element(s): ['Ni', 'Ti'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5044', '0.20727689', '0.8081015'] model name: MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ti', 'Ti'] representative atom coordinates = [[0.33227689 0.33227689 0.33227689] [0.125 0.125 0.125 ] [0.3168985 0. 0. ]] spacegroup = 227 cell = [[11.5044, 0, 0], [0, 11.5044, 0], [0, 0, 11.5044]] ========================================= Step Time Energy fmax BFGS: 0 13:04:49 -474.339042 0.826575 BFGS: 1 13:04:50 -474.721152 0.830250 BFGS: 2 13:04:50 -475.883841 0.831043 BFGS: 3 13:04:51 -476.551064 0.815453 BFGS: 4 13:04:52 -476.875207 0.715844 BFGS: 5 13:04:52 -476.962228 0.660467 BFGS: 6 13:04:53 -477.002203 0.646482 BFGS: 7 13:04:54 -477.072677 0.637574 BFGS: 8 13:04:54 -477.147119 0.636116 BFGS: 9 13:04:55 -477.224929 0.636521 BFGS: 10 13:04:55 -477.305000 0.635964 BFGS: 11 13:04:56 -477.386469 0.633039 BFGS: 12 13:04:57 -477.468662 0.627245 BFGS: 13 13:04:58 -477.551046 0.618657 BFGS: 14 13:04:58 -477.633213 0.607678 BFGS: 15 13:04:59 -477.714829 0.594845 BFGS: 16 13:04:59 -477.795822 0.580737 BFGS: 17 13:05:00 -477.875931 0.565854 BFGS: 18 13:05:01 -477.954829 0.550603 BFGS: 19 13:05:02 -478.032212 0.535304 BFGS: 20 13:05:02 -478.107806 0.520106 BFGS: 21 13:05:03 -478.181380 0.504967 BFGS: 22 13:05:03 -478.252805 0.489845 BFGS: 23 13:05:04 -478.322042 0.474703 BFGS: 24 13:05:05 -478.389123 0.459518 BFGS: 25 13:05:05 -478.454145 0.444269 BFGS: 26 13:05:06 -478.517398 0.428967 BFGS: 27 13:05:07 -478.578981 0.413600 BFGS: 28 13:05:07 -478.638996 0.398158 BFGS: 29 13:05:08 -478.697541 0.382634 BFGS: 30 13:05:08 -478.754710 0.367022 BFGS: 31 13:05:09 -478.810583 0.351320 BFGS: 32 13:05:09 -478.865229 0.335524 BFGS: 33 13:05:10 -478.918698 0.319632 BFGS: 34 13:05:10 -478.971024 0.303643 BFGS: 35 13:05:11 -479.022223 0.287552 BFGS: 36 13:05:11 -479.072294 0.271359 BFGS: 37 13:05:12 -479.121217 0.255060 BFGS: 38 13:05:12 -479.168955 0.238653 BFGS: 39 13:05:13 -479.215453 0.222132 BFGS: 40 13:05:13 -479.260639 0.213528 BFGS: 41 13:05:13 -479.304420 0.205591 BFGS: 42 13:05:14 -479.346689 0.196762 BFGS: 43 13:05:14 -479.387313 0.187014 BFGS: 44 13:05:14 -479.426143 0.176310 BFGS: 45 13:05:15 -479.463003 0.164601 BFGS: 46 13:05:15 -479.497691 0.151819 BFGS: 47 13:05:15 -479.529973 0.137875 BFGS: 48 13:05:16 -479.559574 0.122639 BFGS: 49 13:05:16 -479.586167 0.105929 BFGS: 50 13:05:16 -479.609352 0.087453 BFGS: 51 13:05:16 -479.628608 0.072995 BFGS: 52 13:05:16 -479.643184 0.057249 BFGS: 53 13:05:16 -479.651622 0.033165 BFGS: 54 13:05:17 -479.653593 0.026324 BFGS: 55 13:05:17 -479.657975 0.010970 BFGS: 56 13:05:17 -479.658465 0.002948 BFGS: 57 13:05:17 -479.658511 0.000949 BFGS: 58 13:05:18 -479.658513 0.000425 BFGS: 59 13:05:18 -479.658514 0.000249 BFGS: 60 13:05:18 -479.658514 0.000065 BFGS: 61 13:05:18 -479.658514 0.000011 BFGS: 62 13:05:18 -479.658514 0.000001 BFGS: 63 13:05:18 -479.658514 0.000000 BFGS: 64 13:05:18 -479.658514 0.000000 Minimization converged after 64 steps. Maximum force component: 3.352265628762893e-10 eV/Angstrom Maximum stress component: 2.296594069849942e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.39347145e-01 3.39347145e-01 3.39347145e-01] [6.60652855e-01 1.60652855e-01 8.39347145e-01] [1.60652855e-01 8.39347145e-01 6.60652855e-01] [8.39347145e-01 6.60652855e-01 1.60652855e-01] [8.93471451e-02 5.89347145e-01 4.10652855e-01] [9.10652855e-01 9.10652855e-01 9.10652855e-01] [5.89347145e-01 4.10652855e-01 8.93471451e-02] [4.10652855e-01 8.93471451e-02 5.89347145e-01] [5.89347145e-01 8.93471451e-02 4.10652855e-01] [8.93471451e-02 4.10652855e-01 5.89347145e-01] [4.10652855e-01 5.89347145e-01 8.93471451e-02] [1.60652855e-01 6.60652855e-01 8.39347145e-01] [6.60652855e-01 8.39347145e-01 1.60652855e-01] [8.39347145e-01 1.60652855e-01 6.60652855e-01] [3.39347145e-01 8.39347145e-01 8.39347145e-01] [6.60652855e-01 6.60652855e-01 3.39347145e-01] [1.60652855e-01 3.39347145e-01 1.60652855e-01] [8.93471451e-02 8.93471451e-02 9.10652855e-01] [9.10652855e-01 4.10652855e-01 4.10652855e-01] [5.89347145e-01 9.10652855e-01 5.89347145e-01] [5.89347145e-01 5.89347145e-01 9.10652855e-01] [8.93471451e-02 9.10652855e-01 8.93471451e-02] [1.60652855e-01 1.60652855e-01 3.39347145e-01] [6.60652855e-01 3.39347145e-01 6.60652855e-01] [8.39347145e-01 3.39347145e-01 8.39347145e-01] [3.39347145e-01 6.60652855e-01 6.60652855e-01] [4.10652855e-01 9.10652855e-01 4.10652855e-01] [9.10652855e-01 8.93471451e-02 8.93471451e-02] [9.10652855e-01 5.89347145e-01 5.89347145e-01] [3.39347145e-01 1.60652855e-01 1.60652855e-01] [8.39347145e-01 8.39347145e-01 3.39347145e-01] [4.10652855e-01 4.10652855e-01 9.10652855e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.10353703e-01 2.31610102e-16 2.31610102e-16] [6.89646297e-01 5.00000000e-01 5.00000000e-01] [1.89646297e-01 5.00000000e-01 2.31610102e-16] [8.10353703e-01 2.31610102e-16 5.00000000e-01] [7.72033674e-17 3.10353703e-01 2.31610102e-16] [5.00000000e-01 6.89646297e-01 5.00000000e-01] [7.72033674e-17 1.89646297e-01 5.00000000e-01] [5.00000000e-01 8.10353703e-01 2.31610102e-16] [7.72033674e-17 2.31610102e-16 3.10353703e-01] [5.00000000e-01 5.00000000e-01 6.89646297e-01] [5.00000000e-01 2.31610102e-16 1.89646297e-01] [7.72033674e-17 5.00000000e-01 8.10353703e-01] [7.50000000e-01 5.60353703e-01 7.50000000e-01] [2.50000000e-01 9.39646297e-01 2.50000000e-01] [2.50000000e-01 4.39646297e-01 7.50000000e-01] [7.50000000e-01 6.03537035e-02 2.50000000e-01] [6.03537035e-02 2.50000000e-01 7.50000000e-01] [4.39646297e-01 7.50000000e-01 2.50000000e-01] [9.39646297e-01 2.50000000e-01 2.50000000e-01] [5.60353703e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.39646297e-01] [2.50000000e-01 7.50000000e-01 6.03537035e-02] [7.50000000e-01 7.50000000e-01 5.60353703e-01] [2.50000000e-01 2.50000000e-01 9.39646297e-01] [6.03537035e-02 7.50000000e-01 2.50000000e-01] [4.39646297e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.03537035e-02 7.50000000e-01] [7.50000000e-01 4.39646297e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.03537035e-02] [2.50000000e-01 7.50000000e-01 4.39646297e-01] [7.72033674e-17 8.10353703e-01 5.00000000e-01] [5.00000000e-01 1.89646297e-01 2.31610102e-16] [1.89646297e-01 2.31610102e-16 5.00000000e-01] [8.10353703e-01 5.00000000e-01 2.31610102e-16] [5.00000000e-01 2.31610102e-16 8.10353703e-01] [7.72033674e-17 5.00000000e-01 1.89646297e-01] [3.10353703e-01 5.00000000e-01 5.00000000e-01] [6.89646297e-01 2.31610102e-16 2.31610102e-16] [7.72033674e-17 6.89646297e-01 2.31610102e-16] [5.00000000e-01 3.10353703e-01 5.00000000e-01] [9.39646297e-01 7.50000000e-01 7.50000000e-01] [5.60353703e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.39646297e-01] [2.50000000e-01 2.50000000e-01 5.60353703e-01] [2.50000000e-01 5.60353703e-01 2.50000000e-01] [7.50000000e-01 9.39646297e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.10353703e-01] [7.72033674e-17 2.31610102e-16 6.89646297e-01]] cellpar = Cell([[11.204196947887867, -2.1062153489821165e-32, -3.6640894184084216e-32], [1.905575883636946e-32, 11.204196947887867, -1.6429562570178106e-17], [-3.905115758626918e-32, -1.642956257017812e-17, 11.204196947887867]]) forces = [[ 3.35226563e-10 3.35226563e-10 3.35226563e-10] [-3.35226563e-10 -3.35226563e-10 3.35226563e-10] [-3.35226563e-10 3.35226563e-10 -3.35226563e-10] [ 3.35226563e-10 -3.35226563e-10 -3.35226563e-10] [ 3.35226563e-10 3.35226563e-10 -3.35226563e-10] [-3.35226563e-10 -3.35226563e-10 -3.35226563e-10] [ 3.35226563e-10 -3.35226563e-10 3.35226563e-10] [-3.35226563e-10 3.35226563e-10 3.35226563e-10] [ 3.35226563e-10 3.35226563e-10 -3.35226563e-10] [ 3.35226563e-10 -3.35226563e-10 3.35226563e-10] [-3.35226563e-10 3.35226563e-10 3.35226563e-10] [-3.35226563e-10 -3.35226563e-10 3.35226563e-10] [-3.35226563e-10 3.35226563e-10 -3.35226563e-10] [ 3.35226563e-10 -3.35226563e-10 -3.35226563e-10] [ 3.35226563e-10 3.35226563e-10 3.35226563e-10] [-3.35226563e-10 -3.35226563e-10 3.35226563e-10] [-3.35226563e-10 3.35226563e-10 -3.35226563e-10] [ 3.35226563e-10 3.35226563e-10 -3.35226563e-10] [-3.35226563e-10 -3.35226563e-10 -3.35226563e-10] [ 3.35226563e-10 -3.35226563e-10 3.35226563e-10] [ 3.35226563e-10 3.35226563e-10 -3.35226563e-10] [ 3.35226563e-10 -3.35226563e-10 3.35226563e-10] [-3.35226563e-10 -3.35226563e-10 3.35226563e-10] [-3.35226563e-10 3.35226563e-10 -3.35226563e-10] [ 3.35226563e-10 3.35226563e-10 3.35226563e-10] [ 3.35226563e-10 -3.35226563e-10 -3.35226563e-10] [-3.35226563e-10 -3.35226563e-10 -3.35226563e-10] [-3.35226563e-10 3.35226563e-10 3.35226563e-10] [-3.35226563e-10 3.35226563e-10 3.35226563e-10] [ 3.35226563e-10 -3.35226563e-10 -3.35226563e-10] [ 3.35226563e-10 3.35226563e-10 3.35226563e-10] [-3.35226563e-10 -3.35226563e-10 -3.35226563e-10] [ 2.30170650e-32 -1.84136520e-31 -9.20682599e-31] [-2.53187715e-31 -1.85634161e-49 1.26593857e-31] [ 9.20682599e-32 4.60341299e-31 5.06375429e-31] [-2.76204780e-31 -1.38102390e-30 1.15085325e-30] [-6.67494884e-31 4.14307169e-31 -2.53187715e-31] [-2.01399318e-31 1.20839591e-30 -3.56764507e-31] [-2.76204780e-31 -5.52409559e-31 6.21460754e-31] [ 3.45255974e-31 -3.79781572e-31 -6.90511949e-31] [-3.10730377e-31 2.76204780e-31 1.84136520e-31] [-5.98443689e-31 8.05597274e-31 2.11756998e-30] [ 2.30170650e-31 -6.44477819e-31 2.76204780e-31] [-4.11430036e-31 6.44477819e-31 -1.74929694e-30] [-9.20682599e-32 1.84136520e-31 -9.20682599e-31] [ 2.99221845e-31 -1.70326281e-30 -1.28895564e-30] [ 1.03576792e-31 -1.10481912e-30 -5.75426624e-31] [ 9.20682599e-32 -3.45255974e-31 -4.60341299e-31] [ 2.57952833e-10 1.61119455e-31 -1.38102390e-31] [-2.57952833e-10 -4.37324234e-31 5.98443689e-31] [-2.57952833e-10 -5.98443689e-31 -2.76204780e-31] [ 2.57952833e-10 7.13529014e-31 -1.12783618e-30] [ 4.38718365e-43 2.57952833e-10 -3.79498697e-28] [ 4.60341299e-31 -2.57952833e-10 3.77450178e-28] [-6.90511949e-32 -2.57952833e-10 3.78647066e-28] [-9.20682599e-32 2.57952833e-10 -3.77841468e-28] [-9.20682599e-32 -3.78094656e-28 2.57952833e-10] [-4.60341299e-32 3.78324827e-28 -2.57952833e-10] [-4.60341299e-31 3.78209741e-28 -2.57952833e-10] [-1.61119455e-31 -3.78393878e-28 2.57952833e-10] [-2.30170650e-31 2.57952833e-10 -3.78186724e-28] [-4.38718365e-43 -2.57952833e-10 3.78877236e-28] [-2.30170650e-32 -2.57952833e-10 3.79153441e-28] [-2.76204780e-31 2.57952833e-10 -3.78578014e-28] [ 2.57952833e-10 1.84136520e-31 1.61119455e-31] [-2.57952833e-10 -6.90511949e-32 2.30170650e-31] [-2.57952833e-10 1.61119455e-31 2.76204780e-31] [ 2.57952833e-10 -1.15085325e-31 -4.83358364e-31] [ 4.60341299e-32 3.78232758e-28 -2.57952833e-10] [ 1.84136520e-31 -3.78578014e-28 2.57952833e-10] [ 1.84136520e-31 -3.78750642e-28 2.57952833e-10] [ 1.89890786e-31 3.78324827e-28 -2.57952833e-10] [ 2.57952833e-10 5.75426624e-31 4.14307169e-31] [-2.57952833e-10 -2.30170650e-31 5.52409559e-31] [-3.91290104e-31 2.57952833e-10 -3.78621171e-28] [-9.20682599e-32 -2.57952833e-10 3.78117673e-28] [-4.60341299e-32 -3.78278793e-28 2.57952833e-10] [ 4.25815702e-31 3.78140690e-28 -2.57952833e-10] [ 1.38102390e-31 2.57952833e-10 -3.78900253e-28] [ 2.30170650e-32 -2.57952833e-10 3.78048622e-28] [-2.57952833e-10 2.53187715e-31 -6.44477819e-31] [ 2.57952833e-10 1.38102390e-31 2.30170650e-32] [ 1.61119455e-31 -3.78324827e-28 2.57952833e-10] [ 1.84136520e-31 3.77956554e-28 -2.57952833e-10] [ 2.57952833e-10 -2.30170650e-31 6.44477819e-31] [-2.57952833e-10 2.30170650e-31 8.43578412e-43] [-1.38102390e-31 -2.57952833e-10 3.78624048e-28] [-3.68273039e-31 2.57952833e-10 -3.77058888e-28] [-2.57952833e-10 4.02798637e-32 -3.45255974e-31] [ 2.57952833e-10 4.83358364e-31 -4.60341299e-31] [ 1.38102390e-31 3.78347844e-28 -2.57952833e-10] [-8.99069944e-43 -3.78278793e-28 2.57952833e-10] [-4.60341299e-31 2.57952833e-10 -3.78439912e-28] [ 7.13529014e-31 -2.57952833e-10 3.78416895e-28] [-4.14307169e-31 -3.78578014e-28 2.57952833e-10] [-4.60341299e-31 3.78462929e-28 -2.57952833e-10]] stress = [-2.29659407e-12 -2.29659407e-12 -2.29659407e-12 2.00701763e-30 -9.00406869e-60 -1.66157629e-61] energy per atom = -4.9964428579648414 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0