element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:18:12 -367.700998 0.4636 BFGS: 1 18:18:13 -367.818312 0.2615 BFGS: 2 18:18:13 -367.882031 0.1534 BFGS: 3 18:18:13 -367.888158 0.1535 BFGS: 4 18:18:13 -367.903802 0.1515 BFGS: 5 18:18:13 -367.906869 0.1493 BFGS: 6 18:18:13 -367.910980 0.1441 BFGS: 7 18:18:13 -367.915399 0.1368 BFGS: 8 18:18:14 -367.921933 0.1240 BFGS: 9 18:18:14 -367.929077 0.1093 BFGS: 10 18:18:14 -367.938596 0.1048 BFGS: 11 18:18:14 -367.950156 0.1018 BFGS: 12 18:18:14 -367.962043 0.0914 BFGS: 13 18:18:14 -367.973251 0.0746 BFGS: 14 18:18:15 -367.981779 0.0552 BFGS: 15 18:18:15 -367.984401 0.0337 BFGS: 16 18:18:15 -367.984954 0.0196 BFGS: 17 18:18:16 -367.985242 0.0102 BFGS: 18 18:18:16 -367.985371 0.0086 BFGS: 19 18:18:16 -367.985542 0.0126 BFGS: 20 18:18:17 -367.985700 0.0183 BFGS: 21 18:18:17 -367.985873 0.0187 BFGS: 22 18:18:18 -367.985994 0.0127 BFGS: 23 18:18:18 -367.986049 0.0050 BFGS: 24 18:18:18 -367.986063 0.0018 BFGS: 25 18:18:18 -367.986066 0.0007 BFGS: 26 18:18:18 -367.986066 0.0002 BFGS: 27 18:18:18 -367.986066 0.0000 BFGS: 28 18:18:19 -367.986066 0.0000 BFGS: 29 18:18:19 -367.986066 0.0000 BFGS: 30 18:18:19 -367.986066 0.0000 BFGS: 31 18:18:19 -367.986066 0.0000 BFGS: 32 18:18:19 -367.986066 0.0000 Minimization converged after 32 steps. Maximum force component: 1.4054090299661884e-09 eV/Angstrom Maximum stress component: 3.833862165907902e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10824584 0.10824584 0.10824584] [0.89175416 0.89175416 0.10824584] [0.89175416 0.10824584 0.89175416] [0.10824584 0.89175416 0.89175416] [0.60824584 0.60824584 0.60824584] [0.39175416 0.39175416 0.60824584] [0.39175416 0.60824584 0.39175416] [0.60824584 0.39175416 0.39175416] [0.06751506 0.06751506 0.2905803 ] [0.93248494 0.93248494 0.2905803 ] [0.93248494 0.06751506 0.7094197 ] [0.06751506 0.93248494 0.7094197 ] [0.2905803 0.06751506 0.06751506] [0.2905803 0.93248494 0.93248494] [0.7094197 0.93248494 0.06751506] [0.7094197 0.06751506 0.93248494] [0.06751506 0.2905803 0.06751506] [0.93248494 0.2905803 0.93248494] [0.06751506 0.7094197 0.93248494] [0.93248494 0.7094197 0.06751506] [0.56751506 0.56751506 0.7905803 ] [0.43248494 0.43248494 0.7905803 ] [0.43248494 0.56751506 0.2094197 ] [0.56751506 0.43248494 0.2094197 ] [0.7905803 0.56751506 0.56751506] [0.7905803 0.43248494 0.43248494] [0.2094197 0.43248494 0.56751506] [0.2094197 0.56751506 0.43248494] [0.56751506 0.7905803 0.56751506] [0.43248494 0.7905803 0.43248494] [0.56751506 0.2094197 0.43248494] [0.43248494 0.2094197 0.56751506] [0.52294988 0.86748085 0.73569085] [0.47705012 0.13251915 0.73569085] [0.47705012 0.86748085 0.26430915] [0.52294988 0.13251915 0.26430915] [0.73569085 0.52294988 0.86748085] [0.73569085 0.47705012 0.13251915] [0.26430915 0.47705012 0.86748085] [0.26430915 0.52294988 0.13251915] [0.86748085 0.73569085 0.52294988] [0.13251915 0.73569085 0.47705012] [0.86748085 0.26430915 0.47705012] [0.13251915 0.26430915 0.52294988] [0.86748085 0.52294988 0.73569085] [0.13251915 0.47705012 0.73569085] [0.86748085 0.47705012 0.26430915] [0.13251915 0.52294988 0.26430915] [0.52294988 0.73569085 0.86748085] [0.47705012 0.73569085 0.13251915] [0.47705012 0.26430915 0.86748085] [0.52294988 0.26430915 0.13251915] [0.73569085 0.86748085 0.52294988] [0.73569085 0.13251915 0.47705012] [0.26430915 0.86748085 0.47705012] [0.26430915 0.13251915 0.52294988] [0.02294988 0.36748085 0.23569085] [0.97705012 0.63251915 0.23569085] [0.97705012 0.36748085 0.76430915] [0.02294988 0.63251915 0.76430915] [0.23569085 0.02294988 0.36748085] [0.23569085 0.97705012 0.63251915] [0.76430915 0.97705012 0.36748085] [0.76430915 0.02294988 0.63251915] [0.36748085 0.23569085 0.02294988] [0.63251915 0.23569085 0.97705012] [0.36748085 0.76430915 0.97705012] [0.63251915 0.76430915 0.02294988] [0.36748085 0.02294988 0.23569085] [0.63251915 0.97705012 0.23569085] [0.36748085 0.97705012 0.76430915] [0.63251915 0.02294988 0.76430915] [0.02294988 0.23569085 0.36748085] [0.97705012 0.23569085 0.63251915] [0.97705012 0.76430915 0.36748085] [0.02294988 0.76430915 0.63251915] [0.23569085 0.36748085 0.02294988] [0.23569085 0.63251915 0.97705012] [0.76430915 0.36748085 0.97705012] [0.76430915 0.63251915 0.02294988]] cellpar = Cell([[12.426741964127617, -4.44262376151027e-33, -8.033761632797779e-33], [7.131665923183249e-32, 12.426741964127617, 3.159951212737647e-18], [-1.5034911060462428e-32, 3.1599512127378074e-18, 12.426741964127617]]) forces = [[-2.04228561e-31 -2.04228561e-31 -2.04228561e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.12924669e-10 9.12924669e-10 9.12924669e-10] [-9.12924669e-10 -9.12924669e-10 9.12924669e-10] [-9.12924669e-10 9.12924669e-10 -9.12924669e-10] [ 9.12924669e-10 -9.12924669e-10 -9.12924669e-10] [ 9.12924669e-10 9.12924669e-10 9.12924669e-10] [-9.12924669e-10 -9.12924669e-10 9.12924669e-10] [-9.12924669e-10 9.12924669e-10 -9.12924669e-10] [ 9.12924669e-10 -9.12924669e-10 -9.12924669e-10] [-1.40540903e-09 -1.40540903e-09 7.60328514e-10] [ 1.40540903e-09 1.40540903e-09 7.60328514e-10] [ 1.40540903e-09 -1.40540903e-09 -7.60328514e-10] [-1.40540903e-09 1.40540903e-09 -7.60328514e-10] [ 7.60328514e-10 -1.40540903e-09 -1.40540903e-09] [ 7.60328514e-10 1.40540903e-09 1.40540903e-09] [-7.60328514e-10 1.40540903e-09 -1.40540903e-09] [-7.60328514e-10 -1.40540903e-09 1.40540903e-09] [-1.40540903e-09 7.60328514e-10 -1.40540903e-09] [ 1.40540903e-09 7.60328514e-10 1.40540903e-09] [-1.40540903e-09 -7.60328514e-10 1.40540903e-09] [ 1.40540903e-09 -7.60328514e-10 -1.40540903e-09] [-1.40540903e-09 -1.40540903e-09 7.60328514e-10] [ 1.40540903e-09 1.40540903e-09 7.60328514e-10] [ 1.40540903e-09 -1.40540903e-09 -7.60328514e-10] [-1.40540903e-09 1.40540903e-09 -7.60328514e-10] [ 7.60328514e-10 -1.40540903e-09 -1.40540903e-09] [ 7.60328514e-10 1.40540903e-09 1.40540903e-09] [-7.60328514e-10 1.40540903e-09 -1.40540903e-09] [-7.60328514e-10 -1.40540903e-09 1.40540903e-09] [-1.40540903e-09 7.60328514e-10 -1.40540903e-09] [ 1.40540903e-09 7.60328514e-10 1.40540903e-09] [-1.40540903e-09 -7.60328514e-10 1.40540903e-09] [ 1.40540903e-09 -7.60328514e-10 -1.40540903e-09] [-3.55605954e-10 -1.34462488e-09 7.92321632e-10] [ 3.55605954e-10 1.34462488e-09 7.92321632e-10] [ 3.55605954e-10 -1.34462488e-09 -7.92321632e-10] [-3.55605954e-10 1.34462488e-09 -7.92321632e-10] [ 7.92321632e-10 -3.55605954e-10 -1.34462488e-09] [ 7.92321632e-10 3.55605954e-10 1.34462488e-09] [-7.92321632e-10 3.55605954e-10 -1.34462488e-09] [-7.92321632e-10 -3.55605954e-10 1.34462488e-09] [-1.34462488e-09 7.92321632e-10 -3.55605954e-10] [ 1.34462488e-09 7.92321632e-10 3.55605954e-10] [-1.34462488e-09 -7.92321632e-10 3.55605954e-10] [ 1.34462488e-09 -7.92321632e-10 -3.55605954e-10] [-1.34462488e-09 -3.55605954e-10 7.92321632e-10] [ 1.34462488e-09 3.55605954e-10 7.92321632e-10] [-1.34462488e-09 3.55605954e-10 -7.92321632e-10] [ 1.34462488e-09 -3.55605954e-10 -7.92321632e-10] [-3.55605954e-10 7.92321632e-10 -1.34462488e-09] [ 3.55605954e-10 7.92321632e-10 1.34462488e-09] [ 3.55605954e-10 -7.92321632e-10 -1.34462488e-09] [-3.55605954e-10 -7.92321632e-10 1.34462488e-09] [ 7.92321632e-10 -1.34462488e-09 -3.55605954e-10] [ 7.92321632e-10 1.34462488e-09 3.55605954e-10] [-7.92321632e-10 -1.34462488e-09 3.55605954e-10] [-7.92321632e-10 1.34462488e-09 -3.55605954e-10] [-3.55605954e-10 -1.34462488e-09 7.92321632e-10] [ 3.55605954e-10 1.34462488e-09 7.92321632e-10] [ 3.55605954e-10 -1.34462488e-09 -7.92321632e-10] [-3.55605954e-10 1.34462488e-09 -7.92321632e-10] [ 7.92321632e-10 -3.55605954e-10 -1.34462488e-09] [ 7.92321632e-10 3.55605954e-10 1.34462488e-09] [-7.92321632e-10 3.55605954e-10 -1.34462488e-09] [-7.92321632e-10 -3.55605954e-10 1.34462488e-09] [-1.34462488e-09 7.92321632e-10 -3.55605954e-10] [ 1.34462488e-09 7.92321632e-10 3.55605954e-10] [-1.34462488e-09 -7.92321632e-10 3.55605954e-10] [ 1.34462488e-09 -7.92321632e-10 -3.55605954e-10] [-1.34462488e-09 -3.55605954e-10 7.92321632e-10] [ 1.34462488e-09 3.55605954e-10 7.92321632e-10] [-1.34462488e-09 3.55605954e-10 -7.92321632e-10] [ 1.34462488e-09 -3.55605954e-10 -7.92321632e-10] [-3.55605954e-10 7.92321632e-10 -1.34462488e-09] [ 3.55605954e-10 7.92321632e-10 1.34462488e-09] [ 3.55605954e-10 -7.92321632e-10 -1.34462488e-09] [-3.55605954e-10 -7.92321632e-10 1.34462488e-09] [ 7.92321632e-10 -1.34462488e-09 -3.55605954e-10] [ 7.92321632e-10 1.34462488e-09 3.55605954e-10] [-7.92321632e-10 -1.34462488e-09 3.55605954e-10] [-7.92321632e-10 1.34462488e-09 -3.55605954e-10]] stress = [-3.83386217e-11 -3.83386217e-11 -3.83386217e-11 -4.89872929e-27 -4.25700957e-34 -6.09191584e-50] energy per atom = -4.487634953045196 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0