element(s): ['Mn', 'Si'] AFLOW prototype label: A5B3_oC32_63_ceg_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.4691', '0.59493468', '0.42777747', '0.72523638', '0.39577642', '0.32884152', '0.12101079', '0.11976932', '0.31027276', '0.30019639'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Si', 'Si'] representative atom coordinates = [[0. 0.72523638 0.25 ] [0.32884152 0. 0. ] [0.12101079 0.11976932 0.25 ] [0. 0.39577642 0.25 ] [0.31027276 0.30019639 0.25 ]] spacegroup = 63 cell = [[12.4691, 0, 0], [0, 7.4183, 0], [0, 0, 5.334]] ========================================= Step Time Energy fmax BFGS: 0 18:13:23 95.873676 8.271516 BFGS: 1 18:13:23 93.056132 7.997244 BFGS: 2 18:13:24 91.526318 7.956811 BFGS: 3 18:13:24 90.590733 7.579967 BFGS: 4 18:13:25 89.783868 7.238281 BFGS: 5 18:13:25 89.043145 6.914748 BFGS: 6 18:13:25 88.343111 6.615075 BFGS: 7 18:13:25 87.672519 6.345270 BFGS: 8 18:13:25 87.026111 6.092707 BFGS: 9 18:13:25 86.400038 5.886999 BFGS: 10 18:13:25 85.795505 5.696671 BFGS: 11 18:13:25 85.211211 5.488074 BFGS: 12 18:13:25 84.649985 5.314390 BFGS: 13 18:13:25 84.110493 5.142535 BFGS: 14 18:13:25 83.591250 4.967258 BFGS: 15 18:13:25 83.088946 4.800537 BFGS: 16 18:13:26 82.601659 4.616082 BFGS: 17 18:13:26 82.139970 4.379237 BFGS: 18 18:13:26 81.700775 4.174982 BFGS: 19 18:13:26 81.275280 3.983882 BFGS: 20 18:13:26 80.858247 3.815879 BFGS: 21 18:13:26 80.449654 3.642249 BFGS: 22 18:13:26 80.045860 3.493429 BFGS: 23 18:13:26 79.653613 3.197921 BFGS: 24 18:13:26 79.260299 3.197468 BFGS: 25 18:13:27 78.868256 3.326352 BFGS: 26 18:13:27 78.494145 3.437659 BFGS: 27 18:13:27 78.145468 3.525159 BFGS: 28 18:13:27 77.818351 3.587761 BFGS: 29 18:13:27 77.509854 3.624955 BFGS: 30 18:13:27 77.218065 3.635056 BFGS: 31 18:13:27 76.941124 3.613714 BFGS: 32 18:13:27 76.675831 3.563539 BFGS: 33 18:13:27 76.424815 3.507749 BFGS: 34 18:13:27 76.194413 3.430813 BFGS: 35 18:13:27 75.983272 3.333082 BFGS: 36 18:13:27 75.789821 3.216848 BFGS: 37 18:13:27 75.613186 3.083894 BFGS: 38 18:13:27 75.452381 2.936222 BFGS: 39 18:13:27 75.306468 2.775895 BFGS: 40 18:13:28 75.174557 2.604920 BFGS: 41 18:13:28 75.055568 2.425346 BFGS: 42 18:13:28 74.948397 2.239233 BFGS: 43 18:13:28 74.851904 2.048560 BFGS: 44 18:13:28 74.764933 1.855198 BFGS: 45 18:13:28 74.686328 1.660927 BFGS: 46 18:13:28 74.614962 1.467352 BFGS: 47 18:13:28 74.549754 1.356534 BFGS: 48 18:13:28 74.486888 1.497195 BFGS: 49 18:13:28 74.422486 1.604305 BFGS: 50 18:13:28 74.363289 1.628174 BFGS: 51 18:13:28 74.309860 1.608796 BFGS: 52 18:13:28 74.259684 1.558577 BFGS: 53 18:13:29 74.211003 1.473482 BFGS: 54 18:13:29 74.162465 1.342383 BFGS: 55 18:13:29 74.112569 1.142459 BFGS: 56 18:13:29 74.070770 0.908134 BFGS: 57 18:13:29 74.034731 0.658778 BFGS: 58 18:13:29 74.001572 0.412150 BFGS: 59 18:13:29 73.972333 0.360156 BFGS: 60 18:13:29 73.956085 0.268857 BFGS: 61 18:13:29 73.951475 0.310123 BFGS: 62 18:13:30 73.947952 0.299257 BFGS: 63 18:13:30 73.944716 0.267381 BFGS: 64 18:13:30 73.938352 0.193338 BFGS: 65 18:13:30 73.932043 0.218076 BFGS: 66 18:13:30 73.927848 0.215661 BFGS: 67 18:13:30 73.926170 0.147676 BFGS: 68 18:13:30 73.925385 0.071503 BFGS: 69 18:13:30 73.925008 0.020510 BFGS: 70 18:13:30 73.924898 0.011054 BFGS: 71 18:13:30 73.924881 0.004735 BFGS: 72 18:13:31 73.924878 0.003009 BFGS: 73 18:13:31 73.924878 0.001142 BFGS: 74 18:13:31 73.924877 0.000271 BFGS: 75 18:13:31 73.924877 0.000059 BFGS: 76 18:13:31 73.924877 0.000027 BFGS: 77 18:13:31 73.924877 0.000012 BFGS: 78 18:13:31 73.924877 0.000003 BFGS: 79 18:13:31 73.924877 0.000001 BFGS: 80 18:13:31 73.924877 0.000000 BFGS: 81 18:13:31 73.924877 0.000000 BFGS: 82 18:13:32 73.924877 0.000000 BFGS: 83 18:13:32 73.924877 0.000000 Minimization converged after 83 steps. Maximum force component: 3.569306101548764e-09 eV/Angstrom Maximum stress component: 5.443245077135587e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 7.30879298e-01 2.50000000e-01] [0.00000000e+00 2.69120702e-01 7.50000000e-01] [5.00000000e-01 2.30879298e-01 2.50000000e-01] [5.00000000e-01 7.69120702e-01 7.50000000e-01] [3.33333333e-01 5.98640133e-17 4.59912075e-36] [6.66666667e-01 5.98640133e-17 5.00000000e-01] [8.33333333e-01 5.00000000e-01 5.26621469e-36] [1.66666667e-01 5.00000000e-01 5.00000000e-01] [6.66666667e-01 5.98640133e-17 4.46090923e-37] [3.33333333e-01 5.98640133e-17 5.00000000e-01] [1.66666667e-01 5.00000000e-01 0.00000000e+00] [8.33333333e-01 5.00000000e-01 5.00000000e-01] [1.34560351e-01 1.34560351e-01 2.50000000e-01] [8.65439649e-01 8.65439649e-01 7.50000000e-01] [8.65439649e-01 1.34560351e-01 2.50000000e-01] [1.34560351e-01 8.65439649e-01 7.50000000e-01] [6.34560351e-01 6.34560351e-01 2.50000000e-01] [3.65439649e-01 3.65439649e-01 7.50000000e-01] [3.65439649e-01 6.34560351e-01 2.50000000e-01] [6.34560351e-01 3.65439649e-01 7.50000000e-01] [9.71828175e-38 3.88203710e-01 2.50000000e-01] [9.67964066e-38 6.11796290e-01 7.50000000e-01] [5.00000000e-01 8.88203710e-01 2.50000000e-01] [5.00000000e-01 1.11796290e-01 7.50000000e-01] [3.05898145e-01 3.05898145e-01 2.50000000e-01] [6.94101855e-01 6.94101855e-01 7.50000000e-01] [6.94101855e-01 3.05898145e-01 2.50000000e-01] [3.05898145e-01 6.94101855e-01 7.50000000e-01] [8.05898145e-01 8.05898145e-01 2.50000000e-01] [1.94101855e-01 1.94101855e-01 7.50000000e-01] [1.94101855e-01 8.05898145e-01 2.50000000e-01] [8.05898145e-01 1.94101855e-01 7.50000000e-01]] cellpar = Cell([[13.292710702968828, -1.0493565933295523e-36, 0.0], [4.377167702993545e-36, 7.674550102546982, 0.0], [0.0, 0.0, 4.999938431875362]]) forces = [[-3.27690619e-31 6.92024665e-10 1.97212798e-30] [ 3.27690619e-31 -6.92024665e-10 -1.97212798e-30] [ 3.94695190e-46 6.92024665e-10 1.97212798e-30] [-3.94695190e-46 -6.92024665e-10 -1.97212798e-30] [ 1.08245642e-09 -8.54515539e-47 0.00000000e+00] [-1.08245642e-09 8.54515539e-47 -2.46515997e-31] [ 1.08245642e-09 -8.54515539e-47 0.00000000e+00] [-1.08245642e-09 -1.41894200e-31 -4.93031995e-31] [-1.08245642e-09 8.54515539e-47 0.00000000e+00] [ 1.08245642e-09 -8.54515539e-47 1.23257999e-31] [-1.08245642e-09 -4.72980667e-32 0.00000000e+00] [ 1.08245642e-09 -8.54515539e-47 0.00000000e+00] [ 5.55764826e-10 -9.71890022e-10 1.97212798e-30] [-5.55764826e-10 9.71890022e-10 -1.97212798e-30] [-5.55764826e-10 -9.71890022e-10 -1.97212798e-30] [ 5.55764826e-10 9.71890022e-10 1.97212798e-30] [ 5.55764826e-10 -9.71890022e-10 0.00000000e+00] [-5.55764826e-10 9.71890022e-10 0.00000000e+00] [-5.55764826e-10 -9.71890022e-10 -3.94425596e-30] [ 5.55764826e-10 9.71890022e-10 3.94425596e-30] [ 2.62152495e-30 -7.40309061e-10 0.00000000e+00] [-2.62152495e-30 7.40309061e-10 0.00000000e+00] [ 5.24304990e-30 -7.40309061e-10 0.00000000e+00] [-5.24304990e-30 7.40309061e-10 1.97212798e-30] [ 3.56930610e-09 -2.44320001e-09 0.00000000e+00] [-3.56930610e-09 2.44320001e-09 0.00000000e+00] [-3.56930610e-09 -2.44320001e-09 0.00000000e+00] [ 3.56930610e-09 2.44320001e-09 0.00000000e+00] [ 3.56930610e-09 -2.44320001e-09 0.00000000e+00] [-3.56930610e-09 2.44320001e-09 0.00000000e+00] [-3.56930610e-09 -2.44320001e-09 0.00000000e+00] [ 3.56930610e-09 2.44320001e-09 0.00000000e+00]] stress = [ 5.44324508e-11 3.96496885e-11 4.28489213e-11 0.00000000e+00 0.00000000e+00 -2.35074175e-47] energy per atom = 2.310152418729831 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3_oC32_63_ceg_cg, while relaxed is A5B3_hP16_193_dg_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.