element(s): ['Mn', 'Si'] AFLOW prototype label: A5B3_hP16_193_dg_g Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4469', '0.71841975', '0.76362554', '0.39916986'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0. ] [0.23637446 0. 0.25 ] [0.60083014 0. 0.25 ]] spacegroup = 193 cell = [[7.4469, 0, 0], [-3.72345, 6.4492045794423, 0], [0, 0, 5.35]] ========================================= Step Time Energy fmax BFGS: 0 18:13:22 43.686301 4.762642 BFGS: 1 18:13:22 42.369610 2.964400 BFGS: 2 18:13:22 41.900076 2.118881 BFGS: 3 18:13:22 41.508213 1.462330 BFGS: 4 18:13:22 41.185891 0.950173 BFGS: 5 18:13:22 40.916234 1.610657 BFGS: 6 18:13:22 40.674872 2.441836 BFGS: 7 18:13:22 40.441072 3.217201 BFGS: 8 18:13:22 40.205886 3.891757 BFGS: 9 18:13:22 39.975440 4.413500 BFGS: 10 18:13:22 39.798805 4.773829 BFGS: 11 18:13:22 39.636578 4.743791 BFGS: 12 18:13:22 39.479826 4.717552 BFGS: 13 18:13:22 39.301799 4.604350 BFGS: 14 18:13:22 39.106602 4.446315 BFGS: 15 18:13:22 38.899883 4.255653 BFGS: 16 18:13:23 38.687702 4.031912 BFGS: 17 18:13:23 38.479521 3.764604 BFGS: 18 18:13:23 38.293395 3.435047 BFGS: 19 18:13:23 38.132804 3.071429 BFGS: 20 18:13:23 37.993219 2.670806 BFGS: 21 18:13:23 37.865715 2.259667 BFGS: 22 18:13:23 37.750342 1.838376 BFGS: 23 18:13:23 37.641382 1.521421 BFGS: 24 18:13:23 37.420483 2.069446 BFGS: 25 18:13:23 37.261907 1.681632 BFGS: 26 18:13:23 37.129756 1.208476 BFGS: 27 18:13:23 37.031639 0.764205 BFGS: 28 18:13:23 36.974121 0.316383 BFGS: 29 18:13:23 36.962998 0.067087 BFGS: 30 18:13:23 36.962645 0.047788 BFGS: 31 18:13:23 36.962439 0.001981 BFGS: 32 18:13:23 36.962439 0.000652 BFGS: 33 18:13:23 36.962439 0.000435 BFGS: 34 18:13:23 36.962439 0.000112 BFGS: 35 18:13:23 36.962439 0.000012 BFGS: 36 18:13:23 36.962439 0.000002 BFGS: 37 18:13:23 36.962439 0.000000 BFGS: 38 18:13:23 36.962439 0.000000 BFGS: 39 18:13:23 36.962439 0.000000 BFGS: 40 18:13:23 36.962439 0.000000 Minimization converged after 40 steps. Maximum force component: 1.941618199632225e-09 eV/Angstrom Maximum stress component: 2.3754565708509166e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 5.00000000e-01] [6.66666663e-01 3.33333337e-01 4.33334359e-34] [3.33333330e-01 6.66666670e-01 5.00000000e-01] [2.69120699e-01 3.33333323e-09 2.50000000e-01] [9.99999997e-01 2.69120705e-01 2.50000000e-01] [7.30879295e-01 7.30879301e-01 2.50000000e-01] [7.30879295e-01 3.33333323e-09 7.50000000e-01] [9.99999997e-01 7.30879301e-01 7.50000000e-01] [2.69120699e-01 2.69120705e-01 7.50000000e-01] [6.11796286e-01 3.33333323e-09 2.50000000e-01] [9.99999997e-01 6.11796293e-01 2.50000000e-01] [3.88203707e-01 3.88203714e-01 2.50000000e-01] [3.88203707e-01 3.33333323e-09 7.50000000e-01] [9.99999997e-01 3.88203714e-01 7.50000000e-01] [6.11796286e-01 6.11796293e-01 7.50000000e-01]] cellpar = Cell([[7.674550102567754, -4.39983624848136e-17, 9.264611246653634e-37], [-3.837275051283877, 6.646355351440147, -4.3405235890719355e-36], [-5.076257696664956e-36, -6.147970524586747e-36, 4.999938431876131]]) forces = [[-2.00223062e-66 -2.42494680e-66 1.97212798e-30] [-3.33705103e-67 -4.04157799e-67 3.28687996e-31] [-1.51353814e-30 8.73841650e-31 -5.91638394e-30] [ 2.16908317e-66 2.62702570e-66 -2.13647198e-30] [ 1.30700576e-09 -7.49429397e-27 -6.57375993e-31] [-6.53502882e-10 1.13190019e-09 -1.31475199e-30] [-6.53502882e-10 -1.13190019e-09 1.31475199e-30] [-1.30700576e-09 7.48872323e-27 6.57375993e-31] [ 6.53502882e-10 -1.13190019e-09 1.31475199e-30] [ 6.53502882e-10 1.13190019e-09 -1.31475199e-30] [-1.94161820e-09 1.11322132e-26 1.31475199e-30] [ 9.70809100e-10 -1.68149069e-09 -6.57375993e-31] [ 9.70809100e-10 1.68149069e-09 -1.31475199e-30] [ 1.94161820e-09 -1.11295916e-26 2.34389476e-46] [-9.70809100e-10 1.68149069e-09 1.97212798e-30] [-9.70809100e-10 -1.68149069e-09 1.31475199e-30]] stress = [2.37545657e-11 2.37545657e-11 1.68104746e-11 1.97820354e-33 1.20918111e-47 1.54202758e-27] energy per atom = 2.3101524187298326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0