element(s): ['As', 'Ga'] 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: ['4.0406', '1.6485423', '0.37393522', '6.478279e-05'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['As', 'Ga'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 3.7393522e-01] [3.3333333e-01 6.6666667e-01 6.4782790e-05]] spacegroup = 186 cell = [[4.0406, 0, 0], [-2.0203, 3.4992622465314, 0], [0, 0, 6.6611]] ========================================= Step Time Energy fmax BFGS: 0 11:53:28 -23.516551 6.389518 BFGS: 1 11:53:28 -24.391843 5.978365 BFGS: 2 11:53:28 -25.190093 5.334560 BFGS: 3 11:53:28 -25.881484 4.423961 BFGS: 4 11:53:28 -26.421594 3.169763 BFGS: 5 11:53:28 -26.754226 1.506879 BFGS: 6 11:53:28 -26.824347 0.446643 BFGS: 7 11:53:28 -26.829846 0.102322 BFGS: 8 11:53:28 -26.829995 0.060278 BFGS: 9 11:53:28 -26.830284 0.089698 BFGS: 10 11:53:28 -26.837021 0.836293 BFGS: 11 11:53:28 -26.782221 2.858478 BFGS: 12 11:53:28 -26.865539 0.852065 BFGS: 13 11:53:28 -26.879945 0.573452 BFGS: 14 11:53:28 -26.931349 1.713709 BFGS: 15 11:53:28 -26.981674 2.893971 BFGS: 16 11:53:28 -27.029305 4.093281 BFGS: 17 11:53:29 -27.073956 5.304072 BFGS: 18 11:53:29 -27.118547 6.504430 BFGS: 19 11:53:29 -27.170355 7.661606 BFGS: 20 11:53:29 -27.235010 8.768694 BFGS: 21 11:53:29 -27.318190 9.821853 BFGS: 22 11:53:29 -27.422301 10.825608 BFGS: 23 11:53:29 -27.548330 11.790344 BFGS: 24 11:53:29 -27.702171 12.683319 BFGS: 25 11:53:29 -27.886554 13.503687 BFGS: 26 11:53:29 -28.104157 14.222266 BFGS: 27 11:53:29 -28.360702 14.788235 BFGS: 28 11:53:29 -28.668869 15.115723 BFGS: 29 11:53:29 -29.050771 15.320039 BFGS: 30 11:53:29 -29.577754 16.320573 BFGS: 31 11:53:29 -30.484928 16.636146 BFGS: 32 11:53:29 -32.346731 12.320756 BFGS: 33 11:53:29 -33.279035 8.972708 BFGS: 34 11:53:29 -33.955722 7.965849 BFGS: 35 11:53:29 -34.523090 5.639508 BFGS: 36 11:53:29 -34.887878 4.321427 BFGS: 37 11:53:29 -35.041210 0.805077 BFGS: 38 11:53:29 -35.052484 0.602061 BFGS: 39 11:53:29 -35.056719 0.082646 BFGS: 40 11:53:29 -35.056876 0.046526 BFGS: 41 11:53:29 -35.056890 0.003950 BFGS: 42 11:53:29 -35.056890 0.000034 BFGS: 43 11:53:29 -35.056890 0.000001 BFGS: 44 11:53:29 -35.056890 0.000000 Minimization converged after 44 steps. Maximum force component: 1.1232878708081467e-08 eV/Angstrom Maximum stress component: 1.6033383752114104e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['As', 'As', 'Ga', 'Ga'] basis = [[0.33333333 0.66666667 0.437 ] [0.66666666 0.33333334 0.937 ] [0.33333333 0.66666667 0.937 ] [0.66666666 0.33333334 0.437 ]] cellpar = Cell([[3.985517485877486, 8.177521109508776e-18, -2.8078582817336327e-35], [-1.992758742938743, 3.4515593899969916, -4.00796500352778e-35], [6.255444848471496e-35, -3.857445486455071e-36, 4.623306656832411]]) forces = [[-1.51983507e-43 9.37212470e-45 -1.12328759e-08] [-1.51983507e-43 9.37212470e-45 -1.12328759e-08] [-6.28803786e-30 3.63040035e-30 1.12328787e-08] [ 9.43205680e-30 -1.81520018e-30 1.12328787e-08]] stress = [ 1.60333838e-10 1.60333838e-10 1.51663415e-10 1.28736340e-34 -3.91190119e-45 6.70449989e-26] energy per atom = -8.764222539110953 =============================================== 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.