element(s): ['Mn'] AFLOW prototype label: A_cP20_213_cd Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2837', '0.060019627', '0.20228336'] model name: MEAM_LAMMPS_ChoiKimSeol_2017_CrMn__MO_671124822359_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn'] representative atom coordinates = [[0.06001963 0.06001963 0.06001963] [0.125 0.20228336 0.45228336]] spacegroup = 213 cell = [[7.2837, 0, 0], [0, 7.2837, 0], [0, 0, 7.2837]] ========================================= Step Time Energy fmax BFGS: 0 15:09:51 -45.603348 2.325823 BFGS: 1 15:09:51 -45.838521 2.304429 BFGS: 2 15:09:51 -46.190950 2.288227 BFGS: 3 15:09:51 -46.542691 2.282030 BFGS: 4 15:09:51 -46.894268 2.279590 BFGS: 5 15:09:51 -47.245704 2.277246 BFGS: 6 15:09:51 -47.596750 2.272987 BFGS: 7 15:09:51 -47.947021 2.265891 BFGS: 8 15:09:51 -48.296078 2.255732 BFGS: 9 15:09:51 -48.643383 2.240085 BFGS: 10 15:09:51 -48.988400 2.222987 BFGS: 11 15:09:51 -49.330991 2.205621 BFGS: 12 15:09:51 -49.670912 2.187408 BFGS: 13 15:09:51 -50.007809 2.165117 BFGS: 14 15:09:51 -50.340459 2.138819 BFGS: 15 15:09:51 -50.669128 2.116381 BFGS: 16 15:09:51 -50.994042 2.093859 BFGS: 17 15:09:51 -51.314957 2.069459 BFGS: 18 15:09:51 -51.631440 2.042588 BFGS: 19 15:09:51 -51.943020 2.013251 BFGS: 20 15:09:51 -52.249266 1.981701 BFGS: 21 15:09:51 -52.549808 1.948247 BFGS: 22 15:09:51 -52.844342 1.913102 BFGS: 23 15:09:52 -53.132663 1.877316 BFGS: 24 15:09:52 -53.414579 1.839323 BFGS: 25 15:09:52 -53.689680 1.795471 BFGS: 26 15:09:52 -53.956995 1.750515 BFGS: 27 15:09:52 -54.217181 1.708242 BFGS: 28 15:09:52 -54.470510 1.665294 BFGS: 29 15:09:52 -54.716873 1.620416 BFGS: 30 15:09:52 -54.956077 1.573357 BFGS: 31 15:09:52 -55.187954 1.524260 BFGS: 32 15:09:52 -55.412399 1.473372 BFGS: 33 15:09:52 -55.629362 1.420940 BFGS: 34 15:09:52 -55.838819 1.367041 BFGS: 35 15:09:52 -56.040755 1.311680 BFGS: 36 15:09:52 -56.235146 1.254853 BFGS: 37 15:09:52 -56.421767 1.194155 BFGS: 38 15:09:52 -56.600628 1.134078 BFGS: 39 15:09:52 -56.771853 1.073398 BFGS: 40 15:09:52 -56.935380 1.011003 BFGS: 41 15:09:52 -57.090988 0.946498 BFGS: 42 15:09:52 -57.238545 0.880723 BFGS: 43 15:09:52 -57.377847 0.813242 BFGS: 44 15:09:52 -57.508621 0.743845 BFGS: 45 15:09:52 -57.630545 0.672432 BFGS: 46 15:09:52 -57.743242 0.598938 BFGS: 47 15:09:52 -57.846277 0.523269 BFGS: 48 15:09:52 -57.939148 0.445325 BFGS: 49 15:09:52 -58.021275 0.364786 BFGS: 50 15:09:52 -58.091931 0.281611 BFGS: 51 15:09:52 -58.150433 0.241149 BFGS: 52 15:09:52 -58.195962 0.219119 BFGS: 53 15:09:52 -58.227400 0.188769 BFGS: 54 15:09:52 -58.243862 0.142857 BFGS: 55 15:09:52 -58.248551 0.119798 BFGS: 56 15:09:52 -58.260111 0.088745 BFGS: 57 15:09:52 -58.267892 0.081278 BFGS: 58 15:09:52 -58.271298 0.082427 BFGS: 59 15:09:52 -58.272346 0.073746 BFGS: 60 15:09:52 -58.274055 0.056862 BFGS: 61 15:09:52 -58.276969 0.051997 BFGS: 62 15:09:52 -58.280367 0.042029 BFGS: 63 15:09:52 -58.281857 0.018505 BFGS: 64 15:09:52 -58.282170 0.003522 BFGS: 65 15:09:52 -58.282191 0.000443 BFGS: 66 15:09:52 -58.282191 0.000029 BFGS: 67 15:09:52 -58.282191 0.000001 BFGS: 68 15:09:52 -58.282191 0.000000 BFGS: 69 15:09:52 -58.282191 0.000000 Minimization converged after 69 steps. Maximum force component: 4.8640163120325364e-09 eV/Angstrom Maximum stress component: 2.4408070984307586e-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'] basis = [[0.06110324 0.06110324 0.06110324] [0.43889676 0.93889676 0.56110324] [0.93889676 0.56110324 0.43889676] [0.56110324 0.43889676 0.93889676] [0.81110324 0.31110324 0.18889676] [0.68889676 0.68889676 0.68889676] [0.31110324 0.18889676 0.81110324] [0.18889676 0.81110324 0.31110324] [0.125 0.20254589 0.45254589] [0.375 0.79745411 0.95254589] [0.875 0.70254589 0.04745411] [0.625 0.29745411 0.54745411] [0.45254589 0.125 0.20254589] [0.95254589 0.375 0.79745411] [0.04745411 0.875 0.70254589] [0.54745411 0.625 0.29745411] [0.20254589 0.45254589 0.125 ] [0.79745411 0.95254589 0.375 ] [0.70254589 0.04745411 0.875 ] [0.29745411 0.54745411 0.625 ]] cellpar = Cell([[6.315808813232739, 3.845136032786009e-32, 4.6900894124553565e-33], [-1.1055149864366413e-32, 6.315808813232739, -2.7951407844723206e-18], [5.887090216567658e-33, -2.7951407844723437e-18, 6.315808813232739]]) forces = [[-2.51229106e-09 -2.51229106e-09 -2.51229106e-09] [ 2.51229106e-09 2.51229106e-09 -2.51229106e-09] [ 2.51229106e-09 -2.51229106e-09 2.51229106e-09] [-2.51229106e-09 2.51229106e-09 2.51229106e-09] [-2.51229106e-09 -2.51229106e-09 2.51229106e-09] [ 2.51229106e-09 2.51229106e-09 2.51229106e-09] [-2.51229106e-09 2.51229106e-09 -2.51229106e-09] [ 2.51229106e-09 -2.51229106e-09 -2.51229106e-09] [-5.18989027e-32 4.86401631e-09 4.86401631e-09] [-2.59494513e-32 -4.86401631e-09 4.86401631e-09] [ 7.78483540e-32 4.86401631e-09 -4.86401631e-09] [-5.18989027e-32 -4.86401631e-09 -4.86401631e-09] [ 4.86401631e-09 -2.15260577e-27 4.86401631e-09] [ 4.86401631e-09 2.15263172e-27 -4.86401631e-09] [-4.86401631e-09 -2.15267064e-27 4.86401631e-09] [-4.86401631e-09 2.15261225e-27 -4.86401631e-09] [ 4.86401631e-09 4.86401631e-09 -2.15263172e-27] [-4.86401631e-09 4.86401631e-09 -2.15262523e-27] [ 4.86401631e-09 -4.86401631e-09 2.15260577e-27] [-4.86401631e-09 -4.86401631e-09 2.15263172e-27]] stress = [ 2.44080710e-11 2.44080710e-11 2.44080710e-11 -5.69562981e-29 -4.12992091e-61 -3.20711120e-60] energy per atom = -2.9141095477599612 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0