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 13:04:58 -436.636975 0.372632 BFGS: 1 13:04:58 -436.657351 0.370108 BFGS: 2 13:04:58 -436.766979 0.343957 BFGS: 3 13:04:59 -436.783753 0.330366 BFGS: 4 13:04:59 -436.796566 0.322049 BFGS: 5 13:04:59 -436.831813 0.303394 BFGS: 6 13:05:00 -436.867297 0.286492 BFGS: 7 13:05:00 -436.902541 0.270901 BFGS: 8 13:05:01 -436.936407 0.256256 BFGS: 9 13:05:02 -436.968310 0.242270 BFGS: 10 13:05:03 -436.998377 0.228742 BFGS: 11 13:05:03 -437.027118 0.215548 BFGS: 12 13:05:03 -437.055096 0.202615 BFGS: 13 13:05:04 -437.082751 0.189896 BFGS: 14 13:05:04 -437.110364 0.177363 BFGS: 15 13:05:04 -437.138072 0.178081 BFGS: 16 13:05:04 -437.165902 0.182463 BFGS: 17 13:05:04 -437.193800 0.184384 BFGS: 18 13:05:05 -437.221647 0.183972 BFGS: 19 13:05:05 -437.249273 0.181326 BFGS: 20 13:05:05 -437.276463 0.176520 BFGS: 21 13:05:05 -437.302962 0.169603 BFGS: 22 13:05:06 -437.328481 0.160607 BFGS: 23 13:05:06 -437.352696 0.149538 BFGS: 24 13:05:07 -437.375253 0.136377 BFGS: 25 13:05:07 -437.395766 0.121060 BFGS: 26 13:05:07 -437.413810 0.103462 BFGS: 27 13:05:08 -437.428907 0.083338 BFGS: 28 13:05:08 -437.440493 0.060191 BFGS: 29 13:05:09 -437.447813 0.032786 BFGS: 30 13:05:09 -437.449761 0.009484 BFGS: 31 13:05:09 -437.449988 0.006215 BFGS: 32 13:05:10 -437.450329 0.000612 BFGS: 33 13:05:10 -437.450332 0.000138 BFGS: 34 13:05:10 -437.450332 0.000056 BFGS: 35 13:05:11 -437.450332 0.000019 BFGS: 36 13:05:11 -437.450332 0.000001 BFGS: 37 13:05:12 -437.450332 0.000000 BFGS: 38 13:05:12 -437.450332 0.000000 Minimization converged after 38 steps. Maximum force component: 1.685350882813802e-09 eV/Angstrom Maximum stress component: 5.113403896548563e-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([[11.55575647347444, -6.575504943691443e-33, -2.76167870047971e-32], [-9.016298785224698e-32, 11.55575647347444, -1.4461757964745954e-18], [-7.769016384895396e-33, -1.446175796474596e-18, 11.55575647347444]]) forces = [[ 1.68535088e-09 1.68535088e-09 1.68535088e-09] [-1.68535088e-09 -1.68535088e-09 1.68535088e-09] [-1.68535088e-09 1.68535088e-09 -1.68535088e-09] [ 1.68535088e-09 -1.68535088e-09 -1.68535088e-09] [ 1.68535088e-09 1.68535088e-09 -1.68535088e-09] [-1.68535088e-09 -1.68535088e-09 -1.68535088e-09] [ 1.68535088e-09 -1.68535088e-09 1.68535088e-09] [-1.68535088e-09 1.68535088e-09 1.68535088e-09] [ 1.68535088e-09 1.68535088e-09 -1.68535088e-09] [ 1.68535088e-09 -1.68535088e-09 1.68535088e-09] [-1.68535088e-09 1.68535088e-09 1.68535088e-09] [-1.68535088e-09 -1.68535088e-09 1.68535088e-09] [-1.68535088e-09 1.68535088e-09 -1.68535088e-09] [ 1.68535088e-09 -1.68535088e-09 -1.68535088e-09] [ 1.68535088e-09 1.68535088e-09 1.68535088e-09] [-1.68535088e-09 -1.68535088e-09 1.68535088e-09] [-1.68535088e-09 1.68535088e-09 -1.68535088e-09] [ 1.68535088e-09 1.68535088e-09 -1.68535088e-09] [-1.68535088e-09 -1.68535088e-09 -1.68535088e-09] [ 1.68535088e-09 -1.68535088e-09 1.68535088e-09] [ 1.68535088e-09 1.68535088e-09 -1.68535088e-09] [ 1.68535088e-09 -1.68535088e-09 1.68535088e-09] [-1.68535088e-09 -1.68535088e-09 1.68535088e-09] [-1.68535088e-09 1.68535088e-09 -1.68535088e-09] [ 1.68535088e-09 1.68535088e-09 1.68535088e-09] [ 1.68535088e-09 -1.68535088e-09 -1.68535088e-09] [-1.68535088e-09 -1.68535088e-09 -1.68535088e-09] [-1.68535088e-09 1.68535088e-09 1.68535088e-09] [-1.68535088e-09 1.68535088e-09 1.68535088e-09] [ 1.68535088e-09 -1.68535088e-09 -1.68535088e-09] [ 1.68535088e-09 1.68535088e-09 1.68535088e-09] [-1.68535088e-09 -1.68535088e-09 -1.68535088e-09] [-4.62916010e-31 3.26415136e-32 -1.18696413e-31] [-8.84288276e-31 -2.61132108e-31 6.52830271e-32] [ 7.12178478e-32 2.21813922e-31 3.14545494e-31] [ 1.89914261e-31 7.71526684e-32 -8.54614173e-31] [ 2.76324304e-63 -3.67958880e-31 1.60240157e-31] [ 4.03567804e-31 -2.13653543e-31 -7.12178478e-32] [ 4.74785652e-32 -6.17221347e-31 -1.69142388e-31] [-3.32349956e-31 1.06826772e-31 -1.78044619e-32] [-2.96741032e-32 -4.68850831e-31 1.42435696e-31] [ 9.49571303e-32 4.15437445e-31 -3.56089239e-31] [-9.81470964e-31 -2.37392826e-31 9.49571303e-32] [-1.42435696e-31 -5.93482065e-32 2.01783902e-31] [-3.32349956e-31 1.42435696e-31 -1.12761592e-31] [ 1.54305337e-31 1.42435696e-31 -6.23156168e-32] [ 1.18696413e-31 -1.66174978e-31 3.85763342e-31] [-3.67958880e-31 -1.18696413e-32 4.74785652e-32] [-5.44327890e-10 -2.07718723e-32 7.12178478e-32] [ 5.44327890e-10 2.50746172e-31 -2.67066929e-31] [ 5.44327890e-10 5.34133858e-32 1.88430556e-31] [-5.44327890e-10 -1.96961860e-31 -4.30274497e-31] [-7.12178477e-32 -5.44327890e-10 6.80664605e-29] [-4.74785652e-32 5.44327890e-10 -6.81065206e-29] [-1.42435696e-31 5.44327890e-10 -6.81807058e-29] [ 3.78344816e-32 -5.44327890e-10 6.82311518e-29] [-2.37392826e-32 6.80590420e-29 -5.44327890e-10] [ 1.48370516e-32 -6.80501398e-29 5.44327890e-10] [-1.72109799e-31 -6.81925755e-29 5.44327890e-10] [-8.90223097e-33 6.79848568e-29 -5.44327890e-10] [-1.00891951e-31 -5.44327890e-10 6.82311518e-29] [ 1.21663823e-31 5.44327890e-10 -6.84893165e-29] [-1.18696413e-31 5.44327890e-10 -6.82786304e-29] [-8.30874890e-32 -5.44327890e-10 6.83112719e-29] [-5.44327890e-10 1.78044619e-31 5.93482065e-33] [ 5.44327890e-10 -2.87838801e-31 -8.30874890e-32] [ 5.44327890e-10 -2.37392826e-32 -3.08610674e-31] [-5.44327890e-10 1.92139818e-31 1.79812315e-31] [-3.56089239e-32 -6.80264005e-29 5.44327890e-10] [-2.96741032e-32 6.81332273e-29 -5.44327890e-10] [ 9.49571303e-32 6.81384202e-29 -5.44327890e-10] [-9.79245407e-32 -6.79907916e-29 5.44327890e-10] [-5.44327890e-10 6.08319116e-32 8.30874890e-32] [ 5.44327890e-10 -2.37392826e-31 2.58164698e-31] [ 1.48370516e-31 -5.44327890e-10 6.85249254e-29] [-8.90223097e-32 5.44327890e-10 -6.81272925e-29] [-1.78044619e-31 6.79789219e-29 -5.44327890e-10] [ 1.45403106e-31 -6.80877888e-29 5.44327890e-10] [-1.18696413e-32 -5.44327890e-10 6.84507402e-29] [ 2.13653543e-31 5.44327890e-10 -6.78898996e-29] [ 5.44327890e-10 -2.96741032e-32 -6.82504374e-32] [-5.44327890e-10 1.30566054e-31 -1.18696413e-31] [-7.12178478e-32 6.79907916e-29 -5.44327890e-10] [ 6.37993219e-32 -6.79870823e-29 5.44327890e-10] [-5.44327890e-10 -1.78044619e-32 1.48370516e-31] [ 5.44327890e-10 -5.93482065e-32 -2.16620954e-31] [-1.89914261e-31 5.44327890e-10 -6.83053371e-29] [-5.04459755e-32 -5.44327890e-10 6.81510317e-29] [ 5.44327890e-10 1.43919401e-31 -1.83979440e-31] [-5.44327890e-10 1.54305337e-31 9.49571303e-32] [ 1.30566054e-31 -6.80857487e-29 5.44327890e-10] [-3.56089239e-32 6.80620094e-29 -5.44327890e-10] [-1.33533465e-31 -5.44327890e-10 6.81450969e-29] [ 2.25523185e-31 5.44327890e-10 -6.82578585e-29] [-4.74785652e-32 6.80085960e-29 -5.44327890e-10] [ 4.08018919e-32 -6.80145309e-29 5.44327890e-10]] stress = [ 5.11340390e-11 5.11340390e-11 5.11340390e-11 -5.52354676e-27 4.16066571e-60 3.37138929e-59] energy per atom = -4.556774289218438 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0