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 12:09:17 -37.270994 0.235254 BFGS: 1 12:09:17 -37.279176 0.204359 BFGS: 2 12:09:17 -37.308222 0.172126 BFGS: 3 12:09:17 -37.310257 0.170575 BFGS: 4 12:09:17 -37.327188 0.159951 BFGS: 5 12:09:17 -37.332259 0.158274 BFGS: 6 12:09:17 -37.338915 0.156852 BFGS: 7 12:09:18 -37.350219 0.214180 BFGS: 8 12:09:18 -37.362408 0.237737 BFGS: 9 12:09:18 -37.375442 0.238031 BFGS: 10 12:09:18 -37.388635 0.222409 BFGS: 11 12:09:18 -37.401204 0.195924 BFGS: 12 12:09:18 -37.412561 0.162059 BFGS: 13 12:09:18 -37.422322 0.123447 BFGS: 14 12:09:19 -37.430360 0.120389 BFGS: 15 12:09:19 -37.436651 0.118966 BFGS: 16 12:09:19 -37.441400 0.108015 BFGS: 17 12:09:19 -37.445019 0.080098 BFGS: 18 12:09:19 -37.447246 0.055169 BFGS: 19 12:09:19 -37.449615 0.035210 BFGS: 20 12:09:19 -37.450117 0.026410 BFGS: 21 12:09:19 -37.450260 0.029514 BFGS: 22 12:09:20 -37.450375 0.031006 BFGS: 23 12:09:20 -37.450568 0.031793 BFGS: 24 12:09:20 -37.450821 0.031124 BFGS: 25 12:09:20 -37.451239 0.035503 BFGS: 26 12:09:20 -37.451973 0.046519 BFGS: 27 12:09:20 -37.453245 0.055987 BFGS: 28 12:09:20 -37.454908 0.051502 BFGS: 29 12:09:20 -37.456260 0.041245 BFGS: 30 12:09:21 -37.457108 0.036920 BFGS: 31 12:09:21 -37.457826 0.038323 BFGS: 32 12:09:21 -37.458757 0.042071 BFGS: 33 12:09:21 -37.460000 0.041283 BFGS: 34 12:09:21 -37.460973 0.027382 BFGS: 35 12:09:21 -37.461366 0.018651 BFGS: 36 12:09:22 -37.461488 0.016897 BFGS: 37 12:09:22 -37.461598 0.014997 BFGS: 38 12:09:22 -37.461793 0.015689 BFGS: 39 12:09:22 -37.462027 0.014856 BFGS: 40 12:09:22 -37.462203 0.015168 BFGS: 41 12:09:22 -37.462277 0.016747 BFGS: 42 12:09:22 -37.462320 0.017183 BFGS: 43 12:09:23 -37.462392 0.017634 BFGS: 44 12:09:23 -37.462551 0.018621 BFGS: 45 12:09:23 -37.462888 0.020914 BFGS: 46 12:09:23 -37.463435 0.025959 BFGS: 47 12:09:23 -37.463956 0.027137 BFGS: 48 12:09:24 -37.464413 0.026330 BFGS: 49 12:09:24 -37.464678 0.025344 BFGS: 50 12:09:24 -37.465097 0.024749 BFGS: 51 12:09:24 -37.465861 0.026894 BFGS: 52 12:09:24 -37.466945 0.027937 BFGS: 53 12:09:25 -37.467731 0.017826 BFGS: 54 12:09:25 -37.468026 0.006944 BFGS: 55 12:09:26 -37.468057 0.002979 BFGS: 56 12:09:26 -37.468059 0.001755 BFGS: 57 12:09:26 -37.468061 0.000780 BFGS: 58 12:09:26 -37.468061 0.000207 BFGS: 59 12:09:26 -37.468061 0.000089 BFGS: 60 12:09:27 -37.468061 0.000020 BFGS: 61 12:09:27 -37.468061 0.000004 BFGS: 62 12:09:27 -37.468061 0.000001 BFGS: 63 12:09:27 -37.468061 0.000000 BFGS: 64 12:09:28 -37.468061 0.000000 BFGS: 65 12:09:28 -37.468061 0.000000 Minimization converged after 65 steps. Maximum force component: 3.120671020640648e-09 eV/Angstrom Maximum stress component: 2.1526899916129556e-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([[8.662282073261082, 7.955086043676378e-19, -4.364733945125767e-35], [-7.955086043676389e-19, 8.662282073261082, -5.87458432377541e-18], [2.5849976344203687e-35, -3.424314594053233e-18, 4.892515648502063]]) forces = [[ 3.97858126e-11 1.28326896e-12 5.16467791e-11] [-3.97858126e-11 -1.28326896e-12 5.16467791e-11] [ 1.28326896e-12 -3.97858126e-11 -5.16467791e-11] [-1.28326896e-12 3.97858126e-11 -5.16467791e-11] [ 3.97858126e-11 1.28326896e-12 5.16467791e-11] [-3.97858126e-11 -1.28326896e-12 5.16467791e-11] [ 1.28326896e-12 -3.97858126e-11 -5.16467791e-11] [-1.28326896e-12 3.97858126e-11 -5.16467791e-11] [-1.73189369e-10 -1.49453542e-09 -7.37389013e-10] [ 1.73189369e-10 1.49453542e-09 -7.37389013e-10] [-1.49453542e-09 1.73189369e-10 7.37389013e-10] [ 1.49453542e-09 -1.73189369e-10 7.37389013e-10] [-1.73189369e-10 -1.49453542e-09 -7.37389013e-10] [ 1.73189369e-10 1.49453542e-09 -7.37389013e-10] [-1.49453542e-09 1.73189369e-10 7.37389013e-10] [ 1.49453542e-09 -1.73189369e-10 7.37389013e-10] [-3.12067102e-09 -1.81990012e-09 6.99136423e-10] [ 3.12067102e-09 1.81990012e-09 6.99136423e-10] [-1.81990012e-09 3.12067102e-09 -6.99136423e-10] [ 1.81990012e-09 -3.12067102e-09 -6.99136423e-10] [-3.12067102e-09 -1.81990012e-09 6.99136423e-10] [ 3.12067102e-09 1.81990012e-09 6.99136423e-10] [-1.81990012e-09 3.12067102e-09 -6.99136423e-10] [ 1.81990012e-09 -3.12067102e-09 -6.99136423e-10]] stress = [ 2.95997600e-12 2.95997600e-12 2.15268999e-11 2.67084224e-28 -5.81682382e-34 -2.20016899e-47] energy per atom = -1.5611692068073142 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0