element(s): ['Ni', 'Ti'] AFLOW prototype label: AB_hP18_157_ab2c_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3975', '0.72816492', '0.54916811', '0.0034998236', '0.37822799', '0.91361595', '0.31559392', '0.81503935', '0.64430948', '0.091816939', '0.3187876', '0.29856606', '0.65563061', '0.60078388'] model name: MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.54916811] [0.33333333 0.66666667 0.37822799] [0.31559392 0. 0.81503935] [0.64430948 0. 0.09181694] [0. 0. 0.00349982] [0.33333333 0.66666667 0.91361595] [0.3187876 0. 0.29856606] [0.65563061 0. 0.60078388]] spacegroup = 157 cell = [[7.3975, 0, 0], [-3.69875, 6.4064229244954, 0], [0, 0, 5.3866]] ========================================= Step Time Energy fmax BFGS: 0 12:42:51 -88.905856 0.688211 BFGS: 1 12:42:52 -88.942907 0.550088 BFGS: 2 12:42:52 -89.049665 0.463100 BFGS: 3 12:42:52 -89.062425 0.451653 BFGS: 4 12:42:52 -89.089472 0.403622 BFGS: 5 12:42:53 -89.117373 0.332267 BFGS: 6 12:42:53 -89.140906 0.254058 BFGS: 7 12:42:53 -89.152560 0.189210 BFGS: 8 12:42:54 -89.157263 0.174701 BFGS: 9 12:42:54 -89.164141 0.147607 BFGS: 10 12:42:54 -89.168958 0.128901 BFGS: 11 12:42:55 -89.172221 0.117978 BFGS: 12 12:42:55 -89.173733 0.107982 BFGS: 13 12:42:55 -89.175325 0.108529 BFGS: 14 12:42:55 -89.177248 0.061785 BFGS: 15 12:42:55 -89.178866 0.072288 BFGS: 16 12:42:55 -89.179852 0.073886 BFGS: 17 12:42:55 -89.180653 0.100042 BFGS: 18 12:42:55 -89.181733 0.100549 BFGS: 19 12:42:55 -89.183018 0.064613 BFGS: 20 12:42:55 -89.184081 0.053060 BFGS: 21 12:42:55 -89.184820 0.067946 BFGS: 22 12:42:55 -89.185537 0.084731 BFGS: 23 12:42:55 -89.186453 0.083489 BFGS: 24 12:42:55 -89.187294 0.064344 BFGS: 25 12:42:55 -89.187686 0.030620 BFGS: 26 12:42:55 -89.187791 0.020207 BFGS: 27 12:42:55 -89.187847 0.018727 BFGS: 28 12:42:55 -89.187929 0.016606 BFGS: 29 12:42:55 -89.188008 0.012470 BFGS: 30 12:42:55 -89.188055 0.010252 BFGS: 31 12:42:55 -89.188078 0.009379 BFGS: 32 12:42:55 -89.188094 0.007338 BFGS: 33 12:42:55 -89.188109 0.006423 BFGS: 34 12:42:55 -89.188117 0.005695 BFGS: 35 12:42:55 -89.188120 0.004708 BFGS: 36 12:42:55 -89.188122 0.005255 BFGS: 37 12:42:55 -89.188126 0.005889 BFGS: 38 12:42:55 -89.188133 0.005250 BFGS: 39 12:42:55 -89.188139 0.003713 BFGS: 40 12:42:55 -89.188142 0.002386 BFGS: 41 12:42:55 -89.188143 0.002505 BFGS: 42 12:42:55 -89.188144 0.002260 BFGS: 43 12:42:55 -89.188145 0.001838 BFGS: 44 12:42:55 -89.188147 0.001914 BFGS: 45 12:42:55 -89.188148 0.001814 BFGS: 46 12:42:55 -89.188148 0.001469 BFGS: 47 12:42:55 -89.188148 0.001105 BFGS: 48 12:42:55 -89.188149 0.000917 BFGS: 49 12:42:55 -89.188149 0.000705 BFGS: 50 12:42:55 -89.188149 0.000507 BFGS: 51 12:42:55 -89.188149 0.000520 BFGS: 52 12:42:55 -89.188149 0.000419 BFGS: 53 12:42:55 -89.188149 0.000211 BFGS: 54 12:42:55 -89.188149 0.000073 BFGS: 55 12:42:56 -89.188149 0.000011 BFGS: 56 12:42:56 -89.188149 0.000003 BFGS: 57 12:42:56 -89.188149 0.000002 BFGS: 58 12:42:56 -89.188149 0.000001 BFGS: 59 12:42:56 -89.188149 0.000001 BFGS: 60 12:42:56 -89.188149 0.000001 BFGS: 61 12:42:56 -89.188149 0.000000 BFGS: 62 12:42:56 -89.188149 0.000000 BFGS: 63 12:42:56 -89.188149 0.000000 BFGS: 64 12:42:56 -89.188149 0.000000 BFGS: 65 12:42:56 -89.188149 0.000000 BFGS: 66 12:42:56 -89.188149 0.000000 BFGS: 67 12:42:56 -89.188149 0.000000 BFGS: 68 12:42:56 -89.188149 0.000000 BFGS: 69 12:42:56 -89.188149 0.000000 BFGS: 70 12:42:56 -89.188149 0.000000 BFGS: 71 12:42:56 -89.188149 0.000000 BFGS: 72 12:42:56 -89.188149 0.000000 Minimization converged after 72 steps. Maximum force component: 8.059095774367471e-09 eV/Angstrom Maximum stress component: 2.053014979079163e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[6.64511905e-56 0.00000000e+00 5.25818202e-01] [3.33333333e-01 6.66666667e-01 3.97667237e-01] [6.66666667e-01 3.33333333e-01 3.97667237e-01] [3.15384443e-01 5.18164300e-32 7.98473295e-01] [1.00000000e+00 3.15384443e-01 7.98473295e-01] [6.84615557e-01 6.84615557e-01 7.98473295e-01] [6.44569751e-01 3.15247024e-32 1.03685440e-01] [1.00000000e+00 6.44569751e-01 1.03685440e-01] [3.55430249e-01 3.55430249e-01 1.03685440e-01] [6.33910177e-37 2.81347826e-55 2.94315815e-03] [3.33333333e-01 6.66666667e-01 9.12708173e-01] [6.66666667e-01 3.33333333e-01 9.12708173e-01] [3.18227198e-01 3.99192023e-32 2.92862227e-01] [1.00000000e+00 3.18227198e-01 2.92862227e-01] [6.81772802e-01 6.81772802e-01 2.92862227e-01] [6.55775981e-01 0.00000000e+00 6.06799813e-01] [1.00000000e+00 6.55775981e-01 6.06799813e-01] [3.44224019e-01 3.44224019e-01 6.06799813e-01]] cellpar = Cell([[7.364771522913693, -7.805362847906352e-18, -1.891072513519191e-39], [-3.6823857614568465, 6.378079231911471, 1.1455749350186861e-37], [-1.3737150951554173e-39, 3.5346368943324672e-37, 5.251469230206019]]) forces = [[-5.65174780e-49 1.45422267e-46 2.16056297e-09] [ 2.42074180e-31 1.44107686e-46 2.14484372e-09] [ 2.42074180e-31 1.44107686e-46 2.14484372e-09] [-9.78676778e-10 1.03722530e-27 5.98296930e-09] [ 4.89338389e-10 -8.47558951e-10 5.98296930e-09] [ 4.89338389e-10 8.47558951e-10 5.98296930e-09] [ 2.59165059e-09 -2.74627465e-27 7.75327257e-09] [-1.29582530e-09 2.24443525e-09 7.75327257e-09] [-1.29582530e-09 -2.24443525e-09 7.75327257e-09] [ 4.47896322e-49 -1.15245939e-46 -1.71222822e-09] [ 7.50380826e-49 -1.93076699e-46 -2.86857285e-09] [ 7.50380826e-49 -1.93076699e-46 -2.86857285e-09] [-2.20729775e-09 2.33934750e-27 -5.34410494e-09] [ 1.10364887e-09 -1.91157592e-09 -5.34410494e-09] [ 1.10364887e-09 1.91157592e-09 -5.34410494e-09] [ 3.81865160e-09 -4.04709925e-27 -8.05909577e-09] [-1.90932580e-09 3.30704929e-09 -8.05909577e-09] [-1.90932580e-09 -3.30704929e-09 -8.05909577e-09]] stress = [ 2.05301498e-11 2.05301498e-11 -6.22913479e-12 -1.71871874e-48 -1.51366371e-49 -8.31516599e-27] energy per atom = -4.954897167049867 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0