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 16:38:04 -45.350483 2.316602 BFGS: 1 16:38:04 -45.586030 2.312480 BFGS: 2 16:38:04 -45.941690 2.305447 BFGS: 3 16:38:04 -46.296893 2.297401 BFGS: 4 16:38:04 -46.651462 2.288295 BFGS: 5 16:38:05 -47.005198 2.278076 BFGS: 6 16:38:05 -47.357887 2.266693 BFGS: 7 16:38:05 -47.709296 2.254093 BFGS: 8 16:38:05 -48.059170 2.240223 BFGS: 9 16:38:05 -48.407237 2.225031 BFGS: 10 16:38:05 -48.753204 2.208463 BFGS: 11 16:38:05 -49.096763 2.190471 BFGS: 12 16:38:05 -49.437585 2.171003 BFGS: 13 16:38:05 -49.775328 2.150014 BFGS: 14 16:38:05 -50.109637 2.127460 BFGS: 15 16:38:05 -50.440146 2.103301 BFGS: 16 16:38:05 -50.766484 2.077503 BFGS: 17 16:38:05 -51.088277 2.050035 BFGS: 18 16:38:05 -51.405151 2.020872 BFGS: 19 16:38:05 -51.716739 1.989998 BFGS: 20 16:38:05 -52.022685 1.957400 BFGS: 21 16:38:05 -52.322649 1.923075 BFGS: 22 16:38:05 -52.616311 1.887024 BFGS: 23 16:38:05 -52.903375 1.849257 BFGS: 24 16:38:05 -53.183573 1.809790 BFGS: 25 16:38:05 -53.461570 1.934204 BFGS: 26 16:38:05 -53.766631 2.115353 BFGS: 27 16:38:05 -54.098080 2.115675 BFGS: 28 16:38:05 -54.422512 1.980411 BFGS: 29 16:38:05 -54.716125 1.822887 BFGS: 30 16:38:05 -54.982241 1.692381 BFGS: 31 16:38:05 -55.229067 1.592030 BFGS: 32 16:38:05 -55.462245 1.514665 BFGS: 33 16:38:05 -55.685274 1.452758 BFGS: 34 16:38:05 -55.900347 1.399034 BFGS: 35 16:38:05 -56.108508 1.346306 BFGS: 36 16:38:05 -56.309915 1.292490 BFGS: 37 16:38:05 -56.504526 1.237490 BFGS: 38 16:38:05 -56.692210 1.181187 BFGS: 39 16:38:05 -56.872746 1.123436 BFGS: 40 16:38:05 -57.045821 1.064073 BFGS: 41 16:38:05 -57.211024 1.002917 BFGS: 42 16:38:05 -57.367856 0.939773 BFGS: 43 16:38:05 -57.515730 0.874434 BFGS: 44 16:38:05 -57.653984 0.806691 BFGS: 45 16:38:05 -57.781889 0.736330 BFGS: 46 16:38:05 -57.898662 0.663138 BFGS: 47 16:38:05 -58.003485 0.586909 BFGS: 48 16:38:05 -58.095518 0.507448 BFGS: 49 16:38:05 -58.173919 0.424569 BFGS: 50 16:38:05 -58.237869 0.338104 BFGS: 51 16:38:05 -58.286594 0.247899 BFGS: 52 16:38:05 -58.319405 0.153819 BFGS: 53 16:38:05 -58.335777 0.055727 BFGS: 54 16:38:05 -58.337861 0.037789 BFGS: 55 16:38:05 -58.338049 0.034725 BFGS: 56 16:38:05 -58.338747 0.011810 BFGS: 57 16:38:05 -58.338820 0.012403 BFGS: 58 16:38:05 -58.339433 0.009677 BFGS: 59 16:38:05 -58.339537 0.003776 BFGS: 60 16:38:05 -58.339554 0.000561 BFGS: 61 16:38:05 -58.339554 0.000041 BFGS: 62 16:38:05 -58.339554 0.000001 BFGS: 63 16:38:06 -58.339554 0.000000 BFGS: 64 16:38:06 -58.339554 0.000000 Minimization converged after 64 steps. Maximum force component: 2.340883784555937e-10 eV/Angstrom Maximum stress component: 1.662310094303522e-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([[6.314887534990298, 2.272850957992061e-32, -3.6581547782270154e-33], [-8.202106989949088e-33, 6.314887534990298, 2.2344322688500573e-17], [4.1651584975870286e-33, 2.2344322688500576e-17, 6.314887534990298]]) forces = [[ 2.34088378e-10 2.34088378e-10 2.34088378e-10] [-2.34088378e-10 -2.34088378e-10 2.34088378e-10] [-2.34088378e-10 2.34088378e-10 -2.34088378e-10] [ 2.34088378e-10 -2.34088378e-10 -2.34088378e-10] [ 2.34088378e-10 2.34088378e-10 -2.34088378e-10] [-2.34088378e-10 -2.34088378e-10 -2.34088378e-10] [ 2.34088378e-10 -2.34088378e-10 2.34088378e-10] [-2.34088378e-10 2.34088378e-10 2.34088378e-10] [-2.59456661e-32 -1.34959579e-10 -1.34959579e-10] [ 5.18913323e-32 1.34959579e-10 -1.34959579e-10] [ 1.03782665e-31 -1.34959579e-10 1.34959579e-10] [-1.29728331e-32 1.34959579e-10 1.34959579e-10] [-1.34959579e-10 -4.77489684e-28 -1.34959579e-10] [-1.34959579e-10 4.77535089e-28 1.34959579e-10] [ 1.34959579e-10 -4.77522116e-28 -1.34959579e-10] [ 1.34959579e-10 4.77535089e-28 1.34959579e-10] [-1.34959579e-10 -1.34959579e-10 -4.77515630e-28] [ 1.34959579e-10 -1.34959579e-10 -4.77535089e-28] [-1.34959579e-10 1.34959579e-10 4.77619210e-28] [ 1.34959579e-10 1.34959579e-10 4.77586981e-28]] stress = [1.66231009e-11 1.66231009e-11 1.66231009e-11 2.29734101e-28 1.35361530e-60 7.57507786e-60] energy per atom = -2.916977699397811 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0