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 15:40:29 -23.516551 6.3895 BFGS: 1 15:40:29 -24.391843 5.9784 BFGS: 2 15:40:29 -25.190093 5.3346 BFGS: 3 15:40:29 -25.881484 4.4240 BFGS: 4 15:40:29 -26.421594 3.1698 BFGS: 5 15:40:29 -26.754226 1.5069 BFGS: 6 15:40:29 -26.824347 0.4466 BFGS: 7 15:40:29 -26.829846 0.1023 BFGS: 8 15:40:29 -26.829995 0.0603 BFGS: 9 15:40:29 -26.830284 0.0897 BFGS: 10 15:40:29 -26.837021 0.8363 BFGS: 11 15:40:29 -26.782221 2.8585 BFGS: 12 15:40:29 -26.865539 0.8521 BFGS: 13 15:40:29 -26.879945 0.5735 BFGS: 14 15:40:29 -26.931349 1.7137 BFGS: 15 15:40:29 -26.981674 2.8940 BFGS: 16 15:40:29 -27.029305 4.0933 BFGS: 17 15:40:29 -27.073956 5.3041 BFGS: 18 15:40:29 -27.118547 6.5044 BFGS: 19 15:40:29 -27.170355 7.6616 BFGS: 20 15:40:29 -27.235010 8.7687 BFGS: 21 15:40:29 -27.318190 9.8219 BFGS: 22 15:40:29 -27.422301 10.8256 BFGS: 23 15:40:29 -27.548330 11.7903 BFGS: 24 15:40:29 -27.702171 12.6833 BFGS: 25 15:40:29 -27.886554 13.5037 BFGS: 26 15:40:29 -28.104157 14.2223 BFGS: 27 15:40:29 -28.360702 14.7882 BFGS: 28 15:40:29 -28.668869 15.1157 BFGS: 29 15:40:29 -29.050771 15.3200 BFGS: 30 15:40:29 -29.577754 16.3206 BFGS: 31 15:40:29 -30.484928 16.6361 BFGS: 32 15:40:29 -32.346731 12.3208 BFGS: 33 15:40:29 -33.279035 8.9727 BFGS: 34 15:40:29 -33.955722 7.9658 BFGS: 35 15:40:29 -34.523090 5.6395 BFGS: 36 15:40:29 -34.887878 4.3214 BFGS: 37 15:40:29 -35.041210 0.8051 BFGS: 38 15:40:29 -35.052484 0.6021 BFGS: 39 15:40:29 -35.056719 0.0826 BFGS: 40 15:40:29 -35.056876 0.0465 BFGS: 41 15:40:29 -35.056890 0.0039 BFGS: 42 15:40:29 -35.056890 0.0000 BFGS: 43 15:40:29 -35.056890 0.0000 BFGS: 44 15:40:29 -35.056890 0.0000 Minimization converged after 44 steps. Maximum force component: 1.1232829745972143e-08 eV/Angstrom Maximum stress component: 1.6033156119203618e-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([[3.985517485877485, 4.9573910526973323e-17, -1.250005049822853e-35], [-1.9927587429387426, 3.4515593899969916, 1.179992955284107e-35], [6.148265477038125e-36, 1.2792135173901655e-34, 4.623306656832411]]) forces = [[-2.62001578e-31 4.53800044e-31 -1.12328274e-08] [-1.49378810e-44 -3.10798865e-43 -1.12328274e-08] [ 2.09601262e-30 3.10825002e-43 1.12328297e-08] [-1.04800631e-30 1.81520018e-30 1.12328297e-08]] stress = [ 1.60331561e-10 1.60331561e-10 1.51662968e-10 6.36342028e-45 -3.56764611e-33 -6.02427379e-27] energy per atom = -8.764222539110952 =============================================== 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.