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_MaiselKoZhang_2017_VNiTi__MO_744610363128_001 ==== 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 12:40:47 -90.477835 0.534063 BFGS: 1 12:40:47 -90.516052 0.541771 BFGS: 2 12:40:47 -90.666204 0.552157 BFGS: 3 12:40:48 -90.714766 0.518037 BFGS: 4 12:40:48 -90.734219 0.485300 BFGS: 5 12:40:48 -90.774261 0.410238 BFGS: 6 12:40:48 -90.810702 0.331012 BFGS: 7 12:40:48 -90.839478 0.240608 BFGS: 8 12:40:49 -90.855897 0.220587 BFGS: 9 12:40:49 -90.861495 0.197607 BFGS: 10 12:40:49 -90.874047 0.202394 BFGS: 11 12:40:49 -90.878860 0.152922 BFGS: 12 12:40:49 -90.882876 0.152724 BFGS: 13 12:40:50 -90.885036 0.178694 BFGS: 14 12:40:50 -90.888524 0.162162 BFGS: 15 12:40:50 -90.892835 0.119749 BFGS: 16 12:40:50 -90.897346 0.133721 BFGS: 17 12:40:50 -90.900588 0.140388 BFGS: 18 12:40:51 -90.903161 0.178216 BFGS: 19 12:40:51 -90.906518 0.169676 BFGS: 20 12:40:51 -90.910545 0.101307 BFGS: 21 12:40:51 -90.914047 0.103289 BFGS: 22 12:40:52 -90.916550 0.129359 BFGS: 23 12:40:52 -90.919118 0.161896 BFGS: 24 12:40:52 -90.922892 0.179348 BFGS: 25 12:40:52 -90.927265 0.162207 BFGS: 26 12:40:52 -90.930097 0.096177 BFGS: 27 12:40:52 -90.930888 0.046742 BFGS: 28 12:40:53 -90.931104 0.033137 BFGS: 29 12:40:53 -90.931300 0.032365 BFGS: 30 12:40:53 -90.931531 0.032043 BFGS: 31 12:40:53 -90.931748 0.028141 BFGS: 32 12:40:53 -90.931920 0.025874 BFGS: 33 12:40:53 -90.932094 0.025679 BFGS: 34 12:40:54 -90.932311 0.024253 BFGS: 35 12:40:54 -90.932545 0.020024 BFGS: 36 12:40:54 -90.932723 0.018320 BFGS: 37 12:40:54 -90.932829 0.019103 BFGS: 38 12:40:54 -90.932910 0.017129 BFGS: 39 12:40:55 -90.933033 0.016709 BFGS: 40 12:40:55 -90.933210 0.017135 BFGS: 41 12:40:55 -90.933436 0.015591 BFGS: 42 12:40:55 -90.933582 0.011531 BFGS: 43 12:40:55 -90.933642 0.010765 BFGS: 44 12:40:56 -90.933682 0.009737 BFGS: 45 12:40:56 -90.933714 0.010055 BFGS: 46 12:40:56 -90.933779 0.010762 BFGS: 47 12:40:56 -90.933854 0.009617 BFGS: 48 12:40:56 -90.933909 0.011257 BFGS: 49 12:40:57 -90.933937 0.010549 BFGS: 50 12:40:57 -90.933953 0.007899 BFGS: 51 12:40:57 -90.933965 0.005057 BFGS: 52 12:40:57 -90.933973 0.002293 BFGS: 53 12:40:57 -90.933975 0.001441 BFGS: 54 12:40:57 -90.933976 0.001086 BFGS: 55 12:40:58 -90.933976 0.000851 BFGS: 56 12:40:58 -90.933976 0.000819 BFGS: 57 12:40:58 -90.933976 0.000867 BFGS: 58 12:40:58 -90.933977 0.001047 BFGS: 59 12:40:58 -90.933977 0.000897 BFGS: 60 12:40:59 -90.933977 0.000614 BFGS: 61 12:40:59 -90.933977 0.000268 BFGS: 62 12:40:59 -90.933977 0.000078 BFGS: 63 12:40:59 -90.933977 0.000057 BFGS: 64 12:40:59 -90.933977 0.000014 BFGS: 65 12:41:00 -90.933977 0.000002 BFGS: 66 12:41:00 -90.933977 0.000001 BFGS: 67 12:41:00 -90.933977 0.000000 BFGS: 68 12:41:00 -90.933977 0.000000 BFGS: 69 12:41:00 -90.933977 0.000000 Minimization converged after 69 steps. Maximum force component: 1.9190707587860936e-09 eV/Angstrom Maximum stress component: 2.4035145356684187e-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 = [[9.79578626e-40 0.00000000e+00 4.72692842e-01] [3.33333333e-01 6.66666667e-01 4.34594034e-01] [6.66666667e-01 3.33333333e-01 4.34594034e-01] [3.26942063e-01 0.00000000e+00 7.81687135e-01] [1.00000000e+00 3.26942063e-01 7.81687135e-01] [6.73057937e-01 6.73057937e-01 7.81687135e-01] [6.60313527e-01 1.01134537e-32 1.13506968e-01] [1.00000000e+00 6.60313527e-01 1.13506968e-01] [3.39686473e-01 3.39686473e-01 1.13506968e-01] [8.47963114e-37 0.00000000e+00 9.63684343e-01] [3.33333333e-01 6.66666667e-01 9.39252650e-01] [6.66666667e-01 3.33333333e-01 9.39252650e-01] [3.29210170e-01 4.81449003e-32 2.81573978e-01] [1.00000000e+00 3.29210170e-01 2.81573978e-01] [6.70789830e-01 6.70789830e-01 2.81573978e-01] [6.62684151e-01 2.93108301e-32 6.13533235e-01] [1.00000000e+00 6.62684151e-01 6.13533235e-01] [3.37315849e-01 3.37315849e-01 6.13533235e-01]] cellpar = Cell([[7.344403488138529, 4.037115791634153e-18, -4.092874318065449e-39], [-3.6722017440692647, 6.360439996371009, -3.486585338235659e-37], [-3.021626126020925e-39, 3.956051468113009e-37, 5.199328320345514]]) forces = [[-6.86042960e-50 8.98198899e-48 1.18047781e-10] [ 6.86394656e-50 -8.98659355e-48 -1.18108297e-10] [ 6.86394656e-50 -8.98659355e-48 -1.18108297e-10] [-4.00234731e-10 -2.20003429e-28 -5.94590657e-10] [ 2.00117366e-10 -3.46613445e-10 -5.94590657e-10] [ 2.00117366e-10 3.46613445e-10 -5.94590657e-10] [-1.90312385e-10 -1.04612054e-28 -1.39132968e-09] [ 9.51561925e-11 -1.64815360e-10 -1.39132968e-09] [ 9.51561925e-11 1.64815360e-10 -1.39132968e-09] [-4.75794843e-50 6.22932424e-48 8.18702744e-11] [-2.82835765e-49 3.70301552e-47 4.86677021e-10] [-4.82809399e-31 3.67647616e-47 4.86677021e-10] [-1.24341999e-10 -6.83490561e-29 -2.45502147e-10] [ 6.21709993e-11 -1.07683330e-10 -2.45502147e-10] [ 6.21709993e-11 1.07683330e-10 -2.45502147e-10] [ 1.90413243e-10 1.03831244e-28 1.91907076e-09] [-9.52066217e-11 1.64902706e-10 1.91907076e-09] [-9.52066217e-11 -1.64902706e-10 1.91907076e-09]] stress = [ 1.07124821e-11 1.07124821e-11 -2.40351454e-11 -2.54785315e-48 -1.48331905e-49 -2.05895603e-28] energy per atom = -5.05188761523125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0