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 16:52:52 95.873676 8.2715 BFGS: 1 16:52:52 93.056132 7.9972 BFGS: 2 16:52:52 91.526318 7.9568 BFGS: 3 16:52:52 90.590733 7.5800 BFGS: 4 16:52:52 89.783868 7.2383 BFGS: 5 16:52:52 89.043145 6.9147 BFGS: 6 16:52:52 88.343111 6.6151 BFGS: 7 16:52:52 87.672519 6.3453 BFGS: 8 16:52:52 87.026111 6.0927 BFGS: 9 16:52:52 86.400038 5.8870 BFGS: 10 16:52:52 85.795505 5.6967 BFGS: 11 16:52:52 85.211211 5.4881 BFGS: 12 16:52:52 84.649985 5.3144 BFGS: 13 16:52:52 84.110493 5.1425 BFGS: 14 16:52:52 83.591250 4.9673 BFGS: 15 16:52:52 83.088946 4.8005 BFGS: 16 16:52:52 82.601659 4.6161 BFGS: 17 16:52:52 82.139970 4.3792 BFGS: 18 16:52:52 81.700775 4.1750 BFGS: 19 16:52:52 81.275280 3.9839 BFGS: 20 16:52:52 80.858247 3.8159 BFGS: 21 16:52:52 80.449654 3.6422 BFGS: 22 16:52:52 80.045860 3.4934 BFGS: 23 16:52:52 79.653613 3.1979 BFGS: 24 16:52:52 79.260299 3.1975 BFGS: 25 16:52:52 78.868256 3.3264 BFGS: 26 16:52:52 78.494145 3.4377 BFGS: 27 16:52:52 78.145468 3.5252 BFGS: 28 16:52:52 77.818351 3.5878 BFGS: 29 16:52:52 77.509854 3.6250 BFGS: 30 16:52:52 77.218065 3.6351 BFGS: 31 16:52:52 76.941124 3.6137 BFGS: 32 16:52:52 76.675831 3.5635 BFGS: 33 16:52:52 76.424815 3.5077 BFGS: 34 16:52:52 76.194413 3.4308 BFGS: 35 16:52:52 75.983272 3.3331 BFGS: 36 16:52:52 75.789821 3.2168 BFGS: 37 16:52:52 75.613186 3.0839 BFGS: 38 16:52:52 75.452381 2.9362 BFGS: 39 16:52:52 75.306468 2.7759 BFGS: 40 16:52:52 75.174557 2.6049 BFGS: 41 16:52:52 75.055568 2.4253 BFGS: 42 16:52:53 74.948397 2.2392 BFGS: 43 16:52:53 74.851904 2.0486 BFGS: 44 16:52:53 74.764933 1.8552 BFGS: 45 16:52:53 74.686328 1.6609 BFGS: 46 16:52:53 74.614962 1.4674 BFGS: 47 16:52:53 74.549754 1.3565 BFGS: 48 16:52:53 74.486888 1.4972 BFGS: 49 16:52:53 74.422486 1.6043 BFGS: 50 16:52:53 74.363289 1.6282 BFGS: 51 16:52:53 74.309860 1.6088 BFGS: 52 16:52:53 74.259684 1.5586 BFGS: 53 16:52:53 74.211003 1.4735 BFGS: 54 16:52:53 74.162465 1.3424 BFGS: 55 16:52:53 74.112569 1.1425 BFGS: 56 16:52:53 74.070770 0.9081 BFGS: 57 16:52:53 74.034731 0.6588 BFGS: 58 16:52:53 74.001572 0.4122 BFGS: 59 16:52:53 73.972333 0.3602 BFGS: 60 16:52:53 73.956085 0.2689 BFGS: 61 16:52:53 73.951475 0.3101 BFGS: 62 16:52:53 73.947952 0.2993 BFGS: 63 16:52:53 73.944716 0.2674 BFGS: 64 16:52:53 73.938352 0.1933 BFGS: 65 16:52:53 73.932043 0.2181 BFGS: 66 16:52:53 73.927848 0.2157 BFGS: 67 16:52:53 73.926170 0.1477 BFGS: 68 16:52:53 73.925385 0.0715 BFGS: 69 16:52:53 73.925008 0.0205 BFGS: 70 16:52:53 73.924898 0.0111 BFGS: 71 16:52:53 73.924881 0.0047 BFGS: 72 16:52:53 73.924878 0.0030 BFGS: 73 16:52:53 73.924878 0.0011 BFGS: 74 16:52:53 73.924877 0.0003 BFGS: 75 16:52:53 73.924877 0.0001 BFGS: 76 16:52:53 73.924877 0.0000 BFGS: 77 16:52:53 73.924877 0.0000 BFGS: 78 16:52:53 73.924877 0.0000 BFGS: 79 16:52:53 73.924877 0.0000 BFGS: 80 16:52:53 73.924877 0.0000 BFGS: 81 16:52:53 73.924877 0.0000 BFGS: 82 16:52:53 73.924877 0.0000 BFGS: 83 16:52:53 73.924877 0.0000 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.