element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 16:26:48 -464.311072 2.838385 BFGS: 1 16:26:48 -468.010062 1.776299 BFGS: 2 16:26:48 -470.232814 0.989306 BFGS: 3 16:26:48 -470.485898 1.143043 BFGS: 4 16:26:48 -470.579288 1.164196 BFGS: 5 16:26:48 -470.758998 1.171398 BFGS: 6 16:26:48 -470.926797 1.164355 BFGS: 7 16:26:49 -471.085658 1.150627 BFGS: 8 16:26:49 -471.236607 1.133501 BFGS: 9 16:26:49 -471.380569 1.114567 BFGS: 10 16:26:49 -471.518498 1.094635 BFGS: 11 16:26:49 -471.651308 1.074134 BFGS: 12 16:26:50 -471.779812 1.053297 BFGS: 13 16:26:50 -471.904701 1.032260 BFGS: 14 16:26:50 -472.026539 1.011100 BFGS: 15 16:26:50 -472.145778 0.989868 BFGS: 16 16:26:50 -472.262773 0.968594 BFGS: 17 16:26:50 -472.377794 0.947299 BFGS: 18 16:26:50 -472.491047 0.925998 BFGS: 19 16:26:50 -472.602680 0.904700 BFGS: 20 16:26:50 -472.712798 0.883413 BFGS: 21 16:26:50 -472.821471 0.862144 BFGS: 22 16:26:50 -472.928737 0.840896 BFGS: 23 16:26:50 -473.034613 0.819673 BFGS: 24 16:26:50 -473.139095 0.798479 BFGS: 25 16:26:50 -473.242163 0.777316 BFGS: 26 16:26:50 -473.343785 0.756186 BFGS: 27 16:26:50 -473.443917 0.735093 BFGS: 28 16:26:51 -473.542509 0.714038 BFGS: 29 16:26:51 -473.639501 0.693024 BFGS: 30 16:26:51 -473.734830 0.672051 BFGS: 31 16:26:51 -473.828428 0.651122 BFGS: 32 16:26:51 -473.920222 0.630239 BFGS: 33 16:26:51 -474.010139 0.609403 BFGS: 34 16:26:51 -474.098104 0.588616 BFGS: 35 16:26:51 -474.184041 0.567880 BFGS: 36 16:26:51 -474.267873 0.547195 BFGS: 37 16:26:51 -474.349526 0.526565 BFGS: 38 16:26:51 -474.428923 0.505989 BFGS: 39 16:26:51 -474.505992 0.485470 BFGS: 40 16:26:51 -474.580660 0.465009 BFGS: 41 16:26:51 -474.652857 0.444608 BFGS: 42 16:26:52 -474.722515 0.424267 BFGS: 43 16:26:52 -474.789569 0.403987 BFGS: 44 16:26:52 -474.853954 0.383771 BFGS: 45 16:26:52 -474.915611 0.363619 BFGS: 46 16:26:52 -474.974482 0.343532 BFGS: 47 16:26:52 -475.030510 0.323512 BFGS: 48 16:26:52 -475.083645 0.303559 BFGS: 49 16:26:53 -475.133835 0.283674 BFGS: 50 16:26:53 -475.181034 0.263859 BFGS: 51 16:26:53 -475.225197 0.244113 BFGS: 52 16:26:53 -475.266281 0.224437 BFGS: 53 16:26:53 -475.304247 0.204833 BFGS: 54 16:26:53 -475.339057 0.185301 BFGS: 55 16:26:53 -475.370676 0.165840 BFGS: 56 16:26:53 -475.399067 0.146452 BFGS: 57 16:26:54 -475.424199 0.129798 BFGS: 58 16:26:54 -475.446040 0.113221 BFGS: 59 16:26:54 -475.464556 0.096321 BFGS: 60 16:26:54 -475.479715 0.079078 BFGS: 61 16:26:54 -475.491482 0.061455 BFGS: 62 16:26:54 -475.499815 0.043383 BFGS: 63 16:26:54 -475.504662 0.024732 BFGS: 64 16:26:54 -475.505979 0.008633 BFGS: 65 16:26:55 -475.506004 0.007628 BFGS: 66 16:26:55 -475.506121 0.000486 BFGS: 67 16:26:55 -475.506122 0.000424 BFGS: 68 16:26:55 -475.506122 0.000268 BFGS: 69 16:26:55 -475.506122 0.000089 BFGS: 70 16:26:55 -475.506122 0.000011 BFGS: 71 16:26:55 -475.506122 0.000003 BFGS: 72 16:26:55 -475.506122 0.000001 BFGS: 73 16:26:56 -475.506122 0.000000 BFGS: 74 16:26:56 -475.506122 0.000000 BFGS: 75 16:26:56 -475.506122 0.000000 BFGS: 76 16:26:56 -475.506122 0.000000 BFGS: 77 16:26:56 -475.506122 0.000000 BFGS: 78 16:26:56 -475.506122 0.000000 BFGS: 79 16:26:56 -475.506122 0.000000 Minimization converged after 79 steps. Maximum force component: 3.807398498692148e-09 eV/Angstrom Maximum stress component: 4.1286724847613224e-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', '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 = [[2.50000000e-01 6.59323647e-01 1.59323647e-01] [7.50000000e-01 3.40676353e-01 1.59323647e-01] [7.50000000e-01 6.59323647e-01 8.40676353e-01] [2.50000000e-01 3.40676353e-01 8.40676353e-01] [1.59323647e-01 2.50000000e-01 6.59323647e-01] [1.59323647e-01 7.50000000e-01 3.40676353e-01] [8.40676353e-01 7.50000000e-01 6.59323647e-01] [8.40676353e-01 2.50000000e-01 3.40676353e-01] [6.59323647e-01 1.59323647e-01 2.50000000e-01] [3.40676353e-01 1.59323647e-01 7.50000000e-01] [6.59323647e-01 8.40676353e-01 7.50000000e-01] [3.40676353e-01 8.40676353e-01 2.50000000e-01] [7.50000000e-01 3.40676353e-01 8.40676353e-01] [2.50000000e-01 6.59323647e-01 8.40676353e-01] [2.50000000e-01 3.40676353e-01 1.59323647e-01] [7.50000000e-01 6.59323647e-01 1.59323647e-01] [8.40676353e-01 7.50000000e-01 3.40676353e-01] [8.40676353e-01 2.50000000e-01 6.59323647e-01] [1.59323647e-01 2.50000000e-01 3.40676353e-01] [1.59323647e-01 7.50000000e-01 6.59323647e-01] [3.40676353e-01 8.40676353e-01 7.50000000e-01] [6.59323647e-01 8.40676353e-01 2.50000000e-01] [3.40676353e-01 1.59323647e-01 2.50000000e-01] [6.59323647e-01 1.59323647e-01 7.50000000e-01] [4.11643471e-17 6.49939336e-01 7.96951917e-01] [4.11643471e-17 3.50060664e-01 7.96951917e-01] [4.11643471e-17 6.49939336e-01 2.03048083e-01] [4.11643471e-17 3.50060664e-01 2.03048083e-01] [7.96951917e-01 3.42549687e-35 6.49939336e-01] [7.96951917e-01 0.00000000e+00 3.50060664e-01] [2.03048083e-01 1.71274843e-35 6.49939336e-01] [2.03048083e-01 0.00000000e+00 3.50060664e-01] [6.49939336e-01 7.96951917e-01 2.05821736e-17] [3.50060664e-01 7.96951917e-01 2.05821736e-17] [6.49939336e-01 2.03048083e-01 2.05821736e-17] [3.50060664e-01 2.03048083e-01 2.05821736e-17] [1.49939336e-01 5.00000000e-01 7.03048083e-01] [8.50060664e-01 5.00000000e-01 7.03048083e-01] [1.49939336e-01 5.00000000e-01 2.96951917e-01] [8.50060664e-01 5.00000000e-01 2.96951917e-01] [5.00000000e-01 2.96951917e-01 8.50060664e-01] [5.00000000e-01 2.96951917e-01 1.49939336e-01] [5.00000000e-01 7.03048083e-01 8.50060664e-01] [5.00000000e-01 7.03048083e-01 1.49939336e-01] [2.96951917e-01 1.49939336e-01 5.00000000e-01] [2.96951917e-01 8.50060664e-01 5.00000000e-01] [7.03048083e-01 1.49939336e-01 5.00000000e-01] [7.03048083e-01 8.50060664e-01 5.00000000e-01] [2.50000000e-01 1.37434655e-01 6.37434655e-01] [7.50000000e-01 8.62565345e-01 6.37434655e-01] [7.50000000e-01 1.37434655e-01 3.62565345e-01] [2.50000000e-01 8.62565345e-01 3.62565345e-01] [6.37434655e-01 2.50000000e-01 1.37434655e-01] [6.37434655e-01 7.50000000e-01 8.62565345e-01] [3.62565345e-01 7.50000000e-01 1.37434655e-01] [3.62565345e-01 2.50000000e-01 8.62565345e-01] [1.37434655e-01 6.37434655e-01 2.50000000e-01] [8.62565345e-01 6.37434655e-01 7.50000000e-01] [1.37434655e-01 3.62565345e-01 7.50000000e-01] [8.62565345e-01 3.62565345e-01 2.50000000e-01] [7.50000000e-01 8.62565345e-01 3.62565345e-01] [2.50000000e-01 1.37434655e-01 3.62565345e-01] [2.50000000e-01 8.62565345e-01 6.37434655e-01] [7.50000000e-01 1.37434655e-01 6.37434655e-01] [3.62565345e-01 7.50000000e-01 8.62565345e-01] [3.62565345e-01 2.50000000e-01 1.37434655e-01] [6.37434655e-01 2.50000000e-01 8.62565345e-01] [6.37434655e-01 7.50000000e-01 1.37434655e-01] [8.62565345e-01 3.62565345e-01 7.50000000e-01] [1.37434655e-01 3.62565345e-01 2.50000000e-01] [8.62565345e-01 6.37434655e-01 2.50000000e-01] [1.37434655e-01 6.37434655e-01 7.50000000e-01]] cellpar = Cell([[11.244674977134066, 4.8956684627614157e-32, 7.306790880239188e-33], [1.9640402977262913e-32, 11.244674977134066, 2.459802910338476e-18], [-7.6082874961575e-33, 2.4598029103384973e-18, 11.244674977134066]]) forces = [[-7.39207040e-31 -3.80739850e-09 -3.80739850e-09] [-1.10881056e-30 3.80739850e-09 -3.80739850e-09] [ 3.69603520e-31 -3.80739850e-09 3.80739850e-09] [ 4.07402246e-42 3.80739850e-09 3.80739850e-09] [-3.80739850e-09 -8.33248271e-28 -3.80739850e-09] [-3.80739850e-09 8.32878667e-28 3.80739850e-09] [ 3.80739850e-09 -8.33248271e-28 -3.80739850e-09] [ 3.80739850e-09 8.32139460e-28 3.80739850e-09] [-3.80739850e-09 -3.80739850e-09 -8.31769857e-28] [ 3.80739850e-09 -3.80739850e-09 -8.33248271e-28] [-3.80739850e-09 3.80739850e-09 8.32139460e-28] [ 3.80739850e-09 3.80739850e-09 8.31400253e-28] [ 1.84801760e-31 3.80739850e-09 3.80739850e-09] [ 8.31607920e-31 -3.80739850e-09 3.80739850e-09] [ 7.39207040e-31 3.80739850e-09 -3.80739850e-09] [ 7.39207040e-31 -3.80739850e-09 -3.80739850e-09] [ 3.80739850e-09 8.33617874e-28 3.80739850e-09] [ 3.80739850e-09 -8.32509064e-28 -3.80739850e-09] [-3.80739850e-09 8.32139460e-28 3.80739850e-09] [-3.80739850e-09 -8.33155870e-28 -3.80739850e-09] [ 3.80739850e-09 3.80739850e-09 8.32139460e-28] [-3.80739850e-09 3.80739850e-09 8.31908458e-28] [ 3.80739850e-09 -3.80739850e-09 -8.33617874e-28] [-3.80739850e-09 -3.80739850e-09 -8.33999028e-28] [ 4.86761472e-43 1.64674881e-09 3.53158785e-09] [-7.39207040e-31 -1.64674881e-09 3.53158785e-09] [ 5.26579434e-42 1.64674881e-09 -3.53158785e-09] [-4.86761472e-43 -1.64674881e-09 -3.53158785e-09] [ 3.53158785e-09 3.60230733e-28 1.64674881e-09] [ 3.53158785e-09 -3.60969940e-28 -1.64674881e-09] [-3.53158785e-09 3.60230733e-28 1.64674881e-09] [-3.53158785e-09 -3.60230733e-28 -1.64674881e-09] [ 1.64674881e-09 3.53158785e-09 7.72544345e-28] [-1.64674881e-09 3.53158785e-09 7.71805138e-28] [ 1.64674881e-09 -3.53158785e-09 -7.72913949e-28] [-1.64674881e-09 -3.53158785e-09 -7.72544345e-28] [ 1.64674881e-09 -7.71805138e-28 -3.53158785e-09] [-1.64674881e-09 -7.72544345e-28 -3.53158785e-09] [ 1.64674881e-09 7.72913949e-28 3.53158785e-09] [-1.64674881e-09 7.72174741e-28 3.53158785e-09] [-5.54405280e-31 3.53158785e-09 -1.64674881e-09] [-1.84801760e-31 3.53158785e-09 1.64674881e-09] [-1.84801760e-31 -3.53158785e-09 -1.64674881e-09] [ 5.54405280e-31 -3.53158785e-09 1.64674881e-09] [ 3.53158785e-09 1.64674881e-09 3.59676328e-28] [ 3.53158785e-09 -1.64674881e-09 -3.60415535e-28] [-3.53158785e-09 1.64674881e-09 3.60415535e-28] [-3.53158785e-09 -1.64674881e-09 -3.60415535e-28] [ 7.39207040e-31 1.44197844e-10 1.44197844e-10] [-1.84801760e-31 -1.44197844e-10 1.44197844e-10] [-1.84801760e-31 1.44197844e-10 -1.44197844e-10] [ 1.47841408e-30 -1.44197844e-10 -1.44197844e-10] [ 1.44197844e-10 3.19132699e-29 1.44197844e-10] [ 1.44197844e-10 -3.15436663e-29 -1.44197844e-10] [-1.44197844e-10 3.19132699e-29 1.44197844e-10] [-1.44197844e-10 -3.17685325e-29 -1.44197844e-10] [ 1.44197844e-10 1.44197844e-10 3.15436663e-29] [-1.44197844e-10 1.44197844e-10 3.16360672e-29] [ 1.44197844e-10 -1.44197844e-10 -3.11740628e-29] [-1.44197844e-10 -1.44197844e-10 -3.22828734e-29] [-7.39207040e-31 -1.44197844e-10 -1.44197844e-10] [ 1.47841408e-30 1.44197844e-10 -1.44197844e-10] [ 3.69603520e-31 -1.44197844e-10 1.44197844e-10] [ 2.77202640e-31 1.44197844e-10 1.44197844e-10] [-1.44197844e-10 -3.22828734e-29 -1.44197844e-10] [-1.44197844e-10 3.06196575e-29 1.44197844e-10] [ 1.44197844e-10 -3.06196575e-29 -1.44197844e-10] [ 1.44197844e-10 3.11740628e-29 1.44197844e-10] [-1.44197844e-10 -1.44197844e-10 -3.13357644e-29] [ 1.44197844e-10 -1.44197844e-10 -3.26524769e-29] [-1.44197844e-10 1.44197844e-10 3.11740628e-29] [ 1.44197844e-10 1.44197844e-10 3.15436663e-29]] stress = [-4.12867248e-11 -4.12867248e-11 -4.12867248e-11 -1.52391282e-29 5.19906652e-34 7.41059107e-52] energy per atom = -6.604251696277687 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0