element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:17:18 -365.659078 0.3725 BFGS: 1 18:17:18 -365.736810 0.2234 BFGS: 2 18:17:18 -365.777771 0.2329 BFGS: 3 18:17:18 -365.781192 0.2314 BFGS: 4 18:17:18 -365.814678 0.2082 BFGS: 5 18:17:19 -365.833661 0.2003 BFGS: 6 18:17:19 -365.847956 0.2510 BFGS: 7 18:17:19 -365.863921 0.2535 BFGS: 8 18:17:19 -365.882402 0.2216 BFGS: 9 18:17:19 -365.902191 0.1654 BFGS: 10 18:17:19 -365.921366 0.1115 BFGS: 11 18:17:20 -365.937763 0.0998 BFGS: 12 18:17:20 -365.949484 0.0717 BFGS: 13 18:17:20 -365.954828 0.0968 BFGS: 14 18:17:20 -365.959839 0.0840 BFGS: 15 18:17:20 -365.963979 0.0347 BFGS: 16 18:17:21 -365.966513 0.0405 BFGS: 17 18:17:21 -365.968913 0.0539 BFGS: 18 18:17:21 -365.972247 0.0819 BFGS: 19 18:17:21 -365.976327 0.0807 BFGS: 20 18:17:21 -365.979354 0.0440 BFGS: 21 18:17:21 -365.980422 0.0104 BFGS: 22 18:17:22 -365.980601 0.0045 BFGS: 23 18:17:22 -365.980628 0.0034 BFGS: 24 18:17:23 -365.980635 0.0014 BFGS: 25 18:17:23 -365.980637 0.0006 BFGS: 26 18:17:24 -365.980637 0.0004 BFGS: 27 18:17:24 -365.980637 0.0002 BFGS: 28 18:17:24 -365.980637 0.0001 BFGS: 29 18:17:24 -365.980637 0.0000 BFGS: 30 18:17:24 -365.980637 0.0000 BFGS: 31 18:17:24 -365.980637 0.0000 BFGS: 32 18:17:25 -365.980637 0.0000 BFGS: 33 18:17:25 -365.980637 0.0000 BFGS: 34 18:17:25 -365.980637 0.0000 Minimization converged after 34 steps. Maximum force component: 9.010776944474306e-10 eV/Angstrom Maximum stress component: 1.4136059056654001e-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', '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', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10846966 0.10846966 0.10846966] [0.89153034 0.89153034 0.10846966] [0.89153034 0.10846966 0.89153034] [0.10846966 0.89153034 0.89153034] [0.60846966 0.60846966 0.60846966] [0.39153034 0.39153034 0.60846966] [0.39153034 0.60846966 0.39153034] [0.60846966 0.39153034 0.39153034] [0.06765943 0.06765943 0.29112334] [0.93234057 0.93234057 0.29112334] [0.93234057 0.06765943 0.70887666] [0.06765943 0.93234057 0.70887666] [0.29112334 0.06765943 0.06765943] [0.29112334 0.93234057 0.93234057] [0.70887666 0.93234057 0.06765943] [0.70887666 0.06765943 0.93234057] [0.06765943 0.29112334 0.06765943] [0.93234057 0.29112334 0.93234057] [0.06765943 0.70887666 0.93234057] [0.93234057 0.70887666 0.06765943] [0.56765943 0.56765943 0.79112334] [0.43234057 0.43234057 0.79112334] [0.43234057 0.56765943 0.20887666] [0.56765943 0.43234057 0.20887666] [0.79112334 0.56765943 0.56765943] [0.79112334 0.43234057 0.43234057] [0.20887666 0.43234057 0.56765943] [0.20887666 0.56765943 0.43234057] [0.56765943 0.79112334 0.56765943] [0.43234057 0.79112334 0.43234057] [0.56765943 0.20887666 0.43234057] [0.43234057 0.20887666 0.56765943] [0.52236972 0.8675995 0.73615082] [0.47763028 0.1324005 0.73615082] [0.47763028 0.8675995 0.26384918] [0.52236972 0.1324005 0.26384918] [0.73615082 0.52236972 0.8675995 ] [0.73615082 0.47763028 0.1324005 ] [0.26384918 0.47763028 0.8675995 ] [0.26384918 0.52236972 0.1324005 ] [0.8675995 0.73615082 0.52236972] [0.1324005 0.73615082 0.47763028] [0.8675995 0.26384918 0.47763028] [0.1324005 0.26384918 0.52236972] [0.8675995 0.52236972 0.73615082] [0.1324005 0.47763028 0.73615082] [0.8675995 0.47763028 0.26384918] [0.1324005 0.52236972 0.26384918] [0.52236972 0.73615082 0.8675995 ] [0.47763028 0.73615082 0.1324005 ] [0.47763028 0.26384918 0.8675995 ] [0.52236972 0.26384918 0.1324005 ] [0.73615082 0.8675995 0.52236972] [0.73615082 0.1324005 0.47763028] [0.26384918 0.8675995 0.47763028] [0.26384918 0.1324005 0.52236972] [0.02236972 0.3675995 0.23615082] [0.97763028 0.6324005 0.23615082] [0.97763028 0.3675995 0.76384918] [0.02236972 0.6324005 0.76384918] [0.23615082 0.02236972 0.3675995 ] [0.23615082 0.97763028 0.6324005 ] [0.76384918 0.97763028 0.3675995 ] [0.76384918 0.02236972 0.6324005 ] [0.3675995 0.23615082 0.02236972] [0.6324005 0.23615082 0.97763028] [0.3675995 0.76384918 0.97763028] [0.6324005 0.76384918 0.02236972] [0.3675995 0.02236972 0.23615082] [0.6324005 0.97763028 0.23615082] [0.3675995 0.97763028 0.76384918] [0.6324005 0.02236972 0.76384918] [0.02236972 0.23615082 0.3675995 ] [0.97763028 0.23615082 0.6324005 ] [0.97763028 0.76384918 0.3675995 ] [0.02236972 0.76384918 0.6324005 ] [0.23615082 0.3675995 0.02236972] [0.23615082 0.6324005 0.97763028] [0.76384918 0.3675995 0.97763028] [0.76384918 0.6324005 0.02236972]] cellpar = Cell([[12.396572184307926, 7.171008899721334e-35, 1.199170732065013e-33], [-2.0816938251802701e-32, 12.396572184307926, 4.310078393056206e-18], [-1.2418234613300334e-33, 4.310078393056418e-18, 12.396572184307926]]) forces = [[ 1.01866366e-31 1.01866366e-31 1.01866366e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.83663521e-10 7.83663521e-10 7.83663521e-10] [-7.83663521e-10 -7.83663521e-10 7.83663521e-10] [-7.83663521e-10 7.83663521e-10 -7.83663521e-10] [ 7.83663521e-10 -7.83663521e-10 -7.83663521e-10] [ 7.83663521e-10 7.83663521e-10 7.83663521e-10] [-7.83663521e-10 -7.83663521e-10 7.83663521e-10] [-7.83663521e-10 7.83663521e-10 -7.83663521e-10] [ 7.83663521e-10 -7.83663521e-10 -7.83663521e-10] [-9.01077694e-10 -9.01077694e-10 4.91857907e-10] [ 9.01077694e-10 9.01077694e-10 4.91857907e-10] [ 9.01077694e-10 -9.01077694e-10 -4.91857907e-10] [-9.01077694e-10 9.01077694e-10 -4.91857907e-10] [ 4.91857907e-10 -9.01077694e-10 -9.01077694e-10] [ 4.91857907e-10 9.01077694e-10 9.01077694e-10] [-4.91857907e-10 9.01077694e-10 -9.01077694e-10] [-4.91857907e-10 -9.01077694e-10 9.01077694e-10] [-9.01077694e-10 4.91857907e-10 -9.01077694e-10] [ 9.01077694e-10 4.91857907e-10 9.01077694e-10] [-9.01077694e-10 -4.91857907e-10 9.01077694e-10] [ 9.01077694e-10 -4.91857907e-10 -9.01077694e-10] [-9.01077694e-10 -9.01077694e-10 4.91857907e-10] [ 9.01077694e-10 9.01077694e-10 4.91857907e-10] [ 9.01077694e-10 -9.01077694e-10 -4.91857907e-10] [-9.01077694e-10 9.01077694e-10 -4.91857907e-10] [ 4.91857907e-10 -9.01077694e-10 -9.01077694e-10] [ 4.91857907e-10 9.01077694e-10 9.01077694e-10] [-4.91857907e-10 9.01077694e-10 -9.01077694e-10] [-4.91857907e-10 -9.01077694e-10 9.01077694e-10] [-9.01077694e-10 4.91857907e-10 -9.01077694e-10] [ 9.01077694e-10 4.91857907e-10 9.01077694e-10] [-9.01077694e-10 -4.91857907e-10 9.01077694e-10] [ 9.01077694e-10 -4.91857907e-10 -9.01077694e-10] [-2.04306421e-11 5.03290044e-10 -4.97946119e-11] [ 2.04306421e-11 -5.03290044e-10 -4.97946119e-11] [ 2.04306421e-11 5.03290044e-10 4.97946119e-11] [-2.04306421e-11 -5.03290044e-10 4.97946119e-11] [-4.97946119e-11 -2.04306421e-11 5.03290044e-10] [-4.97946119e-11 2.04306421e-11 -5.03290044e-10] [ 4.97946119e-11 2.04306421e-11 5.03290044e-10] [ 4.97946119e-11 -2.04306421e-11 -5.03290044e-10] [ 5.03290044e-10 -4.97946119e-11 -2.04306421e-11] [-5.03290044e-10 -4.97946119e-11 2.04306421e-11] [ 5.03290044e-10 4.97946119e-11 2.04306421e-11] [-5.03290044e-10 4.97946119e-11 -2.04306421e-11] [ 5.03290044e-10 -2.04306421e-11 -4.97946119e-11] [-5.03290044e-10 2.04306421e-11 -4.97946119e-11] [ 5.03290044e-10 2.04306421e-11 4.97946119e-11] [-5.03290044e-10 -2.04306421e-11 4.97946119e-11] [-2.04306421e-11 -4.97946119e-11 5.03290044e-10] [ 2.04306421e-11 -4.97946119e-11 -5.03290044e-10] [ 2.04306421e-11 4.97946119e-11 5.03290044e-10] [-2.04306421e-11 4.97946119e-11 -5.03290044e-10] [-4.97946119e-11 5.03290044e-10 -2.04306421e-11] [-4.97946119e-11 -5.03290044e-10 2.04306421e-11] [ 4.97946119e-11 5.03290044e-10 2.04306421e-11] [ 4.97946119e-11 -5.03290044e-10 -2.04306421e-11] [-2.04306421e-11 5.03290044e-10 -4.97946119e-11] [ 2.04306421e-11 -5.03290044e-10 -4.97946119e-11] [ 2.04306421e-11 5.03290044e-10 4.97946119e-11] [-2.04306421e-11 -5.03290044e-10 4.97946119e-11] [-4.97946119e-11 -2.04306421e-11 5.03290044e-10] [-4.97946119e-11 2.04306421e-11 -5.03290044e-10] [ 4.97946119e-11 2.04306421e-11 5.03290044e-10] [ 4.97946119e-11 -2.04306421e-11 -5.03290044e-10] [ 5.03290044e-10 -4.97946119e-11 -2.04306421e-11] [-5.03290044e-10 -4.97946119e-11 2.04306421e-11] [ 5.03290044e-10 4.97946119e-11 2.04306421e-11] [-5.03290044e-10 4.97946119e-11 -2.04306421e-11] [ 5.03290044e-10 -2.04306421e-11 -4.97946119e-11] [-5.03290044e-10 2.04306421e-11 -4.97946119e-11] [ 5.03290044e-10 2.04306421e-11 4.97946119e-11] [-5.03290044e-10 -2.04306421e-11 4.97946119e-11] [-2.04306421e-11 -4.97946119e-11 5.03290044e-10] [ 2.04306421e-11 -4.97946119e-11 -5.03290044e-10] [ 2.04306421e-11 4.97946119e-11 5.03290044e-10] [-2.04306421e-11 4.97946119e-11 -5.03290044e-10] [-4.97946119e-11 5.03290044e-10 -2.04306421e-11] [-4.97946119e-11 -5.03290044e-10 2.04306421e-11] [ 4.97946119e-11 5.03290044e-10 2.04306421e-11] [ 4.97946119e-11 -5.03290044e-10 -2.04306421e-11]] stress = [ 1.41360591e-12 1.41360591e-12 1.41360591e-12 4.08746161e-32 -1.06943888e-34 -7.43450139e-53] energy per atom = -4.463178500676718 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0