element(s): ['Br', 'Cs', 'F'] AFLOW prototype label: ABC_tI12_139_e_e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4172', '4.5202617', '0.93941871', '0.66744265', '0.81569428'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Cs', 'F'] representative atom coordinates = [[0. 0. 0.93941871] [0. 0. 0.66744265] [0. 0. 0.81569428]] spacegroup = 139 cell = [[4.4172, 0, 0], [0, 4.4172, 0], [0, 0, 19.9669]] ========================================= Step Time Energy fmax BFGS: 0 11:18:16 -50.757412 4.0916 BFGS: 1 11:18:16 -51.677878 3.2545 BFGS: 2 11:18:16 -52.333791 3.7882 BFGS: 3 11:18:16 -52.779119 4.0562 BFGS: 4 11:18:16 -53.149545 4.2267 BFGS: 5 11:18:16 -53.486246 4.3515 BFGS: 6 11:18:16 -53.807300 4.4526 BFGS: 7 11:18:16 -54.122312 4.5445 BFGS: 8 11:18:16 -54.436437 4.6270 BFGS: 9 11:18:16 -54.752345 4.7050 BFGS: 10 11:18:16 -55.070072 4.7829 BFGS: 11 11:18:16 -55.398048 4.8535 BFGS: 12 11:18:16 -55.754863 4.9289 BFGS: 13 11:18:16 -56.159229 5.0156 BFGS: 14 11:18:16 -56.615123 5.0850 BFGS: 15 11:18:16 -57.110978 5.0999 BFGS: 16 11:18:16 -57.625730 5.0145 BFGS: 17 11:18:16 -58.109573 4.7697 BFGS: 18 11:18:16 -58.513742 4.3461 BFGS: 19 11:18:16 -58.818942 3.8032 BFGS: 20 11:18:16 -59.040235 3.2336 BFGS: 21 11:18:16 -59.197335 2.6980 BFGS: 22 11:18:16 -59.315803 2.2274 BFGS: 23 11:18:16 -59.420672 1.8319 BFGS: 24 11:18:16 -59.524714 1.5010 BFGS: 25 11:18:16 -59.632184 1.2212 BFGS: 26 11:18:16 -59.743827 1.2535 BFGS: 27 11:18:16 -59.859242 1.3418 BFGS: 28 11:18:16 -59.977207 1.4055 BFGS: 29 11:18:16 -60.097009 1.4470 BFGS: 30 11:18:16 -60.217384 1.4676 BFGS: 31 11:18:17 -60.336996 1.4666 BFGS: 32 11:18:17 -60.454381 1.4433 BFGS: 33 11:18:17 -60.567890 1.3961 BFGS: 34 11:18:17 -60.675727 1.3214 BFGS: 35 11:18:17 -60.775929 1.2154 BFGS: 36 11:18:17 -60.866374 1.0714 BFGS: 37 11:18:17 -60.944836 0.8801 BFGS: 38 11:18:17 -61.009486 0.9442 BFGS: 39 11:18:17 -61.059272 0.9754 BFGS: 40 11:18:17 -61.092616 0.7723 BFGS: 41 11:18:17 -61.133267 0.5701 BFGS: 42 11:18:17 -61.155595 0.3095 BFGS: 43 11:18:17 -61.165401 0.3485 BFGS: 44 11:18:17 -61.172839 0.3050 BFGS: 45 11:18:17 -61.176274 0.1446 BFGS: 46 11:18:17 -61.177298 0.0359 BFGS: 47 11:18:17 -61.177507 0.0161 BFGS: 48 11:18:17 -61.177542 0.0075 BFGS: 49 11:18:17 -61.177548 0.0017 BFGS: 50 11:18:17 -61.177549 0.0003 BFGS: 51 11:18:17 -61.177549 0.0000 BFGS: 52 11:18:17 -61.177549 0.0000 BFGS: 53 11:18:17 -61.177549 0.0000 BFGS: 54 11:18:17 -61.177549 0.0000 BFGS: 55 11:18:17 -61.177549 0.0000 BFGS: 56 11:18:17 -61.177549 0.0000 Minimization converged after 56 steps. Maximum force component: 3.3030279922691432e-09 eV/Angstrom Maximum stress component: 1.21118123930934e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F'] basis = [[1.50136489e-33 6.47694457e-32 9.30600134e-01] [1.63242076e-33 0.00000000e+00 6.93998658e-02] [5.00000000e-01 5.00000000e-01 4.30600134e-01] [5.00000000e-01 5.00000000e-01 5.69399866e-01] [2.85178456e-33 1.07949076e-32 6.48056892e-01] [6.24024107e-33 4.58783574e-32 3.51943108e-01] [5.00000000e-01 5.00000000e-01 1.48056892e-01] [5.00000000e-01 5.00000000e-01 8.51943108e-01] [2.88922405e-33 5.39745381e-32 8.25419823e-01] [3.24135514e-33 9.44554417e-33 1.74580177e-01] [5.00000000e-01 5.00000000e-01 3.25419823e-01] [5.00000000e-01 5.00000000e-01 6.74580177e-01]] cellpar = Cell([[4.567320844078802, 7.85178835843443e-36, -9.585426992313036e-32], [1.8413596255202247e-36, 4.567320844078801, -7.109598578525732e-17], [-3.441261678018688e-32, -2.0753175321482828e-16, 16.66019349833449]]) forces = [[-5.62965759e-32 2.76795550e-26 -2.22204486e-09] [-1.12593152e-31 -2.76796113e-26 2.22204486e-09] [-8.44448638e-32 2.76794424e-26 -2.22204486e-09] [-1.12593152e-31 -2.76794987e-26 2.22204486e-09] [-5.56242284e-42 -3.35452364e-26 2.69293793e-09] [-2.81482879e-32 3.35452364e-26 -2.69293793e-09] [-5.56242284e-42 -3.35452364e-26 2.69293793e-09] [ 5.56242284e-42 3.35452364e-26 -2.69293793e-09] [-1.75926800e-33 -4.11449717e-26 3.30302799e-09] [ 6.82260002e-42 4.11449717e-26 -3.30302799e-09] [-6.82260002e-42 -4.11449717e-26 3.30302799e-09] [ 6.82260002e-42 4.11449717e-26 -3.30302799e-09]] stress = [-4.19656139e-12 -4.19656139e-12 1.21118124e-11 -1.59319160e-26 8.09932641e-34 -1.07392921e-48] energy per atom = -5.098129087258597 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0