element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 21:04:25 -61.696542 0.552755 BFGS: 1 21:04:25 -61.729712 0.506515 BFGS: 2 21:04:25 -61.879521 0.283574 BFGS: 3 21:04:26 -61.952428 0.402674 BFGS: 4 21:04:26 -61.990022 0.427563 BFGS: 5 21:04:26 -62.064250 0.354725 BFGS: 6 21:04:26 -62.119047 0.326693 BFGS: 7 21:04:26 -62.143641 0.231496 BFGS: 8 21:04:27 -62.153745 0.120238 BFGS: 9 21:04:27 -62.157139 0.118609 BFGS: 10 21:04:27 -62.162136 0.093047 BFGS: 11 21:04:27 -62.164368 0.095473 BFGS: 12 21:04:27 -62.165323 0.095341 BFGS: 13 21:04:28 -62.166231 0.091546 BFGS: 14 21:04:28 -62.168273 0.076685 BFGS: 15 21:04:28 -62.171250 0.080740 BFGS: 16 21:04:28 -62.174049 0.072849 BFGS: 17 21:04:29 -62.175259 0.080499 BFGS: 18 21:04:29 -62.175644 0.076730 BFGS: 19 21:04:29 -62.175985 0.071882 BFGS: 20 21:04:29 -62.176755 0.063959 BFGS: 21 21:04:29 -62.178129 0.055143 BFGS: 22 21:04:30 -62.180220 0.073681 BFGS: 23 21:04:30 -62.182581 0.082054 BFGS: 24 21:04:30 -62.184403 0.087753 BFGS: 25 21:04:30 -62.186365 0.077444 BFGS: 26 21:04:30 -62.188011 0.061612 BFGS: 27 21:04:31 -62.189506 0.065606 BFGS: 28 21:04:31 -62.190530 0.059822 BFGS: 29 21:04:31 -62.191336 0.047886 BFGS: 30 21:04:31 -62.192131 0.034537 BFGS: 31 21:04:31 -62.192722 0.036520 BFGS: 32 21:04:32 -62.193013 0.038330 BFGS: 33 21:04:32 -62.193189 0.039103 BFGS: 34 21:04:32 -62.193465 0.040078 BFGS: 35 21:04:32 -62.194065 0.042115 BFGS: 36 21:04:32 -62.195138 0.045734 BFGS: 37 21:04:33 -62.196438 0.050109 BFGS: 38 21:04:33 -62.197388 0.053481 BFGS: 39 21:04:33 -62.197780 0.054748 BFGS: 40 21:04:33 -62.198016 0.054060 BFGS: 41 21:04:33 -62.198573 0.050279 BFGS: 42 21:04:34 -62.199643 0.043822 BFGS: 43 21:04:34 -62.201048 0.044837 BFGS: 44 21:04:34 -62.202165 0.026527 BFGS: 45 21:04:34 -62.202614 0.005999 BFGS: 46 21:04:35 -62.202644 0.003365 BFGS: 47 21:04:35 -62.202646 0.003403 BFGS: 48 21:04:35 -62.202646 0.003369 BFGS: 49 21:04:35 -62.202648 0.003361 BFGS: 50 21:04:35 -62.202657 0.003078 BFGS: 51 21:04:36 -62.202670 0.003163 BFGS: 52 21:04:36 -62.202686 0.003076 BFGS: 53 21:04:36 -62.202694 0.001489 BFGS: 54 21:04:36 -62.202695 0.000275 BFGS: 55 21:04:37 -62.202695 0.000017 BFGS: 56 21:04:37 -62.202695 0.000002 BFGS: 57 21:04:37 -62.202695 0.000000 BFGS: 58 21:04:37 -62.202695 0.000000 Minimization converged after 58 steps. Maximum force component: 7.257569287840056e-09 eV/Angstrom Maximum stress component: 3.646154595216518e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.035592 0.25 0.4066845 ] [0.464408 0.75 0.9066845 ] [0.964408 0.75 0.5933155 ] [0.535592 0.25 0.0933155 ] [0.8177211 0.94511189 0.10869978] [0.6822789 0.05488811 0.60869978] [0.1822789 0.44511189 0.89130022] [0.3177211 0.55488811 0.39130022] [0.1822789 0.05488811 0.89130022] [0.3177211 0.94511189 0.39130022] [0.8177211 0.55488811 0.10869978] [0.6822789 0.44511189 0.60869978] [0.39107051 0.25 0.58965696] [0.10892949 0.75 0.08965696] [0.60892949 0.75 0.41034304] [0.89107051 0.25 0.91034304]] cellpar = Cell([[6.771790498157226, -2.398178849250241e-36, 0.0], [3.916879552494875e-36, 7.446174183996527, 0.0], [0.0, 0.0, 4.7014636033664985]]) forces = [[ 2.33113442e-09 -8.25553781e-46 -7.25756929e-09] [-2.33113442e-09 8.25553781e-46 -7.25756929e-09] [-2.33113442e-09 7.34249463e-31 7.25756929e-09] [ 2.33113442e-09 -1.46849893e-30 7.25756929e-09] [-3.53546490e-09 -3.89038788e-09 4.82791812e-09] [ 3.53546490e-09 3.89038788e-09 4.82791812e-09] [ 3.53546490e-09 -3.89038788e-09 -4.82791812e-09] [-3.53546490e-09 3.89038788e-09 -4.82791812e-09] [ 3.53546490e-09 3.89038788e-09 -4.82791812e-09] [-3.53546490e-09 -3.89038788e-09 -4.82791812e-09] [-3.53546490e-09 3.89038788e-09 4.82791812e-09] [ 3.53546490e-09 -3.89038788e-09 4.82791812e-09] [-1.44083126e-09 1.46849893e-30 -4.26477891e-09] [ 1.44083126e-09 -1.46849893e-30 -4.26477891e-09] [ 1.44083126e-09 -5.10259591e-46 4.26477891e-09] [-1.44083126e-09 5.10259591e-46 4.26477891e-09]] stress = [-1.24920079e-10 -3.29356606e-10 3.64615460e-10 0.00000000e+00 0.00000000e+00 7.82228676e-33] energy per atom = -3.887668457673501 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0