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 13:03:42 -21.778123 5.768430 BFGS: 1 13:03:42 -22.571357 5.359899 BFGS: 2 13:03:42 -23.286580 4.736005 BFGS: 3 13:03:42 -23.893980 3.861740 BFGS: 4 13:03:42 -24.351235 2.672785 BFGS: 5 13:03:42 -24.611301 1.199455 BFGS: 6 13:03:42 -24.650187 0.398095 BFGS: 7 13:03:42 -24.654131 0.215275 BFGS: 8 13:03:42 -24.655676 0.255883 BFGS: 9 13:03:42 -24.652040 1.042368 BFGS: 10 13:03:42 -24.742473 0.816872 BFGS: 11 13:03:42 -24.748052 1.200482 BFGS: 12 13:03:42 -24.748588 1.174655 BFGS: 13 13:03:42 -24.750556 1.150941 BFGS: 14 13:03:42 -24.754574 1.149003 BFGS: 15 13:03:42 -24.768292 1.201965 BFGS: 16 13:03:42 -24.809585 1.469947 BFGS: 17 13:03:42 -24.857578 2.326169 BFGS: 18 13:03:42 -24.908029 3.258581 BFGS: 19 13:03:42 -24.959630 4.290635 BFGS: 20 13:03:42 -25.010549 5.414075 BFGS: 21 13:03:42 -25.062091 6.664861 BFGS: 22 13:03:42 -25.116316 8.143952 BFGS: 23 13:03:42 -25.175186 10.022020 BFGS: 24 13:03:42 -25.251637 12.080291 BFGS: 25 13:03:42 -25.356282 14.257540 BFGS: 26 13:03:42 -25.499437 16.537878 BFGS: 27 13:03:42 -25.697851 18.836544 BFGS: 28 13:03:42 -25.969322 21.041357 BFGS: 29 13:03:42 -26.345855 22.894659 BFGS: 30 13:03:43 -26.862931 24.129215 BFGS: 31 13:03:43 -27.614492 22.858791 BFGS: 32 13:03:43 -28.453006 20.053132 BFGS: 33 13:03:43 -29.329862 8.617644 BFGS: 34 13:03:43 -29.748194 12.239036 BFGS: 35 13:03:43 -30.749211 6.383098 BFGS: 36 13:03:43 -31.303231 3.905486 BFGS: 37 13:03:43 -31.645677 2.358282 BFGS: 38 13:03:43 -31.771006 0.576154 BFGS: 39 13:03:43 -31.773457 0.355560 BFGS: 40 13:03:43 -31.774670 0.009186 BFGS: 41 13:03:43 -31.774671 0.000423 BFGS: 42 13:03:43 -31.774671 0.000193 BFGS: 43 13:03:43 -31.774671 0.000001 BFGS: 44 13:03:43 -31.774671 0.000000 BFGS: 45 13:03:43 -31.774671 0.000000 Minimization converged after 45 steps. Maximum force component: 1.767370684887691e-10 eV/Angstrom Maximum stress component: 1.936849157467092e-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([[4.145820101086579, -1.303755021475807e-17, 1.3007839557118476e-35], [-2.0729100505432894, 3.5903855270611458, 2.2082986891071765e-34], [1.0330967800512267e-33, -5.376004497316416e-34, 4.810040367235763]]) forces = [[ 3.79587266e-44 -1.97528720e-44 1.76733691e-10] [ 3.79587266e-44 -1.97528720e-44 1.76733691e-10] [-3.79594520e-44 1.97532495e-44 -1.76737068e-10] [-3.79594520e-44 1.97532495e-44 -1.76737068e-10]] stress = [-1.93684916e-11 -1.93684916e-11 1.60657482e-11 3.56862290e-34 6.18103618e-34 1.48482923e-27] energy per atom = -7.943667699727025 =============================================== 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.