element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:31:38 -209.145829 0.288412 BFGS: 1 14:31:38 -209.156708 0.281837 BFGS: 2 14:31:38 -209.189347 0.239937 BFGS: 3 14:31:38 -209.193572 0.232883 BFGS: 4 14:31:38 -209.220226 0.190749 BFGS: 5 14:31:38 -209.241642 0.153086 BFGS: 6 14:31:38 -209.260276 0.143672 BFGS: 7 14:31:38 -209.277274 0.152829 BFGS: 8 14:31:38 -209.293036 0.149137 BFGS: 9 14:31:38 -209.307165 0.127752 BFGS: 10 14:31:38 -209.318033 0.078122 BFGS: 11 14:31:38 -209.321155 0.032823 BFGS: 12 14:31:38 -209.321968 0.013574 BFGS: 13 14:31:38 -209.322125 0.008761 BFGS: 14 14:31:38 -209.322144 0.004874 BFGS: 15 14:31:38 -209.322153 0.001145 BFGS: 16 14:31:38 -209.322155 0.000187 BFGS: 17 14:31:38 -209.322155 0.000044 BFGS: 18 14:31:38 -209.322155 0.000004 BFGS: 19 14:31:38 -209.322155 0.000001 BFGS: 20 14:31:38 -209.322155 0.000000 BFGS: 21 14:31:38 -209.322155 0.000000 BFGS: 22 14:31:38 -209.322155 0.000000 Minimization converged after 22 steps. Maximum force component: 1.4930761440874108e-09 eV/Angstrom Maximum stress component: 3.4490016525992108e-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'] basis = [[2.50000000e-01 9.49579306e-36 5.00000000e-01] [7.50000000e-01 9.49579306e-36 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.09720459e-37 5.00000000e-01 2.50000000e-01] [7.44479756e-38 5.00000000e-01 7.50000000e-01] [6.83702665e-01 6.83702665e-01 6.83702665e-01] [3.16297335e-01 3.16297335e-01 6.83702665e-01] [3.16297335e-01 6.83702665e-01 3.16297335e-01] [6.83702665e-01 3.16297335e-01 3.16297335e-01] [1.83702665e-01 1.83702665e-01 8.16297335e-01] [8.16297335e-01 8.16297335e-01 8.16297335e-01] [1.83702665e-01 8.16297335e-01 1.83702665e-01] [8.16297335e-01 1.83702665e-01 1.83702665e-01] [3.16297335e-01 3.16297335e-01 3.16297335e-01] [6.83702665e-01 6.83702665e-01 3.16297335e-01] [6.83702665e-01 3.16297335e-01 6.83702665e-01] [3.16297335e-01 6.83702665e-01 6.83702665e-01] [8.16297335e-01 8.16297335e-01 1.83702665e-01] [1.83702665e-01 1.83702665e-01 1.83702665e-01] [8.16297335e-01 1.83702665e-01 8.16297335e-01] [1.83702665e-01 8.16297335e-01 8.16297335e-01] [3.14306331e-37 3.07443779e-01 1.17512741e-01] [3.16177682e-37 6.92556221e-01 1.17512741e-01] [4.35162233e-37 3.07443779e-01 8.82487259e-01] [0.00000000e+00 6.92556221e-01 8.82487259e-01] [1.17512741e-01 2.84873792e-35 3.07443779e-01] [1.17512741e-01 4.74789653e-35 6.92556221e-01] [8.82487259e-01 3.32352757e-35 3.07443779e-01] [8.82487259e-01 1.89915861e-35 6.92556221e-01] [3.07443779e-01 1.17512741e-01 0.00000000e+00] [6.92556221e-01 1.17512741e-01 0.00000000e+00] [3.07443779e-01 8.82487259e-01 3.79831722e-35] [6.92556221e-01 8.82487259e-01 3.79831722e-35] [8.07443779e-01 5.00000000e-01 3.82487259e-01] [1.92556221e-01 5.00000000e-01 3.82487259e-01] [8.07443779e-01 5.00000000e-01 6.17512741e-01] [1.92556221e-01 5.00000000e-01 6.17512741e-01] [5.00000000e-01 6.17512741e-01 1.92556221e-01] [5.00000000e-01 6.17512741e-01 8.07443779e-01] [5.00000000e-01 3.82487259e-01 1.92556221e-01] [5.00000000e-01 3.82487259e-01 8.07443779e-01] [6.17512741e-01 8.07443779e-01 5.00000000e-01] [6.17512741e-01 1.92556221e-01 5.00000000e-01] [3.82487259e-01 8.07443779e-01 5.00000000e-01] [3.82487259e-01 1.92556221e-01 5.00000000e-01]] cellpar = Cell([[10.140964172677498, 2.049652579646674e-32, 9.657475499776757e-33], [8.438104375018094e-32, 10.140964172677498, -1.0392780011183098e-18], [-1.3438890773536293e-32, -1.0392780011183063e-18, 10.140964172677498]]) forces = [[-8.33313560e-32 -3.12492585e-32 3.20252260e-51] [ 2.60019166e-64 3.12492585e-32 -3.20252260e-51] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.46692222e-64 -4.16656780e-32 4.27003013e-51] [-1.82287341e-32 1.06750753e-50 -1.04164195e-31] [ 1.56246293e-32 3.15798982e-65 1.48796970e-65] [ 1.49307614e-09 1.49307614e-09 1.49307614e-09] [-1.49307614e-09 -1.49307614e-09 1.49307614e-09] [-1.49307614e-09 1.49307614e-09 -1.49307614e-09] [ 1.49307614e-09 -1.49307614e-09 -1.49307614e-09] [ 1.49307614e-09 1.49307614e-09 -1.49307614e-09] [-1.49307614e-09 -1.49307614e-09 -1.49307614e-09] [ 1.49307614e-09 -1.49307614e-09 1.49307614e-09] [-1.49307614e-09 1.49307614e-09 1.49307614e-09] [-1.49307614e-09 -1.49307614e-09 -1.49307614e-09] [ 1.49307614e-09 1.49307614e-09 -1.49307614e-09] [ 1.49307614e-09 -1.49307614e-09 1.49307614e-09] [-1.49307614e-09 1.49307614e-09 1.49307614e-09] [-1.49307614e-09 -1.49307614e-09 1.49307614e-09] [ 1.49307614e-09 1.49307614e-09 1.49307614e-09] [-1.49307614e-09 1.49307614e-09 -1.49307614e-09] [ 1.49307614e-09 -1.49307614e-09 -1.49307614e-09] [-1.04164195e-32 4.14965143e-11 -1.32518696e-09] [ 5.20820975e-33 -4.14965143e-11 -1.32518696e-09] [ 3.58064420e-32 4.14965143e-11 1.32518696e-09] [ 1.04164195e-32 -4.14965143e-11 1.32518696e-09] [-1.32518696e-09 -4.25269370e-30 4.14965143e-11] [-1.32518696e-09 4.25269370e-30 -4.14965143e-11] [ 1.32518696e-09 -4.21102802e-30 4.14965143e-11] [ 1.32518696e-09 4.25350749e-30 -4.14965143e-11] [ 4.14965143e-11 -1.32518696e-09 1.35830173e-28] [-4.14965143e-11 -1.32518696e-09 1.35761164e-28] [ 4.14965143e-11 1.32518696e-09 -1.35757258e-28] [-4.14965143e-11 1.32518696e-09 -1.35830173e-28] [ 4.14965143e-11 -1.35809340e-28 1.32518696e-09] [-4.14965143e-11 -1.35809340e-28 1.32518696e-09] [ 4.14965143e-11 1.35934337e-28 -1.32518696e-09] [-4.14965143e-11 1.35767675e-28 -1.32518696e-09] [ 4.16656780e-32 -1.32518696e-09 -4.14965143e-11] [-1.10816214e-41 -1.32518696e-09 4.14965143e-11] [ 1.10816214e-41 1.32518696e-09 -4.14965143e-11] [ 4.16656780e-32 1.32518696e-09 4.14965143e-11] [-1.32518696e-09 4.14965143e-11 -4.25269370e-30] [-1.32518696e-09 -4.14965143e-11 4.29435938e-30] [ 1.32518696e-09 4.14965143e-11 -4.21102802e-30] [ 1.32518696e-09 -4.14965143e-11 4.25269370e-30]] stress = [3.44900165e-12 3.44900165e-12 3.44900165e-12 7.08665315e-29 7.99044017e-35 1.48378424e-51] energy per atom = -4.55048162471585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0