element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 14:22:45 -181.729859 2.640349 BFGS: 1 14:22:46 -181.686988 3.413319 BFGS: 2 14:22:46 -182.166380 0.972644 BFGS: 3 14:22:46 -182.167009 1.232637 BFGS: 4 14:22:47 -182.192912 0.213587 BFGS: 5 14:22:47 -182.196428 0.149422 BFGS: 6 14:22:47 -182.199896 0.131761 BFGS: 7 14:22:47 -182.204438 0.121506 BFGS: 8 14:22:47 -182.205503 0.120851 BFGS: 9 14:22:47 -182.207534 0.119495 BFGS: 10 14:22:47 -182.208168 0.117299 BFGS: 11 14:22:47 -182.209181 0.111479 BFGS: 12 14:22:47 -182.210926 0.098478 BFGS: 13 14:22:47 -182.214126 0.073862 BFGS: 14 14:22:47 -182.217239 0.058215 BFGS: 15 14:22:47 -182.219059 0.035406 BFGS: 16 14:22:47 -182.219340 0.034084 BFGS: 17 14:22:47 -182.219405 0.031853 BFGS: 18 14:22:48 -182.219483 0.029495 BFGS: 19 14:22:48 -182.219706 0.024250 BFGS: 20 14:22:48 -182.220152 0.027123 BFGS: 21 14:22:48 -182.220910 0.032825 BFGS: 22 14:22:48 -182.221647 0.024927 BFGS: 23 14:22:48 -182.221964 0.009008 BFGS: 24 14:22:48 -182.222011 0.001252 BFGS: 25 14:22:48 -182.222013 0.000172 BFGS: 26 14:22:48 -182.222013 0.000056 BFGS: 27 14:22:48 -182.222013 0.000020 BFGS: 28 14:22:48 -182.222013 0.000002 BFGS: 29 14:22:48 -182.222013 0.000000 BFGS: 30 14:22:48 -182.222013 0.000000 BFGS: 31 14:22:49 -182.222013 0.000000 Minimization converged after 31 steps. Maximum force component: 4.783846316450377e-09 eV/Angstrom Maximum stress component: 4.9250389306107935e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.13125036e-01] [6.66666663e-01 3.33333337e-01 6.13125036e-01] [6.66666663e-01 3.33333337e-01 3.86874964e-01] [3.33333330e-01 6.66666670e-01 3.86874964e-01] [7.61295330e-01 3.33333361e-09 8.85480855e-36] [9.99999997e-01 7.61295336e-01 0.00000000e+00] [2.38704664e-01 2.38704670e-01 1.36164884e-35] [2.38704664e-01 3.33333361e-09 2.56353119e-35] [9.99999997e-01 2.38704670e-01 2.54579152e-36] [7.61295330e-01 7.61295336e-01 0.00000000e+00] [8.66727793e-01 7.33455597e-01 5.00000000e-01] [2.66544403e-01 1.33272207e-01 5.00000000e-01] [8.66727793e-01 1.33272207e-01 5.00000000e-01] [1.33272200e-01 2.66544410e-01 5.00000000e-01] [7.33455590e-01 8.66727800e-01 5.00000000e-01] [1.33272200e-01 8.66727800e-01 5.00000000e-01] [3.81786879e-01 3.33333361e-09 8.14374165e-01] [9.99999997e-01 3.81786885e-01 8.14374165e-01] [6.18213115e-01 6.18213121e-01 8.14374165e-01] [6.18213115e-01 3.33333361e-09 8.14374165e-01] [9.99999997e-01 6.18213121e-01 8.14374165e-01] [3.81786879e-01 3.81786885e-01 8.14374165e-01] [9.99999997e-01 3.81786885e-01 1.85625835e-01] [3.81786879e-01 3.33333361e-09 1.85625835e-01] [6.18213115e-01 6.18213121e-01 1.85625835e-01] [9.99999997e-01 6.18213121e-01 1.85625835e-01] [6.18213115e-01 3.33333361e-09 1.85625835e-01] [3.81786879e-01 3.81786885e-01 1.85625835e-01] [7.91299764e-01 5.82599538e-01 6.88171254e-01] [4.17400462e-01 2.08700236e-01 6.88171254e-01] [7.91299764e-01 2.08700236e-01 6.88171254e-01] [2.08700230e-01 4.17400469e-01 6.88171254e-01] [5.82599531e-01 7.91299770e-01 6.88171254e-01] [2.08700230e-01 7.91299770e-01 6.88171254e-01] [5.82599531e-01 7.91299770e-01 3.11828746e-01] [2.08700230e-01 4.17400469e-01 3.11828746e-01] [2.08700230e-01 7.91299770e-01 3.11828746e-01] [4.17400462e-01 2.08700236e-01 3.11828746e-01] [7.91299764e-01 5.82599538e-01 3.11828746e-01] [7.91299764e-01 2.08700236e-01 3.11828746e-01]] cellpar = Cell([[10.216117446327743, -3.513981919806505e-18, -8.742248366446423e-37], [-5.108058723163872, 8.847417236565233, -6.481035091268064e-37], [2.9557759838890773e-36, 3.8332169222505566e-36, 10.312216748178415]]) forces = [[-4.70113913e-30 1.16323026e-30 3.53163693e-09] [ 2.68636522e-30 1.31184227e-45 3.53163693e-09] [ 4.70113913e-30 -3.48969079e-30 -3.53163693e-09] [-6.71591305e-31 1.16323026e-30 -3.53163693e-09] [ 3.81144749e-09 -1.31042109e-27 -6.77908720e-31] [-1.90572375e-09 3.30081035e-09 6.77908720e-31] [-1.90572375e-09 -3.30081035e-09 6.77908720e-31] [-3.81144749e-09 1.31100270e-27 1.01686308e-30] [ 1.90572375e-09 -3.30081035e-09 6.77908720e-31] [ 1.90572375e-09 3.30081035e-09 -3.38954360e-31] [-1.14362313e-24 -4.78384632e-09 5.86782117e-46] [ 4.14293244e-09 2.39192316e-09 -6.47914629e-46] [-4.14293244e-09 2.39192316e-09 6.11325119e-47] [ 1.02905254e-24 4.78384632e-09 -3.38954360e-31] [-4.14293244e-09 -2.39192316e-09 3.38954360e-31] [ 4.14293244e-09 -2.39192316e-09 -6.11325119e-47] [-3.81152334e-09 1.31102879e-27 -4.64150334e-09] [ 1.90576167e-09 -3.30087604e-09 -4.64150334e-09] [ 1.90576167e-09 3.30087604e-09 -4.64150334e-09] [ 3.81152334e-09 -1.31335525e-27 -4.64150334e-09] [-1.90576167e-09 3.30087604e-09 -4.64150334e-09] [-1.90576167e-09 -3.30087604e-09 -4.64150334e-09] [ 1.90576167e-09 -3.30087604e-09 4.64150334e-09] [-3.81152334e-09 1.30637587e-27 4.64150334e-09] [ 1.90576167e-09 3.30087604e-09 4.64150334e-09] [-1.90576167e-09 3.30087604e-09 4.64150334e-09] [ 3.81152334e-09 -1.30986556e-27 4.64150334e-09] [-1.90576167e-09 -3.30087604e-09 4.64150334e-09] [ 9.92252525e-26 2.47370296e-09 1.78127843e-09] [-2.14228961e-09 -1.23685148e-09 1.78127843e-09] [ 2.14228961e-09 -1.23685148e-09 1.78127843e-09] [-3.63305699e-25 -2.47370296e-09 1.78127843e-09] [ 2.14228961e-09 1.23685148e-09 1.78127843e-09] [-2.14228961e-09 1.23685148e-09 1.78127843e-09] [ 2.14228961e-09 1.23685148e-09 -1.78127843e-09] [ 5.02846073e-26 -2.47370296e-09 -1.78127843e-09] [-2.14228961e-09 1.23685148e-09 -1.78127843e-09] [-2.14228961e-09 -1.23685148e-09 -1.78127843e-09] [ 3.63305699e-25 2.47370296e-09 -1.78127843e-09] [ 2.14228961e-09 -1.23685148e-09 -1.78127843e-09]] stress = [ 1.73973765e-12 1.73973765e-12 -4.92503893e-12 -1.80131910e-34 -3.11997621e-34 -4.52402792e-28] energy per atom = -4.5555503189689 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0