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_CoMn__MO_808662295149_002 ==== 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 14:17:58 -45.603348 2.3258 BFGS: 1 14:17:58 -45.838521 2.3044 BFGS: 2 14:17:58 -46.190950 2.2882 BFGS: 3 14:17:58 -46.542691 2.2820 BFGS: 4 14:17:58 -46.894268 2.2796 BFGS: 5 14:17:58 -47.245704 2.2772 BFGS: 6 14:17:58 -47.596750 2.2730 BFGS: 7 14:17:58 -47.947021 2.2659 BFGS: 8 14:17:58 -48.296078 2.2557 BFGS: 9 14:17:58 -48.643383 2.2401 BFGS: 10 14:17:58 -48.988400 2.2230 BFGS: 11 14:17:58 -49.330991 2.2056 BFGS: 12 14:17:58 -49.670912 2.1874 BFGS: 13 14:17:58 -50.007809 2.1651 BFGS: 14 14:17:58 -50.340459 2.1388 BFGS: 15 14:17:58 -50.669128 2.1164 BFGS: 16 14:17:58 -50.994042 2.0939 BFGS: 17 14:17:58 -51.314957 2.0695 BFGS: 18 14:17:58 -51.631440 2.0426 BFGS: 19 14:17:58 -51.943020 2.0133 BFGS: 20 14:17:58 -52.249266 1.9817 BFGS: 21 14:17:58 -52.549808 1.9482 BFGS: 22 14:17:58 -52.844342 1.9131 BFGS: 23 14:17:58 -53.132663 1.8773 BFGS: 24 14:17:58 -53.414579 1.8393 BFGS: 25 14:17:58 -53.689680 1.7955 BFGS: 26 14:17:58 -53.956995 1.7505 BFGS: 27 14:17:58 -54.217181 1.7082 BFGS: 28 14:17:58 -54.470510 1.6653 BFGS: 29 14:17:58 -54.716873 1.6204 BFGS: 30 14:17:58 -54.956077 1.5734 BFGS: 31 14:17:58 -55.187954 1.5243 BFGS: 32 14:17:58 -55.412399 1.4734 BFGS: 33 14:17:58 -55.629362 1.4209 BFGS: 34 14:17:58 -55.838819 1.3670 BFGS: 35 14:17:58 -56.040755 1.3117 BFGS: 36 14:17:58 -56.235146 1.2549 BFGS: 37 14:17:58 -56.421767 1.1942 BFGS: 38 14:17:58 -56.600628 1.1341 BFGS: 39 14:17:58 -56.771853 1.0734 BFGS: 40 14:17:58 -56.935380 1.0110 BFGS: 41 14:17:58 -57.090988 0.9465 BFGS: 42 14:17:58 -57.238545 0.8807 BFGS: 43 14:17:58 -57.377847 0.8132 BFGS: 44 14:17:58 -57.508621 0.7438 BFGS: 45 14:17:58 -57.630545 0.6724 BFGS: 46 14:17:58 -57.743242 0.5989 BFGS: 47 14:17:58 -57.846277 0.5233 BFGS: 48 14:17:58 -57.939148 0.4453 BFGS: 49 14:17:58 -58.021275 0.3648 BFGS: 50 14:17:58 -58.091931 0.2816 BFGS: 51 14:17:58 -58.150433 0.2411 BFGS: 52 14:17:58 -58.195962 0.2191 BFGS: 53 14:17:58 -58.227400 0.1888 BFGS: 54 14:17:58 -58.243862 0.1429 BFGS: 55 14:17:58 -58.248551 0.1198 BFGS: 56 14:17:58 -58.260111 0.0887 BFGS: 57 14:17:58 -58.267892 0.0813 BFGS: 58 14:17:58 -58.271298 0.0824 BFGS: 59 14:17:58 -58.272346 0.0737 BFGS: 60 14:17:58 -58.274055 0.0569 BFGS: 61 14:17:58 -58.276969 0.0520 BFGS: 62 14:17:58 -58.280367 0.0420 BFGS: 63 14:17:58 -58.281857 0.0185 BFGS: 64 14:17:58 -58.282170 0.0035 BFGS: 65 14:17:58 -58.282191 0.0004 BFGS: 66 14:17:58 -58.282191 0.0000 BFGS: 67 14:17:58 -58.282191 0.0000 BFGS: 68 14:17:58 -58.282191 0.0000 BFGS: 69 14:17:58 -58.282191 0.0000 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