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 10:24:57 -464.311072 2.838385 BFGS: 1 10:24:57 -468.010062 1.776299 BFGS: 2 10:24:58 -470.232814 0.989306 BFGS: 3 10:24:58 -470.485898 1.143043 BFGS: 4 10:24:59 -470.579288 1.164196 BFGS: 5 10:24:59 -470.758998 1.171398 BFGS: 6 10:24:59 -470.926797 1.164355 BFGS: 7 10:25:00 -471.085658 1.150627 BFGS: 8 10:25:00 -471.236607 1.133501 BFGS: 9 10:25:01 -471.380569 1.114567 BFGS: 10 10:25:01 -471.518498 1.094635 BFGS: 11 10:25:02 -471.651308 1.074134 BFGS: 12 10:25:02 -471.779812 1.053297 BFGS: 13 10:25:02 -471.904701 1.032260 BFGS: 14 10:25:03 -472.026539 1.011100 BFGS: 15 10:25:03 -472.145778 0.989868 BFGS: 16 10:25:04 -472.262773 0.968594 BFGS: 17 10:25:04 -472.377794 0.947299 BFGS: 18 10:25:05 -472.491047 0.925998 BFGS: 19 10:25:05 -472.602680 0.904700 BFGS: 20 10:25:06 -472.712798 0.883413 BFGS: 21 10:25:06 -472.821471 0.862144 BFGS: 22 10:25:07 -472.928737 0.840896 BFGS: 23 10:25:07 -473.034613 0.819673 BFGS: 24 10:25:07 -473.139095 0.798479 BFGS: 25 10:25:08 -473.242163 0.777316 BFGS: 26 10:25:08 -473.343785 0.756186 BFGS: 27 10:25:09 -473.443917 0.735093 BFGS: 28 10:25:09 -473.542509 0.714038 BFGS: 29 10:25:10 -473.639501 0.693024 BFGS: 30 10:25:10 -473.734830 0.672051 BFGS: 31 10:25:11 -473.828428 0.651122 BFGS: 32 10:25:11 -473.920222 0.630239 BFGS: 33 10:25:12 -474.010139 0.609403 BFGS: 34 10:25:12 -474.098104 0.588616 BFGS: 35 10:25:12 -474.184041 0.567880 BFGS: 36 10:25:13 -474.267873 0.547195 BFGS: 37 10:25:13 -474.349526 0.526565 BFGS: 38 10:25:14 -474.428923 0.505989 BFGS: 39 10:25:14 -474.505992 0.485470 BFGS: 40 10:25:15 -474.580660 0.465009 BFGS: 41 10:25:15 -474.652857 0.444608 BFGS: 42 10:25:15 -474.722515 0.424267 BFGS: 43 10:25:16 -474.789569 0.403987 BFGS: 44 10:25:16 -474.853954 0.383771 BFGS: 45 10:25:17 -474.915611 0.363619 BFGS: 46 10:25:17 -474.974482 0.343532 BFGS: 47 10:25:18 -475.030510 0.323512 BFGS: 48 10:25:18 -475.083645 0.303559 BFGS: 49 10:25:19 -475.133835 0.283674 BFGS: 50 10:25:19 -475.181034 0.263859 BFGS: 51 10:25:19 -475.225197 0.244113 BFGS: 52 10:25:20 -475.266281 0.224437 BFGS: 53 10:25:20 -475.304247 0.204833 BFGS: 54 10:25:21 -475.339057 0.185301 BFGS: 55 10:25:21 -475.370676 0.165840 BFGS: 56 10:25:22 -475.399067 0.146452 BFGS: 57 10:25:22 -475.424199 0.129798 BFGS: 58 10:25:22 -475.446040 0.113221 BFGS: 59 10:25:23 -475.464556 0.096321 BFGS: 60 10:25:23 -475.479715 0.079078 BFGS: 61 10:25:24 -475.491482 0.061455 BFGS: 62 10:25:24 -475.499815 0.043383 BFGS: 63 10:25:25 -475.504662 0.024732 BFGS: 64 10:25:25 -475.505979 0.008633 BFGS: 65 10:25:26 -475.506004 0.007628 BFGS: 66 10:25:26 -475.506121 0.000486 BFGS: 67 10:25:26 -475.506122 0.000424 BFGS: 68 10:25:27 -475.506122 0.000268 BFGS: 69 10:25:27 -475.506122 0.000089 BFGS: 70 10:25:28 -475.506122 0.000011 BFGS: 71 10:25:28 -475.506122 0.000003 BFGS: 72 10:25:28 -475.506122 0.000001 BFGS: 73 10:25:29 -475.506122 0.000000 BFGS: 74 10:25:29 -475.506122 0.000000 BFGS: 75 10:25:30 -475.506122 0.000000 BFGS: 76 10:25:30 -475.506122 0.000000 BFGS: 77 10:25:31 -475.506122 0.000000 BFGS: 78 10:25:31 -475.506122 0.000000 BFGS: 79 10:25:32 -475.506122 0.000000 Minimization converged after 79 steps. Maximum force component: 3.807411825596833e-09 eV/Angstrom Maximum stress component: 4.128935497011404e-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 5.13824530e-35 6.49939336e-01] [7.96951917e-01 0.00000000e+00 3.50060664e-01] [2.03048083e-01 1.02764906e-34 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([[11.24467497713406, 1.5154171206504396e-32, 1.1669914370383724e-32], [7.05719765568981e-32, 11.24467497713406, 1.6163141118852782e-18], [-1.1763860521675546e-32, 1.61631411188531e-18, 11.24467497713406]]) forces = [[-1.99122444e-41 -3.80741183e-09 -3.80741183e-09] [-3.69603520e-30 3.80741183e-09 -3.80741183e-09] [ 1.47841408e-30 -3.80741183e-09 3.80741183e-09] [-9.24008800e-32 3.80741183e-09 3.80741183e-09] [-3.80741183e-09 -5.45800496e-28 -3.80741183e-09] [-3.80741183e-09 5.47278910e-28 3.80741183e-09] [ 3.80741183e-09 -5.46539703e-28 -3.80741183e-09] [ 3.80741183e-09 5.48757324e-28 3.80741183e-09] [-3.80741183e-09 -3.80741183e-09 -5.49219328e-28] [ 3.80741183e-09 -3.80741183e-09 -5.45800496e-28] [-3.80741183e-09 3.80741183e-09 5.46539703e-28] [ 3.80741183e-09 3.80741183e-09 5.46539703e-28] [ 1.99122444e-41 3.80741183e-09 3.80741183e-09] [-2.21762112e-30 -3.80741183e-09 3.80741183e-09] [ 4.62004400e-30 3.80741183e-09 -3.80741183e-09] [ 2.95682816e-30 -3.80741183e-09 -3.80741183e-09] [ 3.80741183e-09 5.45800496e-28 3.80741183e-09] [ 3.80741183e-09 -5.48757324e-28 -3.80741183e-09] [-3.80741183e-09 5.47278910e-28 3.80741183e-09] [-3.80741183e-09 -5.48572522e-28 -3.80741183e-09] [ 3.80741183e-09 3.80741183e-09 5.48757324e-28] [-3.80741183e-09 3.80741183e-09 5.44784086e-28] [ 3.80741183e-09 -3.80741183e-09 -5.46539703e-28] [-3.80741183e-09 -3.80741183e-09 -5.49496531e-28] [ 2.95682816e-30 1.64673857e-09 3.53160840e-09] [-1.47841408e-30 -1.64673857e-09 3.53160840e-09] [ 1.10881056e-30 1.64673857e-09 -3.53160840e-09] [-2.21762112e-30 -1.64673857e-09 -3.53160840e-09] [ 3.53160840e-09 2.38181280e-28 1.64673857e-09] [ 3.53160840e-09 -2.39659694e-28 -1.64673857e-09] [-3.53160840e-09 2.37442073e-28 1.64673857e-09] [-3.53160840e-09 -2.36702866e-28 -1.64673857e-09] [ 1.64673857e-09 3.53160840e-09 5.09113228e-28] [-1.64673857e-09 3.53160840e-09 5.04308382e-28] [ 1.64673857e-09 -3.53160840e-09 -5.06895607e-28] [-1.64673857e-09 -3.53160840e-09 -5.07634814e-28] [ 1.64673857e-09 -5.05786796e-28 -3.53160840e-09] [-1.64673857e-09 -5.05417193e-28 -3.53160840e-09] [ 1.64673857e-09 5.06202600e-28 3.53160840e-09] [-1.64673857e-09 5.07265210e-28 3.53160840e-09] [ 2.38872700e-41 3.53160840e-09 -1.64673857e-09] [-4.85104620e-31 3.53160840e-09 1.64673857e-09] [ 2.21762112e-30 -3.53160840e-09 -1.64673857e-09] [-7.39207040e-31 -3.53160840e-09 1.64673857e-09] [ 3.53160840e-09 1.64673857e-09 2.35963659e-28] [ 3.53160840e-09 -1.64673857e-09 -2.36518064e-28] [-3.53160840e-09 1.64673857e-09 2.36333262e-28] [-3.53160840e-09 -1.64673857e-09 -2.36240861e-28] [ 7.39207040e-31 1.44232594e-10 1.44232594e-10] [-1.84801760e-31 -1.44232594e-10 1.44232594e-10] [-7.39207040e-31 1.44232594e-10 -1.44232594e-10] [-7.54316791e-43 -1.44232594e-10 -1.44232594e-10] [ 1.44232594e-10 2.22566658e-29 1.44232594e-10] [ 1.44232594e-10 -1.99928442e-29 -1.44232594e-10] [-1.44232594e-10 2.09168530e-29 1.44232594e-10] [-1.44232594e-10 -2.07320512e-29 -1.44232594e-10] [ 1.44232594e-10 1.44232594e-10 2.14712583e-29] [-1.44232594e-10 1.44232594e-10 2.14712583e-29] [ 1.44232594e-10 -1.44232594e-10 -2.06858508e-29] [-1.44232594e-10 -1.44232594e-10 -2.07320512e-29] [-3.69603520e-31 -1.44232594e-10 -1.44232594e-10] [ 1.05610090e-42 1.44232594e-10 -1.44232594e-10] [ 3.69603520e-31 -1.44232594e-10 1.44232594e-10] [ 7.39207040e-31 1.44232594e-10 1.44232594e-10] [-1.44232594e-10 -2.07320512e-29 -1.44232594e-10] [-1.44232594e-10 1.99004433e-29 1.44232594e-10] [ 1.44232594e-10 -2.07320512e-29 -1.44232594e-10] [ 1.44232594e-10 2.22104653e-29 1.44232594e-10] [-1.44232594e-10 -1.44232594e-10 -1.99928442e-29] [ 1.44232594e-10 -1.44232594e-10 -2.14712583e-29] [-1.44232594e-10 1.44232594e-10 2.07320512e-29] [ 1.44232594e-10 1.44232594e-10 2.21180644e-29]] stress = [-4.12893550e-11 -4.12893550e-11 -4.12893550e-11 -1.69413044e-29 5.19674689e-34 1.25480126e-52] energy per atom = -6.604251696277651 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0