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_KimShinLee_2009_FeMn__MO_058735400462_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 -45.350483 2.3166 BFGS: 1 14:17:58 -45.586030 2.3125 BFGS: 2 14:17:58 -45.941690 2.3054 BFGS: 3 14:17:58 -46.296893 2.2974 BFGS: 4 14:17:58 -46.651462 2.2883 BFGS: 5 14:17:58 -47.005198 2.2781 BFGS: 6 14:17:58 -47.357887 2.2667 BFGS: 7 14:17:58 -47.709296 2.2541 BFGS: 8 14:17:58 -48.059170 2.2402 BFGS: 9 14:17:58 -48.407237 2.2250 BFGS: 10 14:17:58 -48.753204 2.2085 BFGS: 11 14:17:58 -49.096763 2.1905 BFGS: 12 14:17:58 -49.437585 2.1710 BFGS: 13 14:17:58 -49.775328 2.1500 BFGS: 14 14:17:58 -50.109637 2.1275 BFGS: 15 14:17:58 -50.440146 2.1033 BFGS: 16 14:17:58 -50.766484 2.0775 BFGS: 17 14:17:58 -51.088277 2.0500 BFGS: 18 14:17:58 -51.405151 2.0209 BFGS: 19 14:17:58 -51.716739 1.9900 BFGS: 20 14:17:58 -52.022685 1.9574 BFGS: 21 14:17:58 -52.322649 1.9231 BFGS: 22 14:17:58 -52.616311 1.8870 BFGS: 23 14:17:58 -52.903375 1.8493 BFGS: 24 14:17:58 -53.183573 1.8098 BFGS: 25 14:17:58 -53.461570 1.9342 BFGS: 26 14:17:58 -53.766631 2.1154 BFGS: 27 14:17:58 -54.098080 2.1157 BFGS: 28 14:17:58 -54.422512 1.9804 BFGS: 29 14:17:58 -54.716125 1.8229 BFGS: 30 14:17:58 -54.982241 1.6924 BFGS: 31 14:17:58 -55.229067 1.5920 BFGS: 32 14:17:58 -55.462245 1.5147 BFGS: 33 14:17:58 -55.685274 1.4528 BFGS: 34 14:17:58 -55.900347 1.3990 BFGS: 35 14:17:58 -56.108508 1.3463 BFGS: 36 14:17:58 -56.309915 1.2925 BFGS: 37 14:17:58 -56.504526 1.2375 BFGS: 38 14:17:58 -56.692210 1.1812 BFGS: 39 14:17:58 -56.872746 1.1234 BFGS: 40 14:17:58 -57.045821 1.0641 BFGS: 41 14:17:58 -57.211024 1.0029 BFGS: 42 14:17:58 -57.367856 0.9398 BFGS: 43 14:17:58 -57.515730 0.8744 BFGS: 44 14:17:58 -57.653984 0.8067 BFGS: 45 14:17:58 -57.781889 0.7363 BFGS: 46 14:17:58 -57.898662 0.6631 BFGS: 47 14:17:58 -58.003485 0.5869 BFGS: 48 14:17:58 -58.095518 0.5074 BFGS: 49 14:17:58 -58.173919 0.4246 BFGS: 50 14:17:58 -58.237869 0.3381 BFGS: 51 14:17:58 -58.286594 0.2479 BFGS: 52 14:17:58 -58.319405 0.1538 BFGS: 53 14:17:58 -58.335777 0.0557 BFGS: 54 14:17:58 -58.337861 0.0378 BFGS: 55 14:17:58 -58.338049 0.0347 BFGS: 56 14:17:58 -58.338747 0.0118 BFGS: 57 14:17:58 -58.338820 0.0124 BFGS: 58 14:17:58 -58.339433 0.0097 BFGS: 59 14:17:58 -58.339537 0.0038 BFGS: 60 14:17:58 -58.339554 0.0006 BFGS: 61 14:17:58 -58.339554 0.0000 BFGS: 62 14:17:58 -58.339554 0.0000 BFGS: 63 14:17:58 -58.339554 0.0000 BFGS: 64 14:17:58 -58.339554 0.0000 Minimization converged after 64 steps. Maximum force component: 2.3408862802086374e-10 eV/Angstrom Maximum stress component: 1.6622047220150678e-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 = [[0.0609352 0.0609352 0.0609352 ] [0.4390648 0.9390648 0.5609352 ] [0.9390648 0.5609352 0.4390648 ] [0.5609352 0.4390648 0.9390648 ] [0.8109352 0.3109352 0.1890648 ] [0.6890648 0.6890648 0.6890648 ] [0.3109352 0.1890648 0.8109352 ] [0.1890648 0.8109352 0.3109352 ] [0.125 0.20257034 0.45257034] [0.375 0.79742966 0.95257034] [0.875 0.70257034 0.04742966] [0.625 0.29742966 0.54742966] [0.45257034 0.125 0.20257034] [0.95257034 0.375 0.79742966] [0.04742966 0.875 0.70257034] [0.54742966 0.625 0.29742966] [0.20257034 0.45257034 0.125 ] [0.79742966 0.95257034 0.375 ] [0.70257034 0.04742966 0.875 ] [0.29742966 0.54742966 0.625 ]] cellpar = Cell([[6.314887534990295, 4.901593192627376e-33, 2.3749202275922144e-34], [-5.155728154107902e-34, 6.314887534990295, -1.3584702447278808e-19], [-2.3417115205228424e-34, -1.3584702447278723e-19, 6.314887534990295]]) forces = [[ 2.34088628e-10 2.34088628e-10 2.34088628e-10] [-2.34088628e-10 -2.34088628e-10 2.34088628e-10] [-2.34088628e-10 2.34088628e-10 -2.34088628e-10] [ 2.34088628e-10 -2.34088628e-10 -2.34088628e-10] [ 2.34088628e-10 2.34088628e-10 -2.34088628e-10] [-2.34088628e-10 -2.34088628e-10 -2.34088628e-10] [ 2.34088628e-10 -2.34088628e-10 2.34088628e-10] [-2.34088628e-10 2.34088628e-10 2.34088628e-10] [ 2.59456661e-32 -1.34959197e-10 -1.34959197e-10] [-6.01400142e-45 1.34959197e-10 -1.34959197e-10] [ 5.18913323e-32 -1.34959197e-10 1.34959197e-10] [-6.48641653e-32 1.34959197e-10 1.34959197e-10] [-1.34959197e-10 2.90326713e-30 -1.34959197e-10] [-1.34959197e-10 -2.87732146e-30 1.34959197e-10] [ 1.34959197e-10 2.94218562e-30 -1.34959197e-10] [ 1.34959197e-10 -2.95515846e-30 1.34959197e-10] [-1.34959197e-10 -1.34959197e-10 2.87732146e-30] [ 1.34959197e-10 -1.34959197e-10 3.00704979e-30] [-1.34959197e-10 1.34959197e-10 -2.85137579e-30] [ 1.34959197e-10 1.34959197e-10 -2.95515846e-30]] stress = [ 1.66220472e-11 1.66220472e-11 1.66220472e-11 7.28155118e-31 -1.21088429e-61 1.04356287e-61] energy per atom = -2.9169776993978087 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0