element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 09:08:44 -71.856804 0.652806 BFGS: 1 09:08:44 -71.894839 0.613248 BFGS: 2 09:08:44 -72.054508 0.444760 BFGS: 3 09:08:44 -72.141583 0.364133 BFGS: 4 09:08:44 -72.165217 0.291706 BFGS: 5 09:08:44 -72.168268 0.275957 BFGS: 6 09:08:44 -72.181529 0.195505 BFGS: 7 09:08:44 -72.187804 0.173742 BFGS: 8 09:08:44 -72.192968 0.143604 BFGS: 9 09:08:44 -72.196234 0.108005 BFGS: 10 09:08:44 -72.198609 0.095306 BFGS: 11 09:08:44 -72.199523 0.101720 BFGS: 12 09:08:44 -72.199940 0.102805 BFGS: 13 09:08:44 -72.200530 0.103147 BFGS: 14 09:08:44 -72.201985 0.103308 BFGS: 15 09:08:44 -72.205291 0.120965 BFGS: 16 09:08:44 -72.209570 0.145585 BFGS: 17 09:08:44 -72.214087 0.151122 BFGS: 18 09:08:44 -72.218683 0.143755 BFGS: 19 09:08:44 -72.223082 0.126892 BFGS: 20 09:08:44 -72.227008 0.111222 BFGS: 21 09:08:44 -72.230262 0.141275 BFGS: 22 09:08:44 -72.232790 0.171124 BFGS: 23 09:08:44 -72.234737 0.199941 BFGS: 24 09:08:44 -72.236471 0.226818 BFGS: 25 09:08:44 -72.238418 0.251278 BFGS: 26 09:08:44 -72.240780 0.273681 BFGS: 27 09:08:44 -72.243560 0.294562 BFGS: 28 09:08:44 -72.246706 0.314159 BFGS: 29 09:08:44 -72.250187 0.332498 BFGS: 30 09:08:44 -72.254000 0.349551 BFGS: 31 09:08:44 -72.258163 0.365353 BFGS: 32 09:08:44 -72.262695 0.380053 BFGS: 33 09:08:44 -72.267612 0.393920 BFGS: 34 09:08:44 -72.272917 0.407322 BFGS: 35 09:08:44 -72.278597 0.420665 BFGS: 36 09:08:44 -72.284612 0.434313 BFGS: 37 09:08:44 -72.290782 0.448553 BFGS: 38 09:08:44 -72.297461 0.462669 BFGS: 39 09:08:44 -72.304816 0.476270 BFGS: 40 09:08:44 -72.312726 0.488856 BFGS: 41 09:08:44 -72.320532 0.500422 BFGS: 42 09:08:44 -72.328280 0.509261 BFGS: 43 09:08:44 -72.335838 0.514599 BFGS: 44 09:08:44 -72.342956 0.516183 BFGS: 45 09:08:44 -72.349244 0.514171 BFGS: 46 09:08:45 -72.354141 0.509945 BFGS: 47 09:08:45 -72.356902 0.579716 BFGS: 48 09:08:45 -72.357337 0.609270 BFGS: 49 09:08:45 -72.357505 0.620212 BFGS: 50 09:08:45 -72.357714 0.639485 BFGS: 51 09:08:45 -72.357839 0.645212 BFGS: 52 09:08:45 -72.358518 0.662711 BFGS: 53 09:08:45 -72.359846 0.679997 BFGS: 54 09:08:45 -72.363587 0.703175 BFGS: 55 09:08:45 -72.371774 0.720714 BFGS: 56 09:08:45 -72.386173 0.720301 BFGS: 57 09:08:45 -72.404672 0.701840 BFGS: 58 09:08:45 -72.423768 0.676043 BFGS: 59 09:08:45 -72.442847 0.648898 BFGS: 60 09:08:45 -72.461553 0.623065 BFGS: 61 09:08:45 -72.479865 0.598715 BFGS: 62 09:08:45 -72.498065 0.574062 BFGS: 63 09:08:45 -72.516579 0.546369 BFGS: 64 09:08:45 -72.535675 0.513526 BFGS: 65 09:08:45 -72.555223 0.475310 BFGS: 66 09:08:45 -72.574609 0.433679 BFGS: 67 09:08:45 -72.592511 0.392922 BFGS: 68 09:08:45 -72.608807 0.354559 BFGS: 69 09:08:45 -72.623645 0.318762 BFGS: 70 09:08:45 -72.637222 0.284965 BFGS: 71 09:08:45 -72.649677 0.252321 BFGS: 72 09:08:45 -72.661052 0.219927 BFGS: 73 09:08:45 -72.671292 0.186861 BFGS: 74 09:08:45 -72.680263 0.152010 BFGS: 75 09:08:45 -72.687684 0.114224 BFGS: 76 09:08:45 -72.692978 0.073489 BFGS: 77 09:08:45 -72.695733 0.029116 BFGS: 78 09:08:45 -72.696063 0.005065 BFGS: 79 09:08:45 -72.696069 0.002905 BFGS: 80 09:08:45 -72.696072 0.000913 BFGS: 81 09:08:45 -72.696072 0.000636 BFGS: 82 09:08:45 -72.696072 0.000165 BFGS: 83 09:08:45 -72.696072 0.000009 BFGS: 84 09:08:45 -72.696072 0.000001 BFGS: 85 09:08:45 -72.696072 0.000000 BFGS: 86 09:08:45 -72.696072 0.000000 BFGS: 87 09:08:45 -72.696072 0.000000 Minimization converged after 87 steps. Maximum force component: 7.584640124833932e-09 eV/Angstrom Maximum stress component: 4.202441637001466e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.24124272e-01 0.00000000e+00 5.00000000e-01] [2.75875728e-01 0.00000000e+00 5.00000000e-01] [2.24124272e-01 5.00000000e-01 5.00000000e-01] [7.75875728e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 2.54946054e-37] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 7.80321767e-01 5.00000000e-01] [6.69524712e-37 2.19678233e-01 5.00000000e-01] [5.00000000e-01 2.80321767e-01 5.00000000e-01] [5.00000000e-01 7.19678233e-01 5.00000000e-01]] cellpar = Cell([[8.226499292632868, -9.009877015695018e-37, 0.0], [3.287875227360787e-37, 5.477575995921652, 0.0], [0.0, 0.0, 4.134117195256946]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.58464012e-09 -1.35032674e-31 0.00000000e+00] [ 7.58464012e-09 -8.30689608e-46 1.59240402e-33] [-7.58464012e-09 -2.70065347e-31 0.00000000e+00] [ 7.58464012e-09 -8.30689608e-46 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.06997162e-32 -5.40130695e-31 0.00000000e+00] [-5.06997162e-32 5.23251611e-31 0.00000000e+00] [-5.06997162e-32 5.40130695e-31 2.38860603e-33] [-1.01399432e-31 -4.05098021e-31 1.59240402e-33] [-3.93754648e-46 -6.55992353e-09 6.36961608e-33] [ 3.93754648e-46 6.55992353e-09 0.00000000e+00] [-3.93754648e-46 -6.55992353e-09 6.36961608e-33] [ 3.93754648e-46 6.55992353e-09 0.00000000e+00]] stress = [-4.20244164e-10 -4.07001058e-10 -2.98331642e-10 0.00000000e+00 0.00000000e+00 1.43938361e-47] energy per atom = -4.543504525266606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0