element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_82_2g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8464', '0.57415446', '0.7098581', '0.73062541', '0.53483226', '0.50330805', '0.79536838', '0.17467696', '0.17694735', '0.32452774', '0.76675232'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.7098581 0.23062541 0.28483226] [0.50330805 0.29536838 0.92467696] [0.67694735 0.32452774 0.01675232]] spacegroup = 82 cell = [[8.8464, 0, 0], [0, 8.8464, 0], [0, 0, 5.0792]] ========================================= Step Time Energy fmax BFGS: 0 16:10:07 -37.270994 0.235254 BFGS: 1 16:10:07 -37.279176 0.204359 BFGS: 2 16:10:08 -37.308222 0.172126 BFGS: 3 16:10:08 -37.310257 0.170575 BFGS: 4 16:10:08 -37.327188 0.159951 BFGS: 5 16:10:08 -37.332259 0.158274 BFGS: 6 16:10:08 -37.338915 0.156852 BFGS: 7 16:10:08 -37.350219 0.214180 BFGS: 8 16:10:08 -37.362408 0.237737 BFGS: 9 16:10:08 -37.375442 0.238031 BFGS: 10 16:10:08 -37.388635 0.222409 BFGS: 11 16:10:08 -37.401204 0.195924 BFGS: 12 16:10:08 -37.412561 0.162059 BFGS: 13 16:10:08 -37.422322 0.123447 BFGS: 14 16:10:08 -37.430360 0.120389 BFGS: 15 16:10:09 -37.436651 0.118966 BFGS: 16 16:10:09 -37.441400 0.108015 BFGS: 17 16:10:09 -37.445019 0.080098 BFGS: 18 16:10:09 -37.447246 0.055169 BFGS: 19 16:10:09 -37.449615 0.035210 BFGS: 20 16:10:09 -37.450117 0.026410 BFGS: 21 16:10:09 -37.450260 0.029514 BFGS: 22 16:10:09 -37.450375 0.031006 BFGS: 23 16:10:09 -37.450568 0.031793 BFGS: 24 16:10:09 -37.450821 0.031124 BFGS: 25 16:10:09 -37.451239 0.035503 BFGS: 26 16:10:09 -37.451973 0.046519 BFGS: 27 16:10:09 -37.453245 0.055987 BFGS: 28 16:10:09 -37.454908 0.051502 BFGS: 29 16:10:09 -37.456260 0.041245 BFGS: 30 16:10:09 -37.457108 0.036920 BFGS: 31 16:10:09 -37.457826 0.038323 BFGS: 32 16:10:09 -37.458757 0.042071 BFGS: 33 16:10:09 -37.460000 0.041283 BFGS: 34 16:10:09 -37.460973 0.027382 BFGS: 35 16:10:10 -37.461366 0.018651 BFGS: 36 16:10:10 -37.461488 0.016897 BFGS: 37 16:10:10 -37.461598 0.014997 BFGS: 38 16:10:10 -37.461793 0.015689 BFGS: 39 16:10:10 -37.462027 0.014856 BFGS: 40 16:10:10 -37.462203 0.015168 BFGS: 41 16:10:10 -37.462277 0.016747 BFGS: 42 16:10:10 -37.462320 0.017183 BFGS: 43 16:10:10 -37.462392 0.017634 BFGS: 44 16:10:10 -37.462551 0.018621 BFGS: 45 16:10:10 -37.462888 0.020914 BFGS: 46 16:10:10 -37.463435 0.025959 BFGS: 47 16:10:10 -37.463956 0.027137 BFGS: 48 16:10:10 -37.464413 0.026330 BFGS: 49 16:10:10 -37.464678 0.025344 BFGS: 50 16:10:10 -37.465097 0.024749 BFGS: 51 16:10:10 -37.465861 0.026894 BFGS: 52 16:10:10 -37.466945 0.027937 BFGS: 53 16:10:10 -37.467731 0.017826 BFGS: 54 16:10:11 -37.468026 0.006944 BFGS: 55 16:10:11 -37.468057 0.002979 BFGS: 56 16:10:11 -37.468059 0.001755 BFGS: 57 16:10:11 -37.468061 0.000780 BFGS: 58 16:10:11 -37.468061 0.000207 BFGS: 59 16:10:11 -37.468061 0.000089 BFGS: 60 16:10:11 -37.468061 0.000020 BFGS: 61 16:10:11 -37.468061 0.000004 BFGS: 62 16:10:11 -37.468061 0.000001 BFGS: 63 16:10:11 -37.468061 0.000000 BFGS: 64 16:10:11 -37.468061 0.000000 BFGS: 65 16:10:12 -37.468061 0.000000 Minimization converged after 65 steps. Maximum force component: 3.12067941626859e-09 eV/Angstrom Maximum stress component: 2.1527090447873847e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.69971391 0.2372026 0.3172137 ] [0.30028609 0.7627974 0.3172137 ] [0.2372026 0.30028609 0.6827863 ] [0.7627974 0.69971391 0.6827863 ] [0.19971391 0.7372026 0.8172137 ] [0.80028609 0.2627974 0.8172137 ] [0.7372026 0.80028609 0.1827863 ] [0.2627974 0.19971391 0.1827863 ] [0.50691427 0.2976595 0.91954015] [0.49308573 0.7023405 0.91954015] [0.2976595 0.49308573 0.08045985] [0.7023405 0.50691427 0.08045985] [0.00691427 0.7976595 0.41954015] [0.99308573 0.2023405 0.41954015] [0.7976595 0.99308573 0.58045985] [0.2023405 0.00691427 0.58045985] [0.67769421 0.32573503 0.03404069] [0.32230579 0.67426497 0.03404069] [0.32573503 0.32230579 0.96595931] [0.67426497 0.67769421 0.96595931] [0.17769421 0.82573503 0.53404069] [0.82230579 0.17426497 0.53404069] [0.82573503 0.82230579 0.46595931] [0.17426497 0.17769421 0.46595931]] cellpar = Cell([[8.66228207326108, 1.1255419262831523e-19, 6.214625277084473e-37], [-1.1255419262831602e-19, 8.662282073261085, -3.053382474348783e-18], [2.159232125973176e-36, -1.7901719170496597e-18, 4.892515648502065]]) forces = [[ 3.97855435e-11 1.28405457e-12 5.16449991e-11] [-3.97855435e-11 -1.28405457e-12 5.16449991e-11] [ 1.28405457e-12 -3.97855435e-11 -5.16449991e-11] [-1.28405457e-12 3.97855435e-11 -5.16449991e-11] [ 3.97855435e-11 1.28405457e-12 5.16449991e-11] [-3.97855435e-11 -1.28405457e-12 5.16449991e-11] [ 1.28405457e-12 -3.97855435e-11 -5.16449991e-11] [-1.28405457e-12 3.97855435e-11 -5.16449991e-11] [-1.73181670e-10 -1.49454186e-09 -7.37390080e-10] [ 1.73181670e-10 1.49454186e-09 -7.37390080e-10] [-1.49454186e-09 1.73181670e-10 7.37390080e-10] [ 1.49454186e-09 -1.73181670e-10 7.37390080e-10] [-1.73181670e-10 -1.49454186e-09 -7.37390080e-10] [ 1.73181670e-10 1.49454186e-09 -7.37390080e-10] [-1.49454186e-09 1.73181670e-10 7.37390080e-10] [ 1.49454186e-09 -1.73181670e-10 7.37390080e-10] [-3.12067942e-09 -1.81990528e-09 6.99134397e-10] [ 3.12067942e-09 1.81990528e-09 6.99134397e-10] [-1.81990528e-09 3.12067942e-09 -6.99134397e-10] [ 1.81990528e-09 -3.12067942e-09 -6.99134397e-10] [-3.12067942e-09 -1.81990528e-09 6.99134397e-10] [ 3.12067942e-09 1.81990528e-09 6.99134397e-10] [-1.81990528e-09 3.12067942e-09 -6.99134397e-10] [ 1.81990528e-09 -3.12067942e-09 -6.99134397e-10]] stress = [2.96008965e-12 2.96008965e-12 2.15270904e-11 2.09434845e-29 1.72439264e-48 5.13170824e-48] energy per atom = -1.5611692068073129 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0