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 16:02:20 43.686301 4.762642 BFGS: 1 16:02:20 42.369610 2.964400 BFGS: 2 16:02:20 41.900076 2.118881 BFGS: 3 16:02:20 41.508213 1.462330 BFGS: 4 16:02:20 41.185891 0.950173 BFGS: 5 16:02:20 40.916234 1.610657 BFGS: 6 16:02:20 40.674872 2.441836 BFGS: 7 16:02:20 40.441072 3.217201 BFGS: 8 16:02:20 40.205886 3.891757 BFGS: 9 16:02:20 39.975440 4.413500 BFGS: 10 16:02:20 39.798805 4.773829 BFGS: 11 16:02:20 39.636578 4.743791 BFGS: 12 16:02:20 39.479826 4.717552 BFGS: 13 16:02:20 39.301799 4.604350 BFGS: 14 16:02:20 39.106602 4.446315 BFGS: 15 16:02:20 38.899883 4.255653 BFGS: 16 16:02:20 38.687702 4.031912 BFGS: 17 16:02:21 38.479521 3.764604 BFGS: 18 16:02:21 38.293395 3.435047 BFGS: 19 16:02:21 38.132804 3.071429 BFGS: 20 16:02:21 37.993219 2.670806 BFGS: 21 16:02:21 37.865715 2.259667 BFGS: 22 16:02:21 37.750342 1.838376 BFGS: 23 16:02:21 37.641382 1.521421 BFGS: 24 16:02:21 37.420483 2.069446 BFGS: 25 16:02:21 37.261907 1.681632 BFGS: 26 16:02:21 37.129756 1.208476 BFGS: 27 16:02:21 37.031639 0.764205 BFGS: 28 16:02:21 36.974121 0.316383 BFGS: 29 16:02:21 36.962998 0.067087 BFGS: 30 16:02:21 36.962645 0.047788 BFGS: 31 16:02:21 36.962439 0.001981 BFGS: 32 16:02:21 36.962439 0.000652 BFGS: 33 16:02:21 36.962439 0.000435 BFGS: 34 16:02:21 36.962439 0.000112 BFGS: 35 16:02:21 36.962439 0.000012 BFGS: 36 16:02:21 36.962439 0.000002 BFGS: 37 16:02:21 36.962439 0.000000 BFGS: 38 16:02:21 36.962439 0.000000 BFGS: 39 16:02:21 36.962439 0.000000 BFGS: 40 16:02:21 36.962439 0.000000 Minimization converged after 40 steps. Maximum force component: 1.941566292600983e-09 eV/Angstrom Maximum stress component: 2.3751019587954185e-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 5.71808365e-34] [6.66666663e-01 3.33333337e-01 5.00000000e-01] [6.66666663e-01 3.33333337e-01 0.00000000e+00] [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([[7.674550102567755, -3.5068683160900307e-17, 2.6566668465301842e-36], [-3.8372750512838776, 6.6463553514401434, 3.442025257316352e-36], [-2.0592827298554086e-36, -1.047809848978514e-35, 4.999938431876131]]) forces = [[ 3.53158898e-30 -1.61375160e-47 3.94425596e-30] [-5.04512712e-31 8.73841650e-31 -9.53195190e-30] [-5.04512712e-30 1.74768330e-30 -1.18327679e-29] [ 5.04512712e-30 -4.36920825e-30 6.57375993e-31] [ 1.30696748e-09 -5.97215833e-27 -3.28687996e-31] [-6.53483738e-10 1.13186704e-09 -3.28687996e-31] [-6.53483738e-10 -1.13186704e-09 3.28687996e-31] [-1.30696748e-09 5.97006930e-27 1.64343998e-31] [ 6.53483738e-10 -1.13186704e-09 -5.86173131e-46] [ 6.53483738e-10 1.13186704e-09 -2.46515997e-31] [-1.94156629e-09 8.87718632e-27 3.28687996e-31] [ 9.70783146e-10 -1.68144573e-09 -8.70789835e-46] [ 9.70783146e-10 1.68144573e-09 1.54289370e-45] [ 1.94156629e-09 -8.87674940e-27 3.28687996e-31] [-9.70783146e-10 1.68144573e-09 8.70789835e-46] [-9.70783146e-10 -1.68144573e-09 -1.54289370e-45]] stress = [ 2.37510196e-11 2.37510196e-11 1.68103423e-11 -3.46185619e-33 -8.56587258e-34 7.63865732e-27] energy per atom = 2.3101524187298312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0