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_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_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 09:08:27 -71.856804 0.652806 BFGS: 1 09:08:27 -71.894839 0.613248 BFGS: 2 09:08:27 -72.054508 0.444760 BFGS: 3 09:08:27 -72.141582 0.364133 BFGS: 4 09:08:27 -72.165217 0.291706 BFGS: 5 09:08:27 -72.168268 0.275957 BFGS: 6 09:08:27 -72.181529 0.195506 BFGS: 7 09:08:27 -72.187803 0.173742 BFGS: 8 09:08:27 -72.192968 0.143605 BFGS: 9 09:08:27 -72.196234 0.108005 BFGS: 10 09:08:28 -72.198609 0.095306 BFGS: 11 09:08:28 -72.199523 0.101720 BFGS: 12 09:08:28 -72.199939 0.102805 BFGS: 13 09:08:28 -72.200530 0.103147 BFGS: 14 09:08:28 -72.201985 0.103308 BFGS: 15 09:08:28 -72.205291 0.120964 BFGS: 16 09:08:28 -72.209570 0.145584 BFGS: 17 09:08:28 -72.214087 0.151122 BFGS: 18 09:08:28 -72.218683 0.143755 BFGS: 19 09:08:28 -72.223082 0.126891 BFGS: 20 09:08:28 -72.227008 0.111221 BFGS: 21 09:08:28 -72.230262 0.141275 BFGS: 22 09:08:28 -72.232790 0.171123 BFGS: 23 09:08:28 -72.234737 0.199941 BFGS: 24 09:08:28 -72.236471 0.226817 BFGS: 25 09:08:28 -72.238418 0.251278 BFGS: 26 09:08:28 -72.240780 0.273681 BFGS: 27 09:08:28 -72.243560 0.294562 BFGS: 28 09:08:28 -72.246706 0.314159 BFGS: 29 09:08:28 -72.250187 0.332498 BFGS: 30 09:08:28 -72.254000 0.349551 BFGS: 31 09:08:28 -72.258163 0.365353 BFGS: 32 09:08:28 -72.262695 0.380053 BFGS: 33 09:08:28 -72.267612 0.393921 BFGS: 34 09:08:28 -72.272917 0.407322 BFGS: 35 09:08:28 -72.278597 0.420665 BFGS: 36 09:08:28 -72.284612 0.434314 BFGS: 37 09:08:28 -72.290782 0.448553 BFGS: 38 09:08:28 -72.297461 0.462669 BFGS: 39 09:08:28 -72.304816 0.476271 BFGS: 40 09:08:28 -72.312727 0.488857 BFGS: 41 09:08:28 -72.320532 0.500424 BFGS: 42 09:08:28 -72.328280 0.509264 BFGS: 43 09:08:28 -72.335839 0.514604 BFGS: 44 09:08:28 -72.342956 0.516190 BFGS: 45 09:08:28 -72.349246 0.514180 BFGS: 46 09:08:28 -72.354146 0.509926 BFGS: 47 09:08:28 -72.356913 0.579672 BFGS: 48 09:08:28 -72.357356 0.609351 BFGS: 49 09:08:28 -72.357527 0.620533 BFGS: 50 09:08:28 -72.357731 0.639779 BFGS: 51 09:08:28 -72.357850 0.645277 BFGS: 52 09:08:28 -72.358505 0.662487 BFGS: 53 09:08:28 -72.359778 0.679332 BFGS: 54 09:08:28 -72.363372 0.702019 BFGS: 55 09:08:28 -72.371335 0.719616 BFGS: 56 09:08:28 -72.385349 0.719558 BFGS: 57 09:08:28 -72.403861 0.701185 BFGS: 58 09:08:28 -72.422971 0.675285 BFGS: 59 09:08:28 -72.442073 0.647966 BFGS: 60 09:08:28 -72.460801 0.621966 BFGS: 61 09:08:28 -72.479125 0.597525 BFGS: 62 09:08:28 -72.497317 0.572912 BFGS: 63 09:08:28 -72.515802 0.545390 BFGS: 64 09:08:28 -72.534862 0.512792 BFGS: 65 09:08:28 -72.554386 0.474798 BFGS: 66 09:08:28 -72.573812 0.433221 BFGS: 67 09:08:28 -72.591761 0.392459 BFGS: 68 09:08:28 -72.608096 0.354108 BFGS: 69 09:08:28 -72.622960 0.318381 BFGS: 70 09:08:28 -72.636557 0.284731 BFGS: 71 09:08:28 -72.649030 0.252316 BFGS: 72 09:08:28 -72.660428 0.220233 BFGS: 73 09:08:28 -72.670704 0.187570 BFGS: 74 09:08:28 -72.679731 0.153230 BFGS: 75 09:08:28 -72.687240 0.116080 BFGS: 76 09:08:28 -72.692687 0.075927 BFGS: 77 09:08:28 -72.695625 0.032328 BFGS: 78 09:08:28 -72.696062 0.005151 BFGS: 79 09:08:28 -72.696068 0.003061 BFGS: 80 09:08:28 -72.696072 0.000770 BFGS: 81 09:08:28 -72.696072 0.000695 BFGS: 82 09:08:28 -72.696072 0.000183 BFGS: 83 09:08:28 -72.696072 0.000008 BFGS: 84 09:08:28 -72.696072 0.000001 BFGS: 85 09:08:28 -72.696072 0.000000 BFGS: 86 09:08:28 -72.696072 0.000000 BFGS: 87 09:08:29 -72.696072 0.000000 Minimization converged after 87 steps. Maximum force component: 5.492033844248321e-09 eV/Angstrom Maximum stress component: 4.0002912042886753e-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 6.45771480e-35 5.00000000e-01] [2.75875728e-01 2.51967221e-35 5.00000000e-01] [2.24124272e-01 5.00000000e-01 5.00000000e-01] [7.75875728e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.57449963e-53 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 5.13383293e-37] [7.50000000e-01 2.50000000e-01 1.97821694e-36] [2.50000000e-01 7.50000000e-01 2.55652802e-37] [0.00000000e+00 7.80321765e-01 5.00000000e-01] [0.00000000e+00 2.19678235e-01 5.00000000e-01] [5.00000000e-01 2.80321765e-01 5.00000000e-01] [5.00000000e-01 7.19678235e-01 5.00000000e-01]] cellpar = Cell([[8.226499245555312, 1.3962778835168316e-36, 0.0], [7.324117428044033e-37, 5.477575954712138, 0.0], [0.0, 0.0, 4.134117217536569]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.49203384e-09 -9.32159010e-46 0.00000000e+00] [ 5.49203384e-09 9.32159010e-46 0.00000000e+00] [-5.49203384e-09 -9.32159010e-46 0.00000000e+00] [ 5.49203384e-09 9.32159010e-46 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.53498580e-31 -1.08026138e-30 0.00000000e+00] [ 1.55727337e-67 1.16465680e-30 0.00000000e+00] [-2.02798864e-31 -2.70065345e-31 0.00000000e+00] [ 6.00474761e-31 -2.27867635e-31 0.00000000e+00] [ 3.16873225e-33 -4.95820312e-09 0.00000000e+00] [ 6.62965921e-46 4.95820312e-09 0.00000000e+00] [-6.62965921e-46 -4.95820312e-09 0.00000000e+00] [ 6.62965921e-46 4.95820312e-09 0.00000000e+00]] stress = [-4.00029120e-10 -3.88686772e-10 -1.96572855e-10 0.00000000e+00 0.00000000e+00 5.47075146e-34] energy per atom = -4.543504525149333 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0