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 15:05:33 -464.311072 2.8384 BFGS: 1 15:05:34 -468.010062 1.7763 BFGS: 2 15:05:34 -470.232814 0.9893 BFGS: 3 15:05:34 -470.485898 1.1430 BFGS: 4 15:05:34 -470.579288 1.1642 BFGS: 5 15:05:34 -470.758998 1.1714 BFGS: 6 15:05:34 -470.926797 1.1644 BFGS: 7 15:05:34 -471.085658 1.1506 BFGS: 8 15:05:34 -471.236607 1.1335 BFGS: 9 15:05:34 -471.380569 1.1146 BFGS: 10 15:05:35 -471.518498 1.0946 BFGS: 11 15:05:35 -471.651308 1.0741 BFGS: 12 15:05:35 -471.779812 1.0533 BFGS: 13 15:05:35 -471.904701 1.0323 BFGS: 14 15:05:35 -472.026539 1.0111 BFGS: 15 15:05:35 -472.145778 0.9899 BFGS: 16 15:05:35 -472.262773 0.9686 BFGS: 17 15:05:35 -472.377794 0.9473 BFGS: 18 15:05:35 -472.491047 0.9260 BFGS: 19 15:05:35 -472.602680 0.9047 BFGS: 20 15:05:36 -472.712798 0.8834 BFGS: 21 15:05:36 -472.821471 0.8621 BFGS: 22 15:05:36 -472.928737 0.8409 BFGS: 23 15:05:36 -473.034613 0.8197 BFGS: 24 15:05:36 -473.139095 0.7985 BFGS: 25 15:05:36 -473.242163 0.7773 BFGS: 26 15:05:36 -473.343785 0.7562 BFGS: 27 15:05:37 -473.443917 0.7351 BFGS: 28 15:05:37 -473.542509 0.7140 BFGS: 29 15:05:37 -473.639501 0.6930 BFGS: 30 15:05:37 -473.734830 0.6721 BFGS: 31 15:05:37 -473.828428 0.6511 BFGS: 32 15:05:37 -473.920222 0.6302 BFGS: 33 15:05:37 -474.010139 0.6094 BFGS: 34 15:05:37 -474.098104 0.5886 BFGS: 35 15:05:38 -474.184041 0.5679 BFGS: 36 15:05:38 -474.267873 0.5472 BFGS: 37 15:05:38 -474.349526 0.5266 BFGS: 38 15:05:38 -474.428923 0.5060 BFGS: 39 15:05:38 -474.505992 0.4855 BFGS: 40 15:05:38 -474.580660 0.4650 BFGS: 41 15:05:38 -474.652857 0.4446 BFGS: 42 15:05:38 -474.722515 0.4243 BFGS: 43 15:05:39 -474.789569 0.4040 BFGS: 44 15:05:39 -474.853954 0.3838 BFGS: 45 15:05:39 -474.915611 0.3636 BFGS: 46 15:05:39 -474.974482 0.3435 BFGS: 47 15:05:39 -475.030510 0.3235 BFGS: 48 15:05:39 -475.083645 0.3036 BFGS: 49 15:05:39 -475.133835 0.2837 BFGS: 50 15:05:39 -475.181034 0.2639 BFGS: 51 15:05:39 -475.225197 0.2441 BFGS: 52 15:05:40 -475.266281 0.2244 BFGS: 53 15:05:40 -475.304247 0.2048 BFGS: 54 15:05:40 -475.339057 0.1853 BFGS: 55 15:05:40 -475.370676 0.1658 BFGS: 56 15:05:40 -475.399067 0.1465 BFGS: 57 15:05:40 -475.424199 0.1298 BFGS: 58 15:05:40 -475.446040 0.1132 BFGS: 59 15:05:40 -475.464556 0.0963 BFGS: 60 15:05:40 -475.479715 0.0791 BFGS: 61 15:05:40 -475.491482 0.0615 BFGS: 62 15:05:40 -475.499815 0.0434 BFGS: 63 15:05:40 -475.504662 0.0247 BFGS: 64 15:05:40 -475.505979 0.0086 BFGS: 65 15:05:40 -475.506004 0.0076 BFGS: 66 15:05:40 -475.506121 0.0005 BFGS: 67 15:05:40 -475.506122 0.0004 BFGS: 68 15:05:40 -475.506122 0.0003 BFGS: 69 15:05:40 -475.506122 0.0001 BFGS: 70 15:05:40 -475.506122 0.0000 BFGS: 71 15:05:40 -475.506122 0.0000 BFGS: 72 15:05:41 -475.506122 0.0000 BFGS: 73 15:05:41 -475.506122 0.0000 BFGS: 74 15:05:41 -475.506122 0.0000 BFGS: 75 15:05:41 -475.506122 0.0000 BFGS: 76 15:05:41 -475.506122 0.0000 BFGS: 77 15:05:41 -475.506122 0.0000 BFGS: 78 15:05:41 -475.506122 0.0000 BFGS: 79 15:05:41 -475.506122 0.0000 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