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 20:05:26 -474.339042 0.826575 BFGS: 1 20:05:26 -474.721152 0.830250 BFGS: 2 20:05:26 -475.883841 0.831043 BFGS: 3 20:05:27 -476.551064 0.815453 BFGS: 4 20:05:27 -476.875207 0.715844 BFGS: 5 20:05:27 -476.962228 0.660467 BFGS: 6 20:05:27 -477.002203 0.646482 BFGS: 7 20:05:27 -477.072677 0.637574 BFGS: 8 20:05:27 -477.147119 0.636116 BFGS: 9 20:05:27 -477.224929 0.636521 BFGS: 10 20:05:27 -477.305000 0.635964 BFGS: 11 20:05:27 -477.386469 0.633039 BFGS: 12 20:05:27 -477.468662 0.627245 BFGS: 13 20:05:27 -477.551046 0.618657 BFGS: 14 20:05:27 -477.633213 0.607678 BFGS: 15 20:05:27 -477.714829 0.594845 BFGS: 16 20:05:28 -477.795822 0.580737 BFGS: 17 20:05:28 -477.875931 0.565854 BFGS: 18 20:05:28 -477.954829 0.550603 BFGS: 19 20:05:28 -478.032212 0.535304 BFGS: 20 20:05:28 -478.107806 0.520106 BFGS: 21 20:05:28 -478.181380 0.504967 BFGS: 22 20:05:28 -478.252805 0.489845 BFGS: 23 20:05:28 -478.322042 0.474703 BFGS: 24 20:05:28 -478.389123 0.459518 BFGS: 25 20:05:28 -478.454145 0.444269 BFGS: 26 20:05:28 -478.517398 0.428967 BFGS: 27 20:05:28 -478.578981 0.413600 BFGS: 28 20:05:29 -478.638996 0.398158 BFGS: 29 20:05:29 -478.697541 0.382634 BFGS: 30 20:05:29 -478.754710 0.367022 BFGS: 31 20:05:29 -478.810583 0.351320 BFGS: 32 20:05:29 -478.865229 0.335524 BFGS: 33 20:05:29 -478.918698 0.319632 BFGS: 34 20:05:29 -478.971024 0.303643 BFGS: 35 20:05:29 -479.022223 0.287552 BFGS: 36 20:05:29 -479.072294 0.271359 BFGS: 37 20:05:29 -479.121217 0.255060 BFGS: 38 20:05:29 -479.168955 0.238653 BFGS: 39 20:05:29 -479.215453 0.222132 BFGS: 40 20:05:29 -479.260639 0.213528 BFGS: 41 20:05:30 -479.304420 0.205591 BFGS: 42 20:05:30 -479.346689 0.196762 BFGS: 43 20:05:30 -479.387313 0.187014 BFGS: 44 20:05:30 -479.426143 0.176310 BFGS: 45 20:05:30 -479.463003 0.164601 BFGS: 46 20:05:30 -479.497691 0.151819 BFGS: 47 20:05:30 -479.529973 0.137875 BFGS: 48 20:05:30 -479.559574 0.122639 BFGS: 49 20:05:30 -479.586167 0.105929 BFGS: 50 20:05:30 -479.609352 0.087453 BFGS: 51 20:05:30 -479.628608 0.072995 BFGS: 52 20:05:30 -479.643184 0.057249 BFGS: 53 20:05:31 -479.651622 0.033165 BFGS: 54 20:05:31 -479.653593 0.026324 BFGS: 55 20:05:31 -479.657975 0.010970 BFGS: 56 20:05:31 -479.658465 0.002948 BFGS: 57 20:05:31 -479.658511 0.000949 BFGS: 58 20:05:31 -479.658513 0.000425 BFGS: 59 20:05:31 -479.658514 0.000249 BFGS: 60 20:05:31 -479.658514 0.000065 BFGS: 61 20:05:31 -479.658514 0.000011 BFGS: 62 20:05:31 -479.658514 0.000001 BFGS: 63 20:05:31 -479.658514 0.000000 BFGS: 64 20:05:31 -479.658514 0.000000 Minimization converged after 64 steps. Maximum force component: 3.3522452179803214e-10 eV/Angstrom Maximum stress component: 2.2962480200739114e-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([[11.20419694788787, -1.9357984332537414e-32, -3.374558176411931e-33], [9.557838553240988e-34, 11.20419694788787, 4.19242214996438e-18], [3.126074399908778e-33, 4.192422149964395e-18, 11.20419694788787]]) forces = [[ 3.35224522e-10 3.35224522e-10 3.35224522e-10] [-3.35224522e-10 -3.35224522e-10 3.35224522e-10] [-3.35224522e-10 3.35224522e-10 -3.35224522e-10] [ 3.35224522e-10 -3.35224522e-10 -3.35224522e-10] [ 3.35224522e-10 3.35224522e-10 -3.35224522e-10] [-3.35224522e-10 -3.35224522e-10 -3.35224522e-10] [ 3.35224522e-10 -3.35224522e-10 3.35224522e-10] [-3.35224522e-10 3.35224522e-10 3.35224522e-10] [ 3.35224522e-10 3.35224522e-10 -3.35224522e-10] [ 3.35224522e-10 -3.35224522e-10 3.35224522e-10] [-3.35224522e-10 3.35224522e-10 3.35224522e-10] [-3.35224522e-10 -3.35224522e-10 3.35224522e-10] [-3.35224522e-10 3.35224522e-10 -3.35224522e-10] [ 3.35224522e-10 -3.35224522e-10 -3.35224522e-10] [ 3.35224522e-10 3.35224522e-10 3.35224522e-10] [-3.35224522e-10 -3.35224522e-10 3.35224522e-10] [-3.35224522e-10 3.35224522e-10 -3.35224522e-10] [ 3.35224522e-10 3.35224522e-10 -3.35224522e-10] [-3.35224522e-10 -3.35224522e-10 -3.35224522e-10] [ 3.35224522e-10 -3.35224522e-10 3.35224522e-10] [ 3.35224522e-10 3.35224522e-10 -3.35224522e-10] [ 3.35224522e-10 -3.35224522e-10 3.35224522e-10] [-3.35224522e-10 -3.35224522e-10 3.35224522e-10] [-3.35224522e-10 3.35224522e-10 -3.35224522e-10] [ 3.35224522e-10 3.35224522e-10 3.35224522e-10] [ 3.35224522e-10 -3.35224522e-10 -3.35224522e-10] [-3.35224522e-10 -3.35224522e-10 -3.35224522e-10] [-3.35224522e-10 3.35224522e-10 3.35224522e-10] [-3.35224522e-10 3.35224522e-10 3.35224522e-10] [ 3.35224522e-10 -3.35224522e-10 -3.35224522e-10] [ 3.35224522e-10 3.35224522e-10 3.35224522e-10] [-3.35224522e-10 -3.35224522e-10 -3.35224522e-10] [ 1.20839591e-31 1.42705803e-30 6.44477819e-31] [-9.20682599e-31 -1.74929694e-30 7.13529014e-31] [-1.93343346e-30 4.60341299e-32 -2.30170650e-31] [-7.36546079e-31 -2.07153585e-31 -4.60341299e-32] [-5.98443689e-31 2.18662117e-31 -8.05597274e-32] [-1.79533107e-30 4.14307169e-31 -9.66716729e-31] [-1.38102390e-30 -3.68273039e-31 -9.20682599e-32] [ 3.88412971e-31 3.68273039e-31 -5.75426624e-32] [-3.68273039e-31 1.72627987e-32 2.76204780e-31] [-4.14307169e-31 5.06375429e-31 2.57791128e-30] [-9.20682599e-31 -8.28614339e-31 7.36546079e-31] [-2.07153585e-30 -4.60341299e-32 -2.85411606e-30] [ 1.84136520e-31 9.20682599e-31 5.03498296e-31] [-8.57385670e-31 -1.01275086e-30 4.60341299e-31] [-7.04897615e-32 -1.19688738e-30 -8.74648469e-31] [ 3.68273039e-31 5.52409559e-31 1.84136520e-31] [ 2.57951852e-10 1.46733789e-31 -2.76204780e-31] [-2.57951852e-10 4.60341299e-32 2.87713312e-31] [-2.57951852e-10 4.60341299e-32 -1.84136520e-31] [ 2.57951852e-10 -2.01399318e-32 9.78225261e-32] [ 2.58941981e-32 2.57951852e-10 9.64521956e-29] [ 1.38102390e-31 -2.57951852e-10 -9.64597481e-29] [ 2.08592151e-31 -2.57951852e-10 -9.65672810e-29] [-1.61119455e-31 2.57951852e-10 9.67053834e-29] [ 1.98522185e-31 9.65507375e-29 2.57951852e-10] [ 1.61119455e-31 -9.64521956e-29 -2.57951852e-10] [ 6.90511949e-32 -9.65730352e-29 -2.57951852e-10] [-2.01399318e-31 9.66823663e-29 2.57951852e-10] [-1.78382253e-31 2.57951852e-10 9.65615267e-29] [ 6.90511949e-32 -2.57951852e-10 -9.63140933e-29] [-4.60341299e-32 -2.57951852e-10 -9.65902980e-29] [-9.20682599e-32 2.57951852e-10 9.64291786e-29] [ 2.57951852e-10 -8.95507684e-32 2.30170650e-32] [-2.57951852e-10 1.10409984e-31 1.84136520e-31] [-2.57951852e-10 -1.15085325e-32 4.83358364e-31] [ 2.57951852e-10 -1.26593857e-31 -1.61119455e-31] [ 1.03576792e-31 -9.64061615e-29 -2.57951852e-10] [-1.84136520e-31 9.62680591e-29 2.57951852e-10] [-1.92767919e-31 9.64291786e-29 2.57951852e-10] [ 9.20682599e-32 -9.64637042e-29 -2.57951852e-10] [ 2.57951852e-10 -2.18662117e-31 -4.60341299e-32] [-2.57951852e-10 -2.30170650e-32 -3.74027306e-32] [-1.98522185e-31 2.57951852e-10 9.67032255e-29] [ 2.44556315e-31 -2.57951852e-10 -9.62680591e-29] [ 5.75426624e-33 9.65212468e-29 2.57951852e-10] [ 1.76224404e-31 -9.66535950e-29 -2.57951852e-10] [-9.06296933e-32 2.57951852e-10 9.64514764e-29] [ 2.07153585e-31 -2.57951852e-10 -9.62220250e-29] [-2.57951852e-10 1.19401025e-31 -4.60341299e-32] [ 2.57951852e-10 -4.60341299e-32 -7.76917551e-44] [ 4.60341299e-32 9.66420864e-29 2.57951852e-10] [ 1.38102390e-31 -9.64291786e-29 -2.57951852e-10] [ 2.57951852e-10 -2.07153585e-31 1.30909557e-31] [-2.57951852e-10 1.20839591e-31 -1.84136520e-31] [ 1.89890786e-31 -2.57951852e-10 -9.67284004e-29] [-6.90511949e-32 2.57951852e-10 9.64004073e-29] [-2.57951852e-10 3.53887374e-31 -3.33747442e-31] [ 2.57951852e-10 -2.30170650e-32 -1.61119455e-31] [ 1.61119455e-31 -9.66866820e-29 -2.57951852e-10] [ 5.75426624e-32 9.64996683e-29 2.57951852e-10] [-1.43856656e-33 2.57951852e-10 9.64982298e-29] [-2.32328499e-31 -2.57951852e-10 -9.65212468e-29] [-2.53187715e-31 9.66133151e-29 2.57951852e-10] [ 5.15636201e-32 -9.67366722e-29 -2.57951852e-10]] stress = [-2.29624802e-12 -2.29624802e-12 -2.29624802e-12 -1.21682537e-30 1.30917507e-34 -5.40386176e-52] energy per atom = -4.996442857964846 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0