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 15:47:24 -37.270994 0.2353 BFGS: 1 15:47:24 -37.279176 0.2044 BFGS: 2 15:47:24 -37.308222 0.1721 BFGS: 3 15:47:24 -37.310257 0.1706 BFGS: 4 15:47:24 -37.327188 0.1600 BFGS: 5 15:47:24 -37.332259 0.1583 BFGS: 6 15:47:24 -37.338915 0.1569 BFGS: 7 15:47:24 -37.350219 0.2142 BFGS: 8 15:47:25 -37.362408 0.2377 BFGS: 9 15:47:25 -37.375442 0.2380 BFGS: 10 15:47:25 -37.388635 0.2224 BFGS: 11 15:47:25 -37.401204 0.1959 BFGS: 12 15:47:25 -37.412561 0.1621 BFGS: 13 15:47:25 -37.422322 0.1234 BFGS: 14 15:47:25 -37.430360 0.1204 BFGS: 15 15:47:26 -37.436651 0.1190 BFGS: 16 15:47:27 -37.441400 0.1080 BFGS: 17 15:47:27 -37.445019 0.0801 BFGS: 18 15:47:27 -37.447246 0.0552 BFGS: 19 15:47:27 -37.449615 0.0352 BFGS: 20 15:47:27 -37.450117 0.0264 BFGS: 21 15:47:27 -37.450260 0.0295 BFGS: 22 15:47:27 -37.450375 0.0310 BFGS: 23 15:47:27 -37.450568 0.0318 BFGS: 24 15:47:27 -37.450821 0.0311 BFGS: 25 15:47:27 -37.451239 0.0355 BFGS: 26 15:47:27 -37.451973 0.0465 BFGS: 27 15:47:27 -37.453245 0.0560 BFGS: 28 15:47:27 -37.454908 0.0515 BFGS: 29 15:47:27 -37.456260 0.0412 BFGS: 30 15:47:27 -37.457108 0.0369 BFGS: 31 15:47:27 -37.457826 0.0383 BFGS: 32 15:47:27 -37.458757 0.0421 BFGS: 33 15:47:27 -37.460000 0.0413 BFGS: 34 15:47:27 -37.460973 0.0274 BFGS: 35 15:47:27 -37.461366 0.0187 BFGS: 36 15:47:27 -37.461488 0.0169 BFGS: 37 15:47:27 -37.461598 0.0150 BFGS: 38 15:47:28 -37.461793 0.0157 BFGS: 39 15:47:28 -37.462027 0.0149 BFGS: 40 15:47:28 -37.462203 0.0152 BFGS: 41 15:47:28 -37.462277 0.0167 BFGS: 42 15:47:28 -37.462320 0.0172 BFGS: 43 15:47:28 -37.462392 0.0176 BFGS: 44 15:47:28 -37.462551 0.0186 BFGS: 45 15:47:28 -37.462888 0.0209 BFGS: 46 15:47:28 -37.463435 0.0260 BFGS: 47 15:47:28 -37.463956 0.0271 BFGS: 48 15:47:28 -37.464413 0.0263 BFGS: 49 15:47:28 -37.464678 0.0253 BFGS: 50 15:47:28 -37.465097 0.0247 BFGS: 51 15:47:29 -37.465861 0.0269 BFGS: 52 15:47:29 -37.466945 0.0279 BFGS: 53 15:47:30 -37.467731 0.0178 BFGS: 54 15:47:31 -37.468026 0.0069 BFGS: 55 15:47:31 -37.468057 0.0030 BFGS: 56 15:47:31 -37.468059 0.0018 BFGS: 57 15:47:31 -37.468061 0.0008 BFGS: 58 15:47:31 -37.468061 0.0002 BFGS: 59 15:47:31 -37.468061 0.0001 BFGS: 60 15:47:31 -37.468061 0.0000 BFGS: 61 15:47:31 -37.468061 0.0000 BFGS: 62 15:47:31 -37.468061 0.0000 BFGS: 63 15:47:32 -37.468061 0.0000 BFGS: 64 15:47:32 -37.468061 0.0000 BFGS: 65 15:47:33 -37.468061 0.0000 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