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 13:06:04 -23.442966 7.843304 BFGS: 1 13:06:04 -24.049531 3.895156 BFGS: 2 13:06:04 -24.364826 2.119995 BFGS: 3 13:06:04 -24.481371 2.229951 BFGS: 4 13:06:04 -24.576535 2.358285 BFGS: 5 13:06:04 -24.672543 2.499354 BFGS: 6 13:06:04 -24.771406 2.651862 BFGS: 7 13:06:04 -24.854265 2.810043 BFGS: 8 13:06:04 -25.081329 3.028211 BFGS: 9 13:06:04 -25.270480 3.251308 BFGS: 10 13:06:04 -25.464105 3.496531 BFGS: 11 13:06:04 -25.654072 3.754545 BFGS: 12 13:06:05 -25.852765 4.100809 BFGS: 13 13:06:05 -26.065660 4.394991 BFGS: 14 13:06:05 -26.293599 4.711985 BFGS: 15 13:06:05 -26.537942 5.054475 BFGS: 16 13:06:05 -26.800115 5.425309 BFGS: 17 13:06:05 -27.081636 5.827306 BFGS: 18 13:06:05 -27.384151 6.263463 BFGS: 19 13:06:05 -27.709463 6.737056 BFGS: 20 13:06:05 -28.059545 7.251692 BFGS: 21 13:06:05 -28.438285 7.876790 BFGS: 22 13:06:05 -28.848557 8.504251 BFGS: 23 13:06:05 -29.291289 9.177374 BFGS: 24 13:06:05 -29.769344 9.908748 BFGS: 25 13:06:05 -30.285746 10.706462 BFGS: 26 13:06:05 -30.844114 11.588750 BFGS: 27 13:06:05 -31.448838 12.542247 BFGS: 28 13:06:05 -32.104651 13.630817 BFGS: 29 13:06:05 -32.816949 14.779948 BFGS: 30 13:06:05 -33.589885 16.040497 BFGS: 31 13:06:05 -34.429675 17.531338 BFGS: 32 13:06:05 -35.348299 19.061764 BFGS: 33 13:06:05 -36.347610 20.744500 BFGS: 34 13:06:05 -37.435951 22.597909 BFGS: 35 13:06:05 -38.625086 24.739008 BFGS: 36 13:06:05 -39.925293 27.014851 BFGS: 37 13:06:06 -41.345920 29.523101 BFGS: 38 13:06:06 -42.899483 32.294154 BFGS: 39 13:06:06 -44.600750 35.386476 BFGS: 40 13:06:06 -46.464920 38.960942 BFGS: 41 13:06:06 -48.520443 42.773106 BFGS: 42 13:06:06 -50.774052 46.849351 BFGS: 43 13:06:06 -53.241444 51.260663 BFGS: 44 13:06:06 -55.936835 55.907121 BFGS: 45 13:06:06 -58.868978 60.648343 BFGS: 46 13:06:06 -62.038828 65.297036 BFGS: 47 13:06:06 -65.428687 69.199628 BFGS: 48 13:06:06 -68.973301 71.313451 BFGS: 49 13:06:06 -72.536690 69.607647 BFGS: 50 13:06:06 -75.871116 60.904368 BFGS: 51 13:06:06 -78.501417 39.497747 BFGS: 52 13:06:07 -79.550757 5.566029 BFGS: 53 13:06:07 -79.569770 1.951365 BFGS: 54 13:06:07 -79.572263 0.046484 BFGS: 55 13:06:07 -79.572264 0.005655 BFGS: 56 13:06:07 -79.572264 0.000136 BFGS: 57 13:06:07 -79.572264 0.000024 BFGS: 58 13:06:07 -79.572264 0.000000 BFGS: 59 13:06:08 -79.572264 0.000000 BFGS: 60 13:06:08 -79.572264 0.000000 Minimization converged after 60 steps. Maximum force component: 2.223308068317341e-29 eV/Angstrom Maximum stress component: 1.792121506690193e-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([[3.1906163856166896, 3.4213709103465113e-18, 1.2327147927546054e-35], [-1.5953081928083448, 2.7631548436749327, 5.273377177301553e-35], [-1.783366437038399e-34, -4.85381955107292e-34, 2.752405382881537]]) forces = [[ 3.35593671e-30 3.59864767e-48 1.80938750e-31] [-2.22330807e-29 9.44556094e-30 -1.80938750e-31] [-1.67796835e-30 -1.79932384e-48 -6.48293672e-66] [-2.51695253e-30 1.45316322e-30 2.12501372e-65]] stress = [-3.07936659e-12 -3.07936659e-12 -1.79212151e-11 -1.72874749e-32 1.08622271e-45 -5.38729938e-28] energy per atom = -19.893066075722142 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0