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_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 13:01:04 -45.350483 2.316602 BFGS: 1 13:01:04 -45.586030 2.312480 BFGS: 2 13:01:04 -45.941690 2.305447 BFGS: 3 13:01:04 -46.296893 2.297401 BFGS: 4 13:01:04 -46.651462 2.288295 BFGS: 5 13:01:04 -47.005198 2.278076 BFGS: 6 13:01:04 -47.357887 2.266693 BFGS: 7 13:01:05 -47.709296 2.254093 BFGS: 8 13:01:05 -48.059170 2.240223 BFGS: 9 13:01:05 -48.407237 2.225031 BFGS: 10 13:01:05 -48.753204 2.208463 BFGS: 11 13:01:05 -49.096763 2.190471 BFGS: 12 13:01:05 -49.437585 2.171003 BFGS: 13 13:01:06 -49.775328 2.150014 BFGS: 14 13:01:06 -50.109637 2.127460 BFGS: 15 13:01:06 -50.440146 2.103301 BFGS: 16 13:01:06 -50.766484 2.077503 BFGS: 17 13:01:06 -51.088277 2.050035 BFGS: 18 13:01:06 -51.405151 2.020872 BFGS: 19 13:01:06 -51.716739 1.989998 BFGS: 20 13:01:07 -52.022685 1.957400 BFGS: 21 13:01:07 -52.322649 1.923075 BFGS: 22 13:01:07 -52.616311 1.887024 BFGS: 23 13:01:07 -52.903375 1.849257 BFGS: 24 13:01:07 -53.183573 1.809790 BFGS: 25 13:01:07 -53.461570 1.934204 BFGS: 26 13:01:08 -53.766631 2.115353 BFGS: 27 13:01:08 -54.098080 2.115675 BFGS: 28 13:01:08 -54.422512 1.980411 BFGS: 29 13:01:08 -54.716125 1.822887 BFGS: 30 13:01:08 -54.982241 1.692381 BFGS: 31 13:01:08 -55.229067 1.592030 BFGS: 32 13:01:08 -55.462245 1.514665 BFGS: 33 13:01:09 -55.685274 1.452758 BFGS: 34 13:01:09 -55.900347 1.399034 BFGS: 35 13:01:09 -56.108508 1.346306 BFGS: 36 13:01:09 -56.309915 1.292490 BFGS: 37 13:01:09 -56.504526 1.237490 BFGS: 38 13:01:09 -56.692210 1.181187 BFGS: 39 13:01:10 -56.872746 1.123436 BFGS: 40 13:01:10 -57.045821 1.064073 BFGS: 41 13:01:10 -57.211024 1.002917 BFGS: 42 13:01:10 -57.367856 0.939773 BFGS: 43 13:01:10 -57.515730 0.874434 BFGS: 44 13:01:10 -57.653984 0.806691 BFGS: 45 13:01:10 -57.781889 0.736330 BFGS: 46 13:01:11 -57.898662 0.663138 BFGS: 47 13:01:11 -58.003485 0.586909 BFGS: 48 13:01:11 -58.095518 0.507448 BFGS: 49 13:01:11 -58.173919 0.424569 BFGS: 50 13:01:11 -58.237869 0.338104 BFGS: 51 13:01:11 -58.286594 0.247899 BFGS: 52 13:01:11 -58.319405 0.153819 BFGS: 53 13:01:12 -58.335777 0.055727 BFGS: 54 13:01:12 -58.337861 0.037789 BFGS: 55 13:01:12 -58.338049 0.034725 BFGS: 56 13:01:12 -58.338747 0.011810 BFGS: 57 13:01:12 -58.338820 0.012403 BFGS: 58 13:01:12 -58.339433 0.009677 BFGS: 59 13:01:12 -58.339537 0.003776 BFGS: 60 13:01:13 -58.339554 0.000561 BFGS: 61 13:01:13 -58.339554 0.000041 BFGS: 62 13:01:13 -58.339554 0.000001 BFGS: 63 13:01:13 -58.339554 0.000000 BFGS: 64 13:01:13 -58.339554 0.000000 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