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 12:49:10 -23.442966 7.843304 BFGS: 1 12:49:10 -24.049531 3.895156 BFGS: 2 12:49:10 -24.364826 2.119995 BFGS: 3 12:49:10 -24.481371 2.229951 BFGS: 4 12:49:10 -24.576535 2.358285 BFGS: 5 12:49:11 -24.672543 2.499354 BFGS: 6 12:49:11 -24.771406 2.651862 BFGS: 7 12:49:11 -24.854265 2.810043 BFGS: 8 12:49:11 -25.081329 3.028211 BFGS: 9 12:49:12 -25.270480 3.251308 BFGS: 10 12:49:12 -25.464105 3.496531 BFGS: 11 12:49:12 -25.654072 3.754545 BFGS: 12 12:49:12 -25.852765 4.100809 BFGS: 13 12:49:12 -26.065660 4.394991 BFGS: 14 12:49:13 -26.293599 4.711985 BFGS: 15 12:49:13 -26.537942 5.054475 BFGS: 16 12:49:13 -26.800115 5.425309 BFGS: 17 12:49:13 -27.081636 5.827306 BFGS: 18 12:49:13 -27.384151 6.263463 BFGS: 19 12:49:14 -27.709463 6.737056 BFGS: 20 12:49:14 -28.059545 7.251692 BFGS: 21 12:49:14 -28.438285 7.876790 BFGS: 22 12:49:14 -28.848557 8.504251 BFGS: 23 12:49:14 -29.291289 9.177374 BFGS: 24 12:49:15 -29.769344 9.908748 BFGS: 25 12:49:15 -30.285746 10.706462 BFGS: 26 12:49:15 -30.844114 11.588750 BFGS: 27 12:49:15 -31.448838 12.542247 BFGS: 28 12:49:16 -32.104651 13.630817 BFGS: 29 12:49:16 -32.816949 14.779948 BFGS: 30 12:49:16 -33.589885 16.040497 BFGS: 31 12:49:17 -34.429675 17.531338 BFGS: 32 12:49:17 -35.348299 19.061764 BFGS: 33 12:49:17 -36.347610 20.744500 BFGS: 34 12:49:17 -37.435951 22.597909 BFGS: 35 12:49:18 -38.625086 24.739008 BFGS: 36 12:49:18 -39.925293 27.014851 BFGS: 37 12:49:18 -41.345920 29.523101 BFGS: 38 12:49:19 -42.899483 32.294154 BFGS: 39 12:49:19 -44.600750 35.386476 BFGS: 40 12:49:19 -46.464920 38.960942 BFGS: 41 12:49:19 -48.520443 42.773106 BFGS: 42 12:49:20 -50.774052 46.849351 BFGS: 43 12:49:20 -53.241444 51.260663 BFGS: 44 12:49:20 -55.936835 55.907121 BFGS: 45 12:49:21 -58.868978 60.648343 BFGS: 46 12:49:21 -62.038828 65.297036 BFGS: 47 12:49:21 -65.428687 69.199628 BFGS: 48 12:49:22 -68.973301 71.313451 BFGS: 49 12:49:22 -72.536690 69.607647 BFGS: 50 12:49:23 -75.871116 60.904368 BFGS: 51 12:49:23 -78.501417 39.497747 BFGS: 52 12:49:23 -79.550757 5.566029 BFGS: 53 12:49:24 -79.569770 1.951365 BFGS: 54 12:49:24 -79.572263 0.046484 BFGS: 55 12:49:25 -79.572264 0.005655 BFGS: 56 12:49:25 -79.572264 0.000136 BFGS: 57 12:49:25 -79.572264 0.000024 BFGS: 58 12:49:26 -79.572264 0.000000 BFGS: 59 12:49:26 -79.572264 0.000000 BFGS: 60 12:49:27 -79.572264 0.000000 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