element(s): ['In', 'P'] AFLOW prototype label: AB_hP4_186_b_b Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1942', '1.6411473', '0.99814226', '0.37285774'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['In', 'P'] representative atom coordinates = [[0.33333333 0.66666667 0.99814226] [0.33333333 0.66666667 0.37285774]] spacegroup = 186 cell = [[4.1942, 0, 0], [-2.0971, 3.6322837485527, 0], [0, 0, 6.8833]] ========================================= Step Time Energy fmax BFGS: 0 15:46:12 -21.778123 5.7684 BFGS: 1 15:46:12 -22.571357 5.3599 BFGS: 2 15:46:12 -23.286580 4.7360 BFGS: 3 15:46:12 -23.893980 3.8617 BFGS: 4 15:46:12 -24.351235 2.6728 BFGS: 5 15:46:12 -24.611301 1.1995 BFGS: 6 15:46:12 -24.650187 0.3981 BFGS: 7 15:46:12 -24.654131 0.2153 BFGS: 8 15:46:12 -24.655676 0.2559 BFGS: 9 15:46:12 -24.652040 1.0424 BFGS: 10 15:46:12 -24.742473 0.8169 BFGS: 11 15:46:12 -24.748052 1.2005 BFGS: 12 15:46:12 -24.748588 1.1747 BFGS: 13 15:46:12 -24.750556 1.1509 BFGS: 14 15:46:12 -24.754574 1.1490 BFGS: 15 15:46:12 -24.768292 1.2020 BFGS: 16 15:46:12 -24.809585 1.4699 BFGS: 17 15:46:12 -24.857578 2.3262 BFGS: 18 15:46:12 -24.908029 3.2586 BFGS: 19 15:46:12 -24.959630 4.2906 BFGS: 20 15:46:12 -25.010549 5.4141 BFGS: 21 15:46:12 -25.062091 6.6649 BFGS: 22 15:46:12 -25.116316 8.1440 BFGS: 23 15:46:12 -25.175186 10.0220 BFGS: 24 15:46:12 -25.251637 12.0803 BFGS: 25 15:46:12 -25.356282 14.2575 BFGS: 26 15:46:12 -25.499437 16.5379 BFGS: 27 15:46:12 -25.697851 18.8365 BFGS: 28 15:46:12 -25.969322 21.0414 BFGS: 29 15:46:12 -26.345855 22.8947 BFGS: 30 15:46:12 -26.862931 24.1292 BFGS: 31 15:46:12 -27.614492 22.8588 BFGS: 32 15:46:12 -28.453006 20.0531 BFGS: 33 15:46:12 -29.329862 8.6176 BFGS: 34 15:46:12 -29.748194 12.2390 BFGS: 35 15:46:12 -30.749211 6.3831 BFGS: 36 15:46:12 -31.303231 3.9055 BFGS: 37 15:46:12 -31.645677 2.3583 BFGS: 38 15:46:12 -31.771006 0.5762 BFGS: 39 15:46:12 -31.773457 0.3556 BFGS: 40 15:46:12 -31.774670 0.0092 BFGS: 41 15:46:12 -31.774671 0.0004 BFGS: 42 15:46:12 -31.774671 0.0002 BFGS: 43 15:46:12 -31.774671 0.0000 BFGS: 44 15:46:12 -31.774671 0.0000 BFGS: 45 15:46:13 -31.774671 0.0000 Minimization converged after 45 steps. Maximum force component: 1.7672434425141523e-10 eV/Angstrom Maximum stress component: 1.936862151164022e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['In', 'In', 'P', 'P'] basis = [[0.33333333 0.66666667 0.9355 ] [0.66666666 0.33333334 0.4355 ] [0.33333333 0.66666667 0.4355 ] [0.66666666 0.33333334 0.9355 ]] cellpar = Cell([[4.145820101086578, 3.5402953608784966e-17, -4.5710788156017364e-35], [-2.072910050543289, 3.5903855270611467, -2.3488234959898928e-34], [7.947964406145005e-37, 8.160307212612514e-34, 4.8100403672357634]]) forces = [[ 1.36269808e-31 -2.36026231e-31 1.76721751e-10] [ 2.92009646e-47 2.99811159e-44 1.76721751e-10] [ 2.45285655e-30 -4.72052463e-31 -1.76724344e-10] [-2.45285655e-30 4.72052463e-31 -1.76724344e-10]] stress = [-1.93686215e-11 -1.93686215e-11 1.60686423e-11 8.59525156e-45 1.61999421e-45 -2.05510164e-27] energy per atom = -7.943667699727026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP4_186_b_b, while relaxed is AB_hP4_194_c_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.