element(s): ['Ga', 'N'] AFLOW prototype label: AB_hP4_194_c_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1989', '2.3743162'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'N'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0. 0. 0.25 ]] spacegroup = 194 cell = [[3.1989, 0, 0], [-1.59945, 2.770328664166, 0], [0, 0, 7.5952]] ========================================= Step Time Energy fmax BFGS: 0 15:50:18 -23.442966 7.8433 BFGS: 1 15:50:18 -24.049531 3.8952 BFGS: 2 15:50:18 -24.364826 2.1200 BFGS: 3 15:50:18 -24.481371 2.2300 BFGS: 4 15:50:18 -24.576535 2.3583 BFGS: 5 15:50:18 -24.672543 2.4994 BFGS: 6 15:50:18 -24.771406 2.6519 BFGS: 7 15:50:18 -24.854265 2.8100 BFGS: 8 15:50:18 -25.081329 3.0282 BFGS: 9 15:50:18 -25.270480 3.2513 BFGS: 10 15:50:18 -25.464105 3.4965 BFGS: 11 15:50:18 -25.654072 3.7545 BFGS: 12 15:50:18 -25.852765 4.1008 BFGS: 13 15:50:18 -26.065660 4.3950 BFGS: 14 15:50:18 -26.293599 4.7120 BFGS: 15 15:50:18 -26.537942 5.0545 BFGS: 16 15:50:18 -26.800115 5.4253 BFGS: 17 15:50:18 -27.081636 5.8273 BFGS: 18 15:50:19 -27.384151 6.2635 BFGS: 19 15:50:19 -27.709463 6.7371 BFGS: 20 15:50:19 -28.059545 7.2517 BFGS: 21 15:50:19 -28.438285 7.8768 BFGS: 22 15:50:19 -28.848557 8.5043 BFGS: 23 15:50:19 -29.291289 9.1774 BFGS: 24 15:50:19 -29.769344 9.9087 BFGS: 25 15:50:19 -30.285746 10.7065 BFGS: 26 15:50:19 -30.844114 11.5888 BFGS: 27 15:50:19 -31.448838 12.5422 BFGS: 28 15:50:19 -32.104651 13.6308 BFGS: 29 15:50:19 -32.816949 14.7799 BFGS: 30 15:50:19 -33.589885 16.0405 BFGS: 31 15:50:19 -34.429675 17.5313 BFGS: 32 15:50:19 -35.348299 19.0618 BFGS: 33 15:50:19 -36.347610 20.7445 BFGS: 34 15:50:19 -37.435951 22.5979 BFGS: 35 15:50:19 -38.625086 24.7390 BFGS: 36 15:50:19 -39.925293 27.0149 BFGS: 37 15:50:19 -41.345920 29.5231 BFGS: 38 15:50:19 -42.899483 32.2942 BFGS: 39 15:50:19 -44.600750 35.3865 BFGS: 40 15:50:20 -46.464920 38.9609 BFGS: 41 15:50:20 -48.520443 42.7731 BFGS: 42 15:50:20 -50.774052 46.8494 BFGS: 43 15:50:20 -53.241444 51.2607 BFGS: 44 15:50:20 -55.936835 55.9071 BFGS: 45 15:50:20 -58.868978 60.6483 BFGS: 46 15:50:20 -62.038828 65.2970 BFGS: 47 15:50:20 -65.428687 69.1996 BFGS: 48 15:50:20 -68.973301 71.3135 BFGS: 49 15:50:20 -72.536690 69.6076 BFGS: 50 15:50:20 -75.871116 60.9044 BFGS: 51 15:50:20 -78.501417 39.4977 BFGS: 52 15:50:20 -79.550757 5.5660 BFGS: 53 15:50:20 -79.569770 1.9514 BFGS: 54 15:50:20 -79.572263 0.0465 BFGS: 55 15:50:20 -79.572264 0.0057 BFGS: 56 15:50:20 -79.572264 0.0001 BFGS: 57 15:50:20 -79.572264 0.0000 BFGS: 58 15:50:20 -79.572264 0.0000 BFGS: 59 15:50:20 -79.572264 0.0000 BFGS: 60 15:50:20 -79.572264 0.0000 Minimization converged after 60 steps. Maximum force component: 1.4531632208314906e-30 eV/Angstrom Maximum stress component: 1.7919671730814984e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'N', 'N'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [9.99999997e-01 3.33333346e-09 2.50000000e-01] [9.99999997e-01 3.33333346e-09 7.50000000e-01]] cellpar = Cell([[3.1906163856166847, -1.0868321230937329e-17, 4.07311390241485e-36], [-1.5953081928083424, 2.7631548436749394, 2.577119157713743e-35], [2.0729261582106435e-34, 4.661751786490697e-34, 2.752405382881537]]) forces = [[ 1.36270867e-65 3.06456145e-65 1.80938750e-31] [-1.36270867e-65 -3.06456145e-65 -1.80938750e-31] [ 8.38984177e-31 1.45316322e-30 1.56953372e-65] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.04587651e-12 -3.04587651e-12 -1.79196717e-11 4.32186872e-33 7.48569620e-33 3.28523766e-28] energy per atom = -19.893066075722118 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0