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: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 ==== 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 15:16:29 -181.327340 0.3324 BFGS: 1 15:16:30 -181.335393 0.3273 BFGS: 2 15:16:30 -181.374679 0.2809 BFGS: 3 15:16:30 -181.384266 0.2674 BFGS: 4 15:16:30 -181.412246 0.2322 BFGS: 5 15:16:30 -181.436799 0.1994 BFGS: 6 15:16:31 -181.457312 0.1677 BFGS: 7 15:16:31 -181.473371 0.1361 BFGS: 8 15:16:31 -181.486422 0.1305 BFGS: 9 15:16:31 -181.498997 0.1469 BFGS: 10 15:16:31 -181.513554 0.1171 BFGS: 11 15:16:31 -181.523593 0.0990 BFGS: 12 15:16:31 -181.528227 0.0679 BFGS: 13 15:16:31 -181.530568 0.0588 BFGS: 14 15:16:32 -181.531832 0.0491 BFGS: 15 15:16:32 -181.532418 0.0530 BFGS: 16 15:16:32 -181.532727 0.0542 BFGS: 17 15:16:32 -181.533019 0.0529 BFGS: 18 15:16:32 -181.533332 0.0491 BFGS: 19 15:16:32 -181.533578 0.0445 BFGS: 20 15:16:32 -181.533757 0.0413 BFGS: 21 15:16:32 -181.533955 0.0391 BFGS: 22 15:16:32 -181.534301 0.0368 BFGS: 23 15:16:32 -181.534937 0.0428 BFGS: 24 15:16:32 -181.536005 0.0539 BFGS: 25 15:16:32 -181.537446 0.0658 BFGS: 26 15:16:33 -181.538774 0.0705 BFGS: 27 15:16:33 -181.539444 0.0422 BFGS: 28 15:16:33 -181.539613 0.0134 BFGS: 29 15:16:33 -181.539638 0.0027 BFGS: 30 15:16:33 -181.539642 0.0010 BFGS: 31 15:16:33 -181.539642 0.0009 BFGS: 32 15:16:33 -181.539643 0.0006 BFGS: 33 15:16:33 -181.539643 0.0004 BFGS: 34 15:16:33 -181.539643 0.0003 BFGS: 35 15:16:33 -181.539643 0.0001 BFGS: 36 15:16:33 -181.539643 0.0001 BFGS: 37 15:16:33 -181.539643 0.0000 BFGS: 38 15:16:33 -181.539643 0.0000 BFGS: 39 15:16:33 -181.539643 0.0000 BFGS: 40 15:16:33 -181.539643 0.0000 BFGS: 41 15:16:33 -181.539643 0.0000 BFGS: 42 15:16:33 -181.539643 0.0000 Minimization converged after 42 steps. Maximum force component: 7.52392347874951e-09 eV/Angstrom Maximum stress component: 3.332378692764995e-10 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 6.12441625e-01] [6.66666663e-01 3.33333337e-01 6.12441625e-01] [6.66666663e-01 3.33333337e-01 3.87558375e-01] [3.33333330e-01 6.66666670e-01 3.87558375e-01] [7.57486782e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.57486789e-01 0.00000000e+00] [2.42513211e-01 2.42513218e-01 4.44397356e-36] [2.42513211e-01 3.33333361e-09 6.27050442e-36] [9.99999997e-01 2.42513218e-01 4.46121744e-36] [7.57486782e-01 7.57486789e-01 0.00000000e+00] [8.67616009e-01 7.35232028e-01 5.00000000e-01] [2.64767972e-01 1.32383991e-01 5.00000000e-01] [8.67616009e-01 1.32383991e-01 5.00000000e-01] [1.32383984e-01 2.64767978e-01 5.00000000e-01] [7.35232022e-01 8.67616016e-01 5.00000000e-01] [1.32383984e-01 8.67616016e-01 5.00000000e-01] [3.79983056e-01 3.33333361e-09 8.13358313e-01] [9.99999997e-01 3.79983063e-01 8.13358313e-01] [6.20016937e-01 6.20016944e-01 8.13358313e-01] [6.20016937e-01 3.33333361e-09 8.13358313e-01] [9.99999997e-01 6.20016944e-01 8.13358313e-01] [3.79983056e-01 3.79983063e-01 8.13358313e-01] [9.99999997e-01 3.79983063e-01 1.86641687e-01] [3.79983056e-01 3.33333361e-09 1.86641687e-01] [6.20016937e-01 6.20016944e-01 1.86641687e-01] [9.99999997e-01 6.20016944e-01 1.86641687e-01] [6.20016937e-01 3.33333361e-09 1.86641687e-01] [3.79983056e-01 3.79983063e-01 1.86641687e-01] [7.91540695e-01 5.83081400e-01 6.87274734e-01] [4.16918600e-01 2.08459305e-01 6.87274734e-01] [7.91540695e-01 2.08459305e-01 6.87274734e-01] [2.08459298e-01 4.16918607e-01 6.87274734e-01] [5.83081393e-01 7.91540702e-01 6.87274734e-01] [2.08459298e-01 7.91540702e-01 6.87274734e-01] [5.83081393e-01 7.91540702e-01 3.12725266e-01] [2.08459298e-01 4.16918607e-01 3.12725266e-01] [2.08459298e-01 7.91540702e-01 3.12725266e-01] [4.16918600e-01 2.08459305e-01 3.12725266e-01] [7.91540695e-01 5.83081400e-01 3.12725266e-01] [7.91540695e-01 2.08459305e-01 3.12725266e-01]] cellpar = Cell([[10.073400010846425, -4.733915592579029e-18, -1.0745213252125576e-37], [-5.036700005423213, 8.723820311875441, -4.189220370401131e-39], [1.5832815026194154e-37, -9.903663927848797e-37, 10.344331916750583]]) forces = [[ 3.31104644e-31 -5.73490066e-31 7.05072121e-09] [-4.55268885e-31 7.88548840e-31 7.05072121e-09] [-9.93313931e-31 6.75502886e-46 -7.05072121e-09] [ 1.03470201e-30 6.74549836e-46 -7.05072121e-09] [ 1.06650248e-09 -5.00907758e-28 -1.13762946e-47] [-5.33251239e-10 9.23618240e-10 -4.43525910e-49] [-5.33251239e-10 -9.23618240e-10 1.18198205e-47] [-1.06650248e-09 5.01194503e-28 1.13762946e-47] [ 5.33251239e-10 -9.23618240e-10 4.43525910e-49] [ 5.33251239e-10 9.23618240e-10 -1.18198205e-47] [-2.88768013e-25 -2.51932412e-09 1.67251701e-47] [ 2.18179869e-09 1.25966206e-09 4.25012450e-32] [-2.18179869e-09 1.25966206e-09 1.49104828e-47] [ 8.19728597e-26 2.51932412e-09 1.27503735e-31] [-2.18179869e-09 -1.25966206e-09 8.50024900e-32] [ 2.18179869e-09 -1.25966206e-09 -1.49104828e-47] [ 1.19833552e-09 -5.63721902e-28 2.70082617e-10] [-5.99167762e-10 1.03778901e-09 2.70082617e-10] [-5.99167762e-10 -1.03778901e-09 2.70082617e-10] [-1.19833552e-09 5.63435157e-28 2.70082617e-10] [ 5.99167762e-10 -1.03778901e-09 2.70082617e-10] [ 5.99167762e-10 1.03778901e-09 2.70082617e-10] [-5.99167762e-10 1.03778901e-09 -2.70082617e-10] [ 1.19833552e-09 -5.62861667e-28 -2.70082617e-10] [-5.99167762e-10 -1.03778901e-09 -2.70082617e-10] [ 5.99167762e-10 -1.03778901e-09 -2.70082617e-10] [-1.19833552e-09 5.63435157e-28 -2.70082617e-10] [ 5.99167762e-10 1.03778901e-09 -2.70082617e-10] [ 8.67423585e-26 4.02114712e-09 -7.52392348e-09] [-3.48241556e-09 -2.01057356e-09 -7.52392348e-09] [ 3.48241556e-09 -2.01057356e-09 -7.52392348e-09] [-5.00332665e-25 -4.02114712e-09 -7.52392348e-09] [ 3.48241556e-09 2.01057356e-09 -7.52392348e-09] [-3.48241556e-09 2.01057356e-09 -7.52392348e-09] [ 3.48241556e-09 2.01057356e-09 7.52392348e-09] [-6.07524933e-25 -4.02114712e-09 7.52392348e-09] [-3.48241556e-09 2.01057356e-09 7.52392348e-09] [-3.48241556e-09 -2.01057356e-09 7.52392348e-09] [ 5.00332665e-25 4.02114712e-09 7.52392348e-09] [ 3.48241556e-09 -2.01057356e-09 7.52392348e-09]] stress = [ 1.28030988e-10 1.28030988e-10 3.33237869e-10 5.46350434e-34 -1.86991227e-47 -1.10797602e-26] energy per atom = -4.538491072276221 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0