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 19:02:57 -50.757412 4.091572 BFGS: 1 19:02:57 -51.677878 3.254511 BFGS: 2 19:02:57 -52.333791 3.788152 BFGS: 3 19:02:57 -52.779119 4.056230 BFGS: 4 19:02:57 -53.149545 4.226674 BFGS: 5 19:02:57 -53.486246 4.351539 BFGS: 6 19:02:57 -53.807300 4.452603 BFGS: 7 19:02:57 -54.122312 4.544453 BFGS: 8 19:02:57 -54.436437 4.627006 BFGS: 9 19:02:57 -54.752345 4.704994 BFGS: 10 19:02:57 -55.070072 4.782936 BFGS: 11 19:02:57 -55.398048 4.853480 BFGS: 12 19:02:57 -55.754863 4.928871 BFGS: 13 19:02:57 -56.159229 5.015642 BFGS: 14 19:02:57 -56.615123 5.084999 BFGS: 15 19:02:57 -57.110978 5.099868 BFGS: 16 19:02:57 -57.625730 5.014496 BFGS: 17 19:02:57 -58.109573 4.769738 BFGS: 18 19:02:57 -58.513742 4.346063 BFGS: 19 19:02:57 -58.818942 3.803228 BFGS: 20 19:02:57 -59.040235 3.233618 BFGS: 21 19:02:57 -59.197335 2.698001 BFGS: 22 19:02:57 -59.315803 2.227385 BFGS: 23 19:02:57 -59.420672 1.831940 BFGS: 24 19:02:57 -59.524714 1.501002 BFGS: 25 19:02:57 -59.632184 1.221198 BFGS: 26 19:02:57 -59.743827 1.253476 BFGS: 27 19:02:57 -59.859242 1.341834 BFGS: 28 19:02:57 -59.977207 1.405503 BFGS: 29 19:02:57 -60.097009 1.446968 BFGS: 30 19:02:57 -60.217384 1.467570 BFGS: 31 19:02:57 -60.336996 1.466551 BFGS: 32 19:02:57 -60.454381 1.443283 BFGS: 33 19:02:57 -60.567890 1.396066 BFGS: 34 19:02:57 -60.675727 1.321402 BFGS: 35 19:02:57 -60.775929 1.215365 BFGS: 36 19:02:57 -60.866374 1.071374 BFGS: 37 19:02:57 -60.944836 0.880053 BFGS: 38 19:02:57 -61.009486 0.944164 BFGS: 39 19:02:57 -61.059272 0.975426 BFGS: 40 19:02:57 -61.092616 0.772314 BFGS: 41 19:02:57 -61.133267 0.570076 BFGS: 42 19:02:57 -61.155595 0.309475 BFGS: 43 19:02:57 -61.165401 0.348458 BFGS: 44 19:02:57 -61.172839 0.304987 BFGS: 45 19:02:57 -61.176274 0.144575 BFGS: 46 19:02:57 -61.177298 0.035926 BFGS: 47 19:02:57 -61.177507 0.016057 BFGS: 48 19:02:57 -61.177542 0.007474 BFGS: 49 19:02:57 -61.177548 0.001666 BFGS: 50 19:02:57 -61.177549 0.000307 BFGS: 51 19:02:57 -61.177549 0.000050 BFGS: 52 19:02:57 -61.177549 0.000017 BFGS: 53 19:02:57 -61.177549 0.000003 BFGS: 54 19:02:57 -61.177549 0.000000 BFGS: 55 19:02:57 -61.177549 0.000000 BFGS: 56 19:02:57 -61.177549 0.000000 Minimization converged after 56 steps. Maximum force component: 3.302977558797518e-09 eV/Angstrom Maximum stress component: 1.211336110186456e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F'] basis = [[0.00000000e+00 4.31796305e-32 9.30600134e-01] [0.00000000e+00 0.00000000e+00 6.93998658e-02] [5.00000000e-01 5.00000000e-01 4.30600134e-01] [5.00000000e-01 5.00000000e-01 5.69399866e-01] [0.00000000e+00 4.31796305e-32 6.48056892e-01] [1.53735853e-33 3.23847229e-32 3.51943108e-01] [5.00000000e-01 5.00000000e-01 1.48056892e-01] [5.00000000e-01 5.00000000e-01 8.51943108e-01] [0.00000000e+00 0.00000000e+00 8.25419823e-01] [0.00000000e+00 0.00000000e+00 1.74580177e-01] [5.00000000e-01 5.00000000e-01 3.25419823e-01] [5.00000000e-01 5.00000000e-01 6.74580177e-01]] cellpar = Cell([[4.567320844078801, 1.032417917541431e-35, -2.7351948158211825e-31], [1.5258967611656558e-35, 4.567320844078799, 2.1691804392884198e-16], [1.7103370479851282e-32, 9.727211519832282e-16, 16.6601934983345]]) forces = [[ 1.40741440e-31 -1.29723053e-25 -2.22181792e-09] [-2.67408735e-31 1.29722941e-25 2.22181792e-09] [ 1.68889728e-31 -1.29723053e-25 -2.22181792e-09] [-2.25186303e-31 1.29722941e-25 2.22181792e-09] [ 1.12593152e-31 1.57229865e-25 2.69294028e-09] [-4.22224319e-32 -1.57229865e-25 -2.69294028e-09] [ 1.97038016e-31 1.57229865e-25 2.69294028e-09] [ 2.81482879e-32 -1.57229865e-25 -2.69294028e-09] [ 1.05556080e-32 1.92847482e-25 3.30297756e-09] [ 1.75926800e-32 -1.92847482e-25 -3.30297756e-09] [ 1.71528630e-32 1.92847482e-25 3.30297756e-09] [ 1.40741440e-32 -1.92847482e-25 -3.30297756e-09]] stress = [-4.19747508e-12 -4.19747508e-12 1.21133611e-11 7.44381737e-27 -9.71919169e-34 -6.41286834e-49] energy per atom = -5.098129087258598 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0