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: Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 ==== 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 11:39:38 -90.477835 0.534063 BFGS: 1 11:39:39 -90.516052 0.541771 BFGS: 2 11:39:39 -90.666204 0.552157 BFGS: 3 11:39:39 -90.714766 0.518037 BFGS: 4 11:39:39 -90.734219 0.485300 BFGS: 5 11:39:39 -90.774261 0.410238 BFGS: 6 11:39:39 -90.810702 0.331012 BFGS: 7 11:39:39 -90.839478 0.240608 BFGS: 8 11:39:39 -90.855897 0.220587 BFGS: 9 11:39:39 -90.861495 0.197607 BFGS: 10 11:39:39 -90.874047 0.202394 BFGS: 11 11:39:39 -90.878860 0.152922 BFGS: 12 11:39:39 -90.882876 0.152724 BFGS: 13 11:39:39 -90.885036 0.178694 BFGS: 14 11:39:39 -90.888524 0.162162 BFGS: 15 11:39:39 -90.892835 0.119749 BFGS: 16 11:39:39 -90.897346 0.133721 BFGS: 17 11:39:39 -90.900588 0.140388 BFGS: 18 11:39:39 -90.903161 0.178216 BFGS: 19 11:39:39 -90.906518 0.169676 BFGS: 20 11:39:39 -90.910545 0.101307 BFGS: 21 11:39:39 -90.914047 0.103289 BFGS: 22 11:39:39 -90.916550 0.129359 BFGS: 23 11:39:39 -90.919118 0.161896 BFGS: 24 11:39:39 -90.922892 0.179348 BFGS: 25 11:39:39 -90.927265 0.162207 BFGS: 26 11:39:39 -90.930097 0.096177 BFGS: 27 11:39:39 -90.930888 0.046742 BFGS: 28 11:39:39 -90.931104 0.033137 BFGS: 29 11:39:39 -90.931300 0.032365 BFGS: 30 11:39:39 -90.931531 0.032043 BFGS: 31 11:39:39 -90.931748 0.028141 BFGS: 32 11:39:40 -90.931920 0.025874 BFGS: 33 11:39:40 -90.932094 0.025679 BFGS: 34 11:39:40 -90.932311 0.024253 BFGS: 35 11:39:40 -90.932545 0.020024 BFGS: 36 11:39:40 -90.932723 0.018320 BFGS: 37 11:39:40 -90.932829 0.019103 BFGS: 38 11:39:40 -90.932910 0.017129 BFGS: 39 11:39:40 -90.933033 0.016709 BFGS: 40 11:39:40 -90.933210 0.017135 BFGS: 41 11:39:40 -90.933436 0.015591 BFGS: 42 11:39:40 -90.933582 0.011531 BFGS: 43 11:39:40 -90.933642 0.010765 BFGS: 44 11:39:40 -90.933682 0.009737 BFGS: 45 11:39:40 -90.933714 0.010055 BFGS: 46 11:39:40 -90.933779 0.010762 BFGS: 47 11:39:40 -90.933854 0.009617 BFGS: 48 11:39:40 -90.933909 0.011257 BFGS: 49 11:39:40 -90.933937 0.010549 BFGS: 50 11:39:40 -90.933953 0.007899 BFGS: 51 11:39:40 -90.933965 0.005057 BFGS: 52 11:39:40 -90.933973 0.002293 BFGS: 53 11:39:40 -90.933975 0.001441 BFGS: 54 11:39:40 -90.933976 0.001086 BFGS: 55 11:39:40 -90.933976 0.000851 BFGS: 56 11:39:40 -90.933976 0.000819 BFGS: 57 11:39:40 -90.933976 0.000867 BFGS: 58 11:39:40 -90.933977 0.001047 BFGS: 59 11:39:40 -90.933977 0.000897 BFGS: 60 11:39:40 -90.933977 0.000614 BFGS: 61 11:39:40 -90.933977 0.000268 BFGS: 62 11:39:40 -90.933977 0.000078 BFGS: 63 11:39:40 -90.933977 0.000057 BFGS: 64 11:39:41 -90.933977 0.000014 BFGS: 65 11:39:41 -90.933977 0.000002 BFGS: 66 11:39:41 -90.933977 0.000001 BFGS: 67 11:39:41 -90.933977 0.000000 BFGS: 68 11:39:41 -90.933977 0.000000 BFGS: 69 11:39:41 -90.933977 0.000000 Minimization converged after 69 steps. Maximum force component: 1.9190684518929912e-09 eV/Angstrom Maximum stress component: 2.40364357687071e-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 = [[0.00000000e+00 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 9.23542146e-33 7.81687135e-01] [1.00000000e+00 3.26942063e-01 7.81687135e-01] [6.73057937e-01 6.73057937e-01 7.81687135e-01] [6.60313527e-01 1.99847926e-33 1.13506968e-01] [1.00000000e+00 6.60313527e-01 1.13506968e-01] [3.39686473e-01 3.39686473e-01 1.13506968e-01] [0.00000000e+00 5.74515364e-54 9.63684343e-01] [3.33333333e-01 6.66666667e-01 9.39252650e-01] [6.66666667e-01 3.33333333e-01 9.39252650e-01] [3.29210170e-01 0.00000000e+00 2.81573978e-01] [1.00000000e+00 3.29210170e-01 2.81573978e-01] [6.70789830e-01 6.70789830e-01 2.81573978e-01] [6.62684151e-01 4.00299847e-32 6.13533235e-01] [1.00000000e+00 6.62684151e-01 6.13533235e-01] [3.37315849e-01 3.37315849e-01 6.13533235e-01]] cellpar = Cell([[7.344403488138527, 4.154059504575347e-18, 4.4007260887765995e-40], [-3.6722017440692634, 6.360439996371008, -4.3449248242076234e-37], [3.192804967543493e-40, -6.15025276544607e-37, 5.199328320345528]]) forces = [[ 7.24884355e-51 -1.39633396e-47 1.18043908e-10] [-2.21601970e-31 1.38442647e-47 -1.18096873e-10] [ 1.20702350e-31 -2.09062602e-31 -1.18096873e-10] [-4.00232979e-10 -2.26375309e-28 -5.94583885e-10] [ 2.00116490e-10 -3.46611927e-10 -5.94583885e-10] [ 2.00116490e-10 3.46611927e-10 -5.94583885e-10] [-1.90318161e-10 -1.07854696e-28 -1.39132566e-09] [ 9.51590806e-11 -1.64820362e-10 -1.39132566e-09] [ 9.51590806e-11 1.64820362e-10 -1.39132566e-09] [ 5.02746736e-51 -9.68433566e-48 8.18698720e-11] [ 2.98850095e-50 -5.75670497e-47 4.86662911e-10] [ 2.98850095e-50 -5.75670497e-47 4.86662911e-10] [-1.24334660e-10 -7.05338448e-29 -2.45507423e-10] [ 6.21673300e-11 -1.07676974e-10 -2.45507423e-10] [ 6.21673300e-11 1.07676974e-10 -2.45507423e-10] [ 1.90402565e-10 1.07693373e-28 1.91906845e-09] [-9.52012825e-11 1.64893458e-10 1.91906845e-09] [-9.52012825e-11 -1.64893458e-10 1.91906845e-09]] stress = [ 1.07112287e-11 1.07112287e-11 -2.40364358e-11 3.37020035e-48 1.29785097e-48 -8.66861742e-28] energy per atom = -5.051887615231255 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0