element(s): ['Mo', 'Se'] AFLOW prototype label: AB2_hR3_160_a_2a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3361778', '6.0737111', '0.66674444', '0.25067841', '0.416092'] model name: Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Se', 'Se'] representative atom coordinates = [[0. 0. 0.66674444] [0. 0. 0.25067841] [0. 0. 0.416092 ]] spacegroup = 160 cell = [[3.3362, 0, 0], [-1.6681, 2.8892339521056, 0], [0, 0, 20.263]] ========================================= Step Time Energy fmax BFGS: 0 16:22:33 -46.235728 1.236041 BFGS: 1 16:22:33 -46.311819 1.073491 BFGS: 2 16:22:33 -46.451395 0.930770 BFGS: 3 16:22:33 -46.524511 0.794367 BFGS: 4 16:22:33 -46.575756 0.659341 BFGS: 5 16:22:33 -46.619870 0.624705 BFGS: 6 16:22:33 -46.659534 0.589206 BFGS: 7 16:22:34 -46.693564 0.432017 BFGS: 8 16:22:34 -46.626629 1.841658 BFGS: 9 16:22:34 -46.713293 0.249672 BFGS: 10 16:22:34 -46.720254 0.188544 BFGS: 11 16:22:34 -46.731085 0.791763 BFGS: 12 16:22:34 -46.741366 1.126794 BFGS: 13 16:22:34 -46.690614 2.253197 BFGS: 14 16:22:34 -46.750715 1.423714 BFGS: 15 16:22:34 -46.754574 1.590637 BFGS: 16 16:22:35 -46.756312 1.829779 BFGS: 17 16:22:35 -46.757140 1.756504 BFGS: 18 16:22:35 -46.757348 1.728943 BFGS: 19 16:22:35 -46.757429 1.699602 BFGS: 20 16:22:35 -46.757432 1.696627 BFGS: 21 16:22:35 -46.757436 1.695402 BFGS: 22 16:22:35 -46.757541 1.674344 BFGS: 23 16:22:35 -46.757728 1.651275 BFGS: 24 16:22:35 -46.758295 1.606343 BFGS: 25 16:22:35 -46.759657 1.537634 BFGS: 26 16:22:36 -46.763132 1.427157 BFGS: 27 16:22:36 -46.771621 1.269051 BFGS: 28 16:22:36 -46.793706 1.068510 BFGS: 29 16:22:36 -46.836484 0.914938 BFGS: 30 16:22:36 -46.881920 0.876038 BFGS: 31 16:22:36 -46.927164 0.909842 BFGS: 32 16:22:36 -46.966764 0.807254 BFGS: 33 16:22:36 -46.993746 0.531236 BFGS: 34 16:22:36 -47.001838 0.280244 BFGS: 35 16:22:36 -47.005577 0.090184 BFGS: 36 16:22:36 -47.006771 0.028345 BFGS: 37 16:22:37 -47.006798 0.001502 BFGS: 38 16:22:37 -47.006798 0.000037 BFGS: 39 16:22:37 -47.006798 0.000004 BFGS: 40 16:22:37 -47.006798 0.000000 BFGS: 41 16:22:37 -47.006798 0.000000 Minimization converged after 41 steps. Maximum force component: 1.5950172331640386e-10 eV/Angstrom Maximum stress component: 8.098554672691248e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[1.28057472e-17 2.56114944e-17 6.66727172e-01] [6.66666667e-01 3.33333333e-01 6.05055525e-05] [3.33333333e-01 6.66666667e-01 3.33393839e-01] [2.87935867e-17 5.75871733e-17 2.52321209e-01] [6.66666667e-01 3.33333333e-01 5.85654542e-01] [3.33333333e-01 6.66666667e-01 9.18987875e-01] [2.24373698e-17 4.48747396e-17 4.14466469e-01] [6.66666667e-01 3.33333333e-01 7.47799802e-01] [3.33333333e-01 6.66666667e-01 8.11331358e-02]] cellpar = Cell([[3.222636578171172, -7.460723825657997e-18, -3.5829294725632147e-16], [-1.611318289085586, 2.7908851438611912, -1.0464653282675672e-16], [-2.2200805847699175e-15, -1.6720902481114903e-15, 21.2256481791099]]) forces = [[ 3.79311068e-27 2.85684376e-27 -3.62650046e-11] [ 3.79311068e-27 2.85684376e-27 -3.62650046e-11] [ 3.79311068e-27 2.85684376e-27 -3.62650046e-11] [ 1.28898381e-26 9.70819384e-27 -1.23236594e-10] [ 1.28898381e-26 9.70819384e-27 -1.23236594e-10] [ 1.28898381e-26 9.70819384e-27 -1.23236594e-10] [-1.66829619e-26 -1.25650474e-26 1.59501723e-10] [-1.66829619e-26 -1.25650474e-26 1.59501723e-10] [-1.66829619e-26 -1.25650474e-26 1.59501723e-10]] stress = [-8.09855467e-12 -8.09855467e-12 -7.64588082e-12 -1.48661133e-26 2.16000888e-26 1.84648344e-28] energy per atom = -5.222977564890446 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0