:29 -723.304612 0.0087 BFGS: 58 21:47:29 -723.304858 0.0033 BFGS: 59 21:47:30 -723.304899 0.0004 BFGS: 60 21:47:30 -723.304900 0.0002 BFGS: 61 21:47:30 -723.304900 0.0000 BFGS: 62 21:47:30 -723.304900 0.0000 BFGS: 63 21:47:30 -723.304900 0.0000 BFGS: 64 21:47:30 -723.304900 0.0000 BFGS: 65 21:47:30 -723.304900 0.0000 BFGS: 66 21:47:30 -723.304900 0.0000 Minimization converged after 66 steps. Maximum force component: 5.441688048733774e-09 eV/Angstrom Maximum stress component: 6.973792139142824e-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 = [[2.58688409e-01 0.00000000e+00 0.00000000e+00] [7.99326367e-17 2.58688409e-01 1.00000000e+00] [7.41311591e-01 7.41311591e-01 1.00000000e+00] [9.25355076e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.92021742e-01 3.33333333e-01] [4.07978258e-01 7.46449242e-02 3.33333333e-01] [5.92021742e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.25355076e-01 6.66666667e-01] [7.46449242e-02 4.07978258e-01 6.66666667e-01] [7.41311591e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.41311591e-01 1.00000000e+00] [2.58688409e-01 2.58688409e-01 1.00000000e+00] [4.07978258e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.46449242e-02 3.33333333e-01] [9.25355076e-01 5.92021742e-01 3.33333333e-01] [7.46449242e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.07978258e-01 6.66666667e-01] [5.92021742e-01 9.25355076e-01 6.66666667e-01] [3.54961113e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 3.54961113e-01 5.00000000e-01] [6.45038887e-01 6.45038887e-01 5.00000000e-01] [2.16277796e-02 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.88294446e-01 8.33333333e-01] [3.11705554e-01 9.78372220e-01 8.33333333e-01] [6.88294446e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 2.16277796e-02 1.66666667e-01] [9.78372220e-01 3.11705554e-01 1.66666667e-01] [6.45038887e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 6.45038887e-01 5.00000000e-01] [3.54961113e-01 3.54961113e-01 5.00000000e-01] [3.11705554e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 9.78372220e-01 8.33333333e-01] [2.16277796e-02 6.88294446e-01 8.33333333e-01] [9.78372220e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 3.11705554e-01 1.66666667e-01] [6.88294446e-01 2.16277796e-02 1.66666667e-01] [7.86917171e-01 2.13082829e-01 4.65460731e-01] [7.86917171e-01 5.73834342e-01 4.65460731e-01] [4.26165658e-01 2.13082829e-01 4.65460731e-01] [2.13082829e-01 7.86917171e-01 5.34539269e-01] [5.73834342e-01 7.86917171e-01 5.34539269e-01] [2.13082829e-01 4.26165658e-01 5.34539269e-01] [4.53583837e-01 5.46416163e-01 7.98794064e-01] [4.53583837e-01 9.07167675e-01 7.98794064e-01] [9.28323251e-02 5.46416163e-01 7.98794064e-01] [8.79749496e-01 1.20250504e-01 8.67872603e-01] [2.40501008e-01 1.20250504e-01 8.67872603e-01] [8.79749496e-01 7.59498992e-01 8.67872603e-01] [1.20250504e-01 8.79749496e-01 1.32127397e-01] [1.20250504e-01 2.40501008e-01 1.32127397e-01] [7.59498992e-01 8.79749496e-01 1.32127397e-01] [5.46416163e-01 4.53583837e-01 2.01205936e-01] [9.07167675e-01 4.53583837e-01 2.01205936e-01] [5.46416163e-01 9.28323251e-02 2.01205936e-01] [9.01536017e-01 9.84639830e-02 1.22900164e-01] [9.01536017e-01 8.03072034e-01 1.22900164e-01] [1.96927966e-01 9.84639830e-02 1.22900164e-01] [9.84639830e-02 9.01536017e-01 8.77099836e-01] [8.03072034e-01 9.01536017e-01 8.77099836e-01] [9.84639830e-02 1.96927966e-01 8.77099836e-01] [5.68202684e-01 4.31797316e-01 4.56233497e-01] [5.68202684e-01 1.36405367e-01 4.56233497e-01] [8.63594633e-01 4.31797316e-01 4.56233497e-01] [7.65130650e-01 2.34869350e-01 2.10433170e-01] [4.69738701e-01 2.34869350e-01 2.10433170e-01] [7.65130650e-01 5.30261299e-01 2.10433170e-01] [2.34869350e-01 7.65130650e-01 7.89566830e-01] [2.34869350e-01 4.69738701e-01 7.89566830e-01] [5.30261299e-01 7.65130650e-01 7.89566830e-01] [4.31797316e-01 5.68202684e-01 5.43766503e-01] [1.36405367e-01 5.68202684e-01 5.43766503e-01] [4.31797316e-01 8.63594633e-01 5.43766503e-01] [6.66454465e-01 5.60144598e-01 4.38432758e-01] [4.39855402e-01 1.06309867e-01 4.38432758e-01] [8.93690133e-01 3.33545535e-01 4.38432758e-01] [5.60144598e-01 6.66454465e-01 5.61567242e-01] [1.06309867e-01 4.39855402e-01 5.61567242e-01] [3.33545535e-01 8.93690133e-01 5.61567242e-01] [3.33121132e-01 8.93477931e-01 7.71766091e-01] [1.06522069e-01 4.39643201e-01 7.71766091e-01] [5.60356799e-01 6.66878868e-01 7.71766091e-01] [2.26811264e-01 9.99787798e-01 8.94900576e-01] [7.72976534e-01 7.73188736e-01 8.94900576e-01] [2.12201653e-04 2.27023466e-01 8.94900576e-01] [9.99787798e-01 2.26811264e-01 1.05099424e-01] [7.73188736e-01 7.72976534e-01 1.05099424e-01] [2.27023466e-01 2.12201652e-04 1.05099424e-01] [8.93477931e-01 3.33121132e-01 2.28233909e-01] [4.39643201e-01 1.06522069e-01 2.28233909e-01] [6.66878868e-01 5.60356799e-01 2.28233909e-01] [3.33545535e-01 4.39855402e-01 5.61567242e-01] [5.60144598e-01 8.93690133e-01 5.61567242e-01] [1.06309867e-01 6.66454465e-01 5.61567242e-01] [4.39855402e-01 3.33545535e-01 4.38432758e-01] [8.93690133e-01 5.60144598e-01 4.38432758e-01] [6.66454465e-01 1.06309867e-01 4.38432758e-01] [2.12201653e-04 7.73188736e-01 8.94900576e-01] [2.26811264e-01 2.27023466e-01 8.94900576e-01] [7.72976534e-01 9.99787798e-01 8.94900576e-01] [1.06522069e-01 6.66878868e-01 7.71766091e-01] [5.60356799e-01 8.93477931e-01 7.71766091e-01] [3.33121132e-01 4.39643201e-01 7.71766091e-01] [6.66878868e-01 1.06522069e-01 2.28233909e-01] [8.93477931e-01 5.60356799e-01 2.28233909e-01] [4.39643201e-01 3.33121132e-01 2.28233909e-01] [7.73188736e-01 2.12201652e-04 1.05099424e-01] [2.27023466e-01 2.26811264e-01 1.05099424e-01] [9.99787798e-01 7.72976534e-01 1.05099424e-01]] cellpar = Cell([[13.889483317985581, 3.229993955190931e-18, 4.61620570695099e-18], [-6.94474165899279, 12.028645398815687, -1.423471153735321e-17], [5.17227493332797e-18, 2.2520515972816233e-15, 14.999748301232053]]) forces = [[ 5.44168805e-09 1.26546244e-27 1.80658698e-27] [-2.72084402e-09 4.71264009e-09 -5.57825795e-27] [-2.72084402e-09 -4.71264009e-09 3.77068492e-27] [ 5.44168805e-09 1.26546244e-27 1.80987384e-27] [-2.72084402e-09 4.71264009e-09 -5.58220219e-27] [-2.72084402e-09 -4.71264009e-09 3.76575462e-27] [ 5.44168805e-09 1.26546244e-27 1.80724435e-27] [-2.72084402e-09 4.71264009e-09 -5.57825795e-27] [-2.72084402e-09 -4.71264009e-09 3.77101360e-27] [-5.44168805e-09 -1.26549539e-27 -1.80461486e-27] [ 2.72084402e-09 -4.71264009e-09 5.57431372e-27] [ 2.72084402e-09 4.71264009e-09 -3.76378250e-27] [-5.44168805e-09 -1.26493528e-27 -1.80592961e-27] [ 2.72084402e-09 -4.71264009e-09 5.58088745e-27] [ 2.72084402e-09 4.71264009e-09 -3.76838411e-27] [-5.44168805e-09 -1.26546244e-27 -1.80461486e-27] [ 2.72084402e-09 -4.71264009e-09 5.57431372e-27] [ 2.72084402e-09 4.71264009e-09 -3.76443987e-27] [-2.52295211e-10 -5.86711534e-29 -9.04246966e-29] [ 1.26147606e-10 -2.18494062e-10 2.59880848e-28] [ 1.26147606e-10 2.18494062e-10 -1.80631493e-28] [-2.52295211e-10 -6.28884548e-29 -7.51202301e-29] [ 1.26147606e-10 -2.18494062e-10 2.60538221e-28] [ 1.26147606e-10 2.18494062e-10 -1.71428270e-28] [-2.52295211e-10 -6.07798041e-29 -9.07533831e-29] [ 1.26147606e-10 -2.18494062e-10 2.58566102e-28] [ 1.26147606e-10 2.18494062e-10 -1.82274926e-28] [ 2.52295211e-10 4.81279000e-29 8.02354142e-29] [-1.26147606e-10 2.18494062e-10 -2.69084070e-28] [-1.26147606e-10 -2.18494062e-10 1.81946239e-28] [ 2.52295211e-10 5.86711534e-29 7.99067277e-29] [-1.26147606e-10 2.18494062e-10 -2.57497870e-28] [-1.26147606e-10 -2.18494062e-10 1.84575731e-28] [ 2.52295211e-10 5.02365507e-29 8.12214738e-29] [-1.26147606e-10 2.18494062e-10 -2.68950542e-28] [-1.26147606e-10 -2.18494062e-10 1.80467150e-28] [-1.05721115e-09 6.10381143e-10 3.25642180e-09] [-2.30651527e-25 -1.22076229e-09 3.25642180e-09] [ 1.05721115e-09 6.10381143e-10 3.25642180e-09] [ 1.05721115e-09 -6.10381143e-10 -3.25642180e-09] [-1.05721115e-09 -6.10381143e-10 -3.25642180e-09] [ 1.13615056e-25 1.22076229e-09 -3.25642180e-09] [-1.05721115e-09 6.10381143e-10 3.25642180e-09] [-1.13615056e-25 -1.22076229e-09 3.25642180e-09] [ 1.05721115e-09 6.10381143e-10 3.25642180e-09] [ 1.05721115e-09 -6.10381143e-10 -3.25642180e-09] [-1.05721115e-09 -6.10381143e-10 -3.25642180e-09] [ 3.20410209e-25 1.22076229e-09 -3.25642180e-09] [-1.05721115e-09 6.10381143e-10 3.25642180e-09] [-3.96529997e-25 -1.22076229e-09 3.25642180e-09] [ 1.05721115e-09 6.10381143e-10 3.25642180e-09] [ 1.05721115e-09 -6.10381143e-10 -3.25642180e-09] [-1.05721115e-09 -6.10381143e-10 -3.25642180e-09] [ 2.03373738e-25 1.22076229e-09 -3.25642180e-09] [ 3.48290784e-09 -2.01085778e-09 4.48024143e-09] [ 8.66064837e-25 4.02171555e-09 4.48024143e-09] [-3.48290784e-09 -2.01085778e-09 4.48024143e-09] [-3.48290784e-09 2.01085778e-09 -4.48024143e-09] [ 3.48290784e-09 2.01085778e-09 -4.48024143e-09] [ 6.24629656e-25 -4.02171555e-09 -4.48024143e-09] [ 3.48290784e-09 -2.01085778e-09 4.48024143e-09] [-2.65594927e-25 4.02171555e-09 4.48024143e-09] [-3.48290784e-09 -2.01085778e-09 4.48024143e-09] [-3.48290784e-09 2.01085778e-09 -4.48024143e-09] [ 3.48290784e-09 2.01085778e-09 -4.48024143e-09] [-1.47995379e-25 -4.02171555e-09 -4.48024143e-09] [ 3.48290784e-09 -2.01085778e-09 4.48024143e-09] [ 2.02550957e-25 4.02171555e-09 4.48024143e-09] [-3.48290784e-09 -2.01085778e-09 4.48024143e-09] [-3.48290784e-09 2.01085778e-09 -4.48024143e-09] [ 3.48290784e-09 2.01085778e-09 -4.48024143e-09] [-1.47995379e-25 -4.02171555e-09 -4.48024143e-09] [-1.98037939e-09 -1.52924464e-09 -2.94754689e-09] [ 2.31455440e-09 -9.50436538e-10 -2.94754689e-09] [-3.34175014e-10 2.47968118e-09 -2.94754689e-09] [-3.34175014e-10 -2.47968118e-09 2.94754689e-09] [-1.98037939e-09 1.52924464e-09 2.94754689e-09] [ 2.31455440e-09 9.50436538e-10 2.94754689e-09] [-1.98037939e-09 -1.52924464e-09 -2.94754689e-09] [ 2.31455440e-09 -9.50436538e-10 -2.94754689e-09] [-3.34175014e-10 2.47968118e-09 -2.94754689e-09] [-3.34175014e-10 -2.47968118e-09 2.94754689e-09] [-1.98037939e-09 1.52924464e-09 2.94754689e-09] [ 2.31455440e-09 9.50436538e-10 2.94754689e-09] [-1.98037939e-09 -1.52924464e-09 -2.94754689e-09] [ 2.31455440e-09 -9.50436538e-10 -2.94754689e-09] [-3.34175014e-10 2.47968118e-09 -2.94754689e-09] [-3.34175014e-10 -2.47968118e-09 2.94754689e-09] [-1.98037939e-09 1.52924464e-09 2.94754689e-09] [ 2.31455440e-09 9.50436538e-10 2.94754689e-09] [ 1.98037939e-09 1.52924464e-09 2.94754689e-09] [-2.31455440e-09 9.50436538e-10 2.94754689e-09] [ 3.34175014e-10 -2.47968118e-09 2.94754689e-09] [ 3.34175014e-10 2.47968118e-09 -2.94754689e-09] [ 1.98037939e-09 -1.52924464e-09 -2.94754689e-09] [-2.31455440e-09 -9.50436538e-10 -2.94754689e-09] [ 1.98037939e-09 1.52924464e-09 2.94754689e-09] [-2.31455440e-09 9.50436538e-10 2.94754689e-09] [ 3.34175014e-10 -2.47968118e-09 2.94754689e-09] [ 3.34175014e-10 2.47968118e-09 -2.94754689e-09] [ 1.98037939e-09 -1.52924464e-09 -2.94754689e-09] [-2.31455440e-09 -9.50436538e-10 -2.94754689e-09] [ 1.98037939e-09 1.52924464e-09 2.94754689e-09] [-2.31455440e-09 9.50436538e-10 2.94754689e-09] [ 3.34175014e-10 -2.47968118e-09 2.94754689e-09] [ 3.34175014e-10 2.47968118e-09 -2.94754689e-09] [ 1.98037939e-09 -1.52924464e-09 -2.94754689e-09] [-2.31455440e-09 -9.50436538e-10 -2.94754689e-09]] stress = [-6.30422740e-11 -6.30422740e-11 -6.97379214e-11 -1.07135744e-26 -6.92123387e-27 2.81728683e-26] energy per atom = -6.697267591436388 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0