element(s): ['Cu', '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: ['11.7212', '0.790376', '0.44155649'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Ti', 'Ti'] representative atom coordinates = [[0.915376 0.915376 0.915376 ] [0.125 0.125 0.125 ] [0.68344351 0. 0. ]] spacegroup = 227 cell = [[11.7212, 0, 0], [0, 11.7212, 0], [0, 0, 11.7212]] ========================================= Step Time Energy fmax BFGS: 0 10:31:40 -436.636975 0.3726 BFGS: 1 10:31:40 -436.657351 0.3701 BFGS: 2 10:31:41 -436.766979 0.3440 BFGS: 3 10:31:41 -436.783753 0.3304 BFGS: 4 10:31:41 -436.796566 0.3220 BFGS: 5 10:31:41 -436.831813 0.3034 BFGS: 6 10:31:41 -436.867297 0.2865 BFGS: 7 10:31:41 -436.902541 0.2709 BFGS: 8 10:31:41 -436.936407 0.2563 BFGS: 9 10:31:41 -436.968310 0.2423 BFGS: 10 10:31:41 -436.998377 0.2287 BFGS: 11 10:31:41 -437.027118 0.2155 BFGS: 12 10:31:41 -437.055096 0.2026 BFGS: 13 10:31:41 -437.082751 0.1899 BFGS: 14 10:31:42 -437.110364 0.1774 BFGS: 15 10:31:42 -437.138072 0.1781 BFGS: 16 10:31:42 -437.165902 0.1825 BFGS: 17 10:31:42 -437.193800 0.1844 BFGS: 18 10:31:42 -437.221647 0.1840 BFGS: 19 10:31:42 -437.249273 0.1813 BFGS: 20 10:31:42 -437.276463 0.1765 BFGS: 21 10:31:42 -437.302962 0.1696 BFGS: 22 10:31:42 -437.328481 0.1606 BFGS: 23 10:31:42 -437.352696 0.1495 BFGS: 24 10:31:42 -437.375253 0.1364 BFGS: 25 10:31:42 -437.395766 0.1211 BFGS: 26 10:31:43 -437.413810 0.1035 BFGS: 27 10:31:43 -437.428907 0.0833 BFGS: 28 10:31:43 -437.440493 0.0602 BFGS: 29 10:31:43 -437.447813 0.0328 BFGS: 30 10:31:43 -437.449761 0.0095 BFGS: 31 10:31:43 -437.449988 0.0062 BFGS: 32 10:31:43 -437.450329 0.0006 BFGS: 33 10:31:43 -437.450332 0.0001 BFGS: 34 10:31:43 -437.450332 0.0001 BFGS: 35 10:31:43 -437.450332 0.0000 BFGS: 36 10:31:43 -437.450332 0.0000 BFGS: 37 10:31:43 -437.450332 0.0000 BFGS: 38 10:31:44 -437.450332 0.0000 Minimization converged after 38 steps. Maximum force component: 1.6853525353186132e-09 eV/Angstrom Maximum stress component: 5.1134376446743073e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', '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 = [[9.15951622e-01 9.15951622e-01 9.15951622e-01] [8.40483776e-02 5.84048378e-01 4.15951622e-01] [5.84048378e-01 4.15951622e-01 8.40483776e-02] [4.15951622e-01 8.40483776e-02 5.84048378e-01] [6.65951622e-01 1.65951622e-01 8.34048378e-01] [3.34048378e-01 3.34048378e-01 3.34048378e-01] [1.65951622e-01 8.34048378e-01 6.65951622e-01] [8.34048378e-01 6.65951622e-01 1.65951622e-01] [1.65951622e-01 6.65951622e-01 8.34048378e-01] [6.65951622e-01 8.34048378e-01 1.65951622e-01] [8.34048378e-01 1.65951622e-01 6.65951622e-01] [5.84048378e-01 8.40483776e-02 4.15951622e-01] [8.40483776e-02 4.15951622e-01 5.84048378e-01] [4.15951622e-01 5.84048378e-01 8.40483776e-02] [9.15951622e-01 4.15951622e-01 4.15951622e-01] [8.40483776e-02 8.40483776e-02 9.15951622e-01] [5.84048378e-01 9.15951622e-01 5.84048378e-01] [6.65951622e-01 6.65951622e-01 3.34048378e-01] [3.34048378e-01 8.34048378e-01 8.34048378e-01] [1.65951622e-01 3.34048378e-01 1.65951622e-01] [1.65951622e-01 1.65951622e-01 3.34048378e-01] [6.65951622e-01 3.34048378e-01 6.65951622e-01] [5.84048378e-01 5.84048378e-01 9.15951622e-01] [8.40483776e-02 9.15951622e-01 8.40483776e-02] [4.15951622e-01 9.15951622e-01 4.15951622e-01] [9.15951622e-01 8.40483776e-02 8.40483776e-02] [8.34048378e-01 3.34048378e-01 8.34048378e-01] [3.34048378e-01 6.65951622e-01 6.65951622e-01] [3.34048378e-01 1.65951622e-01 1.65951622e-01] [9.15951622e-01 5.84048378e-01 5.84048378e-01] [4.15951622e-01 4.15951622e-01 9.15951622e-01] [8.34048378e-01 8.34048378e-01 3.34048378e-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] [6.83195419e-01 2.27326149e-16 3.03101532e-16] [3.16804581e-01 5.00000000e-01 5.00000000e-01] [8.16804581e-01 5.00000000e-01 3.03101532e-16] [1.83195419e-01 2.27326149e-16 5.00000000e-01] [1.51550766e-16 6.83195419e-01 3.03101532e-16] [5.00000000e-01 3.16804581e-01 5.00000000e-01] [1.51550766e-16 8.16804581e-01 5.00000000e-01] [5.00000000e-01 1.83195419e-01 3.03101532e-16] [2.27326149e-16 2.27326149e-16 6.83195419e-01] [5.00000000e-01 5.00000000e-01 3.16804581e-01] [5.00000000e-01 2.27326149e-16 8.16804581e-01] [2.27326149e-16 5.00000000e-01 1.83195419e-01] [7.50000000e-01 9.33195419e-01 7.50000000e-01] [2.50000000e-01 5.66804581e-01 2.50000000e-01] [2.50000000e-01 6.68045811e-02 7.50000000e-01] [7.50000000e-01 4.33195419e-01 2.50000000e-01] [4.33195419e-01 2.50000000e-01 7.50000000e-01] [6.68045811e-02 7.50000000e-01 2.50000000e-01] [5.66804581e-01 2.50000000e-01 2.50000000e-01] [9.33195419e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 6.68045811e-02] [2.50000000e-01 7.50000000e-01 4.33195419e-01] [7.50000000e-01 7.50000000e-01 9.33195419e-01] [2.50000000e-01 2.50000000e-01 5.66804581e-01] [4.33195419e-01 7.50000000e-01 2.50000000e-01] [6.68045811e-02 2.50000000e-01 7.50000000e-01] [2.50000000e-01 4.33195419e-01 7.50000000e-01] [7.50000000e-01 6.68045811e-02 2.50000000e-01] [7.50000000e-01 2.50000000e-01 4.33195419e-01] [2.50000000e-01 7.50000000e-01 6.68045811e-02] [1.51550766e-16 1.83195419e-01 5.00000000e-01] [5.00000000e-01 8.16804581e-01 3.03101532e-16] [8.16804581e-01 2.27326149e-16 5.00000000e-01] [1.83195419e-01 5.00000000e-01 3.03101532e-16] [5.00000000e-01 2.27326149e-16 1.83195419e-01] [1.51550766e-16 5.00000000e-01 8.16804581e-01] [6.83195419e-01 5.00000000e-01 5.00000000e-01] [3.16804581e-01 2.27326149e-16 3.03101532e-16] [1.51550766e-16 3.16804581e-01 3.03101532e-16] [5.00000000e-01 6.83195419e-01 5.00000000e-01] [5.66804581e-01 7.50000000e-01 7.50000000e-01] [9.33195419e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.66804581e-01] [2.50000000e-01 2.50000000e-01 9.33195419e-01] [2.50000000e-01 9.33195419e-01 2.50000000e-01] [7.50000000e-01 5.66804581e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 6.83195419e-01] [1.51550766e-16 2.27326149e-16 3.16804581e-01]] cellpar = Cell([[11.555756473474442, -6.794139836934483e-33, 6.877091494311063e-34], [6.162543714570982e-33, 11.555756473474442, 2.4138520716521373e-18], [-1.3605490489376474e-32, 2.413852071652188e-18, 11.555756473474442]]) forces = [[ 1.68535254e-09 1.68535254e-09 1.68535254e-09] [-1.68535254e-09 -1.68535254e-09 1.68535254e-09] [-1.68535254e-09 1.68535254e-09 -1.68535254e-09] [ 1.68535254e-09 -1.68535254e-09 -1.68535254e-09] [ 1.68535254e-09 1.68535254e-09 -1.68535254e-09] [-1.68535254e-09 -1.68535254e-09 -1.68535254e-09] [ 1.68535254e-09 -1.68535254e-09 1.68535254e-09] [-1.68535254e-09 1.68535254e-09 1.68535254e-09] [ 1.68535254e-09 1.68535254e-09 -1.68535254e-09] [ 1.68535254e-09 -1.68535254e-09 1.68535254e-09] [-1.68535254e-09 1.68535254e-09 1.68535254e-09] [-1.68535254e-09 -1.68535254e-09 1.68535254e-09] [-1.68535254e-09 1.68535254e-09 -1.68535254e-09] [ 1.68535254e-09 -1.68535254e-09 -1.68535254e-09] [ 1.68535254e-09 1.68535254e-09 1.68535254e-09] [-1.68535254e-09 -1.68535254e-09 1.68535254e-09] [-1.68535254e-09 1.68535254e-09 -1.68535254e-09] [ 1.68535254e-09 1.68535254e-09 -1.68535254e-09] [-1.68535254e-09 -1.68535254e-09 -1.68535254e-09] [ 1.68535254e-09 -1.68535254e-09 1.68535254e-09] [ 1.68535254e-09 1.68535254e-09 -1.68535254e-09] [ 1.68535254e-09 -1.68535254e-09 1.68535254e-09] [-1.68535254e-09 -1.68535254e-09 1.68535254e-09] [-1.68535254e-09 1.68535254e-09 -1.68535254e-09] [ 1.68535254e-09 1.68535254e-09 1.68535254e-09] [ 1.68535254e-09 -1.68535254e-09 -1.68535254e-09] [-1.68535254e-09 -1.68535254e-09 -1.68535254e-09] [-1.68535254e-09 1.68535254e-09 1.68535254e-09] [-1.68535254e-09 1.68535254e-09 1.68535254e-09] [ 1.68535254e-09 -1.68535254e-09 -1.68535254e-09] [ 1.68535254e-09 1.68535254e-09 1.68535254e-09] [-1.68535254e-09 -1.68535254e-09 -1.68535254e-09] [-1.89914261e-31 4.51046369e-31 7.56689632e-32] [-2.37392826e-31 2.13653543e-31 7.12178478e-32] [ 4.27307087e-31 1.89914261e-31 -8.07135608e-31] [ 1.66174978e-31 -3.56089239e-31 9.49571303e-32] [-7.95265967e-31 2.37392826e-32 -2.37392826e-31] [ 9.49571303e-32 3.20480315e-31 -4.27307087e-31] [ 3.08610674e-31 3.08610674e-31 -7.59657043e-31] [-7.12178478e-32 5.22264217e-31 2.37392826e-31] [-9.02092738e-31 -3.34721519e-50 -1.60240157e-31] [-3.56089239e-31 -1.89914261e-31 4.74785652e-32] [-3.56089239e-31 9.49571303e-32 1.66174978e-31] [-9.49571303e-32 2.13653543e-31 4.51046369e-31] [-1.78044619e-31 3.79828521e-31 9.49571303e-32] [ 2.56680993e-31 -1.18696413e-31 -1.54305337e-31] [-6.52830271e-31 2.37392826e-31 -4.74785652e-32] [-2.37392826e-31 2.61132108e-31 1.89914261e-31] [-5.44330530e-10 5.93482065e-33 -3.23943372e-44] [ 5.44330530e-10 -2.44811352e-32 -4.15437445e-32] [ 5.44330530e-10 -1.78044619e-32 9.49571303e-32] [-5.44330530e-10 3.20035961e-43 -4.74785652e-32] [ 5.93482065e-32 -5.44330530e-10 -1.13711215e-28] [-2.81903981e-32 5.44330530e-10 1.13685992e-28] [ 2.96741032e-32 5.44330530e-10 1.13614774e-28] [ 4.15437445e-32 -5.44330530e-10 -1.13712698e-28] [ 4.45111548e-32 -1.13691926e-28 -5.44330530e-10] [ 8.90223097e-33 1.13742372e-28 5.44330530e-10] [ 2.67066929e-32 1.13715666e-28 5.44330530e-10] [-5.34133858e-32 -1.13712698e-28 -5.44330530e-10] [ 1.78044619e-32 -5.44330530e-10 -1.13709731e-28] [-4.26565234e-32 5.44330530e-10 1.13724568e-28] [-9.64408355e-33 5.44330530e-10 1.13786884e-28] [ 6.67667323e-33 -5.44330530e-10 -1.13899645e-28] [-5.44330530e-10 -2.37392826e-32 1.17212708e-31] [ 5.44330530e-10 6.82504374e-32 6.52830271e-32] [ 5.44330530e-10 -1.18696413e-32 5.93482065e-33] [-5.44330530e-10 -1.12761592e-31 -7.12178478e-32] [-6.23156168e-32 1.13748307e-28 5.44330530e-10] [-7.12178478e-32 -1.13641480e-28 -5.44330530e-10] [-9.49571303e-32 -1.13638513e-28 -5.44330530e-10] [ 7.12178478e-32 1.13651124e-28 5.44330530e-10] [-5.44330530e-10 -2.37392826e-32 -1.72109799e-31] [ 5.44330530e-10 -5.30424595e-32 4.15437445e-32] [ 1.18696413e-32 -5.44330530e-10 -1.13608839e-28] [-2.37392826e-32 5.44330530e-10 1.13653350e-28] [ 2.96741032e-33 -1.13775014e-28 -5.44330530e-10] [ 2.96741032e-33 1.13721600e-28 5.44330530e-10] [ 4.74785652e-32 -5.44330530e-10 -1.13721600e-28] [ 3.85763342e-32 5.44330530e-10 1.13620709e-28] [ 5.44330530e-10 8.30874890e-32 2.96741032e-33] [-5.44330530e-10 1.33533465e-32 -3.56089239e-32] [ 6.82504374e-32 -1.13668187e-28 -5.44330530e-10] [-2.07718723e-32 1.13663736e-28 5.44330530e-10] [-5.44330530e-10 -6.52830271e-32 -6.82504374e-32] [ 5.44330530e-10 4.15437445e-32 3.20851241e-32] [-5.78645013e-32 5.44330530e-10 1.13607355e-28] [ 7.54835001e-32 -5.44330530e-10 -1.13549491e-28] [ 5.44330530e-10 -5.26715332e-32 9.79245407e-32] [-5.44330530e-10 7.12178478e-32 8.60548994e-32] [ 1.98445565e-32 1.13766112e-28 5.44330530e-10] [ 5.93482065e-33 -1.13680057e-28 -5.44330530e-10] [ 4.74785652e-32 -5.44330530e-10 -1.13706763e-28] [-1.18696413e-32 5.44330530e-10 1.13733470e-28] [ 3.70926290e-32 -1.13685992e-28 -5.44330530e-10] [-6.76940480e-33 1.13709731e-28 5.44330530e-10]] stress = [ 5.11343764e-11 5.11343764e-11 5.11343764e-11 3.56938846e-26 -3.07682250e-35 -7.09279195e-51] energy per atom = -4.556774289218444 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0