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: EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== 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 16:19:14 -369.113264 0.493687 BFGS: 1 16:19:15 -369.282037 0.323570 BFGS: 2 16:19:15 -369.473642 0.254984 BFGS: 3 16:19:15 -369.533999 0.221531 BFGS: 4 16:19:15 -369.694543 0.231239 BFGS: 5 16:19:15 -369.752593 0.186251 BFGS: 6 16:19:15 -369.818241 0.230528 BFGS: 7 16:19:15 -369.886406 0.247419 BFGS: 8 16:19:15 -369.967407 0.328929 BFGS: 9 16:19:15 -370.018069 0.325702 BFGS: 10 16:19:15 -370.044001 0.212989 BFGS: 11 16:19:16 -370.054367 0.086595 BFGS: 12 16:19:16 -370.057682 0.067144 BFGS: 13 16:19:16 -370.058504 0.066261 BFGS: 14 16:19:16 -370.058859 0.065484 BFGS: 15 16:19:16 -370.059490 0.063585 BFGS: 16 16:19:16 -370.060895 0.058451 BFGS: 17 16:19:16 -370.063757 0.063931 BFGS: 18 16:19:17 -370.068045 0.073378 BFGS: 19 16:19:17 -370.071661 0.050991 BFGS: 20 16:19:17 -370.072954 0.017345 BFGS: 21 16:19:17 -370.073116 0.002987 BFGS: 22 16:19:17 -370.073125 0.000944 BFGS: 23 16:19:17 -370.073125 0.000456 BFGS: 24 16:19:17 -370.073126 0.000154 BFGS: 25 16:19:17 -370.073126 0.000081 BFGS: 26 16:19:17 -370.073126 0.000030 BFGS: 27 16:19:17 -370.073126 0.000005 BFGS: 28 16:19:17 -370.073126 0.000001 BFGS: 29 16:19:17 -370.073126 0.000000 BFGS: 30 16:19:18 -370.073126 0.000000 Minimization converged after 30 steps. Maximum force component: 4.806463566563172e-09 eV/Angstrom Maximum stress component: 6.458174476719556e-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 ] [0.10731725 0.10731725 0.10731725] [0.89268275 0.89268275 0.10731725] [0.89268275 0.10731725 0.89268275] [0.10731725 0.89268275 0.89268275] [0.60731725 0.60731725 0.60731725] [0.39268275 0.39268275 0.60731725] [0.39268275 0.60731725 0.39268275] [0.60731725 0.39268275 0.39268275] [0.06745676 0.06745676 0.28755704] [0.93254324 0.93254324 0.28755704] [0.93254324 0.06745676 0.71244296] [0.06745676 0.93254324 0.71244296] [0.28755704 0.06745676 0.06745676] [0.28755704 0.93254324 0.93254324] [0.71244296 0.93254324 0.06745676] [0.71244296 0.06745676 0.93254324] [0.06745676 0.28755704 0.06745676] [0.93254324 0.28755704 0.93254324] [0.06745676 0.71244296 0.93254324] [0.93254324 0.71244296 0.06745676] [0.56745676 0.56745676 0.78755704] [0.43254324 0.43254324 0.78755704] [0.43254324 0.56745676 0.21244296] [0.56745676 0.43254324 0.21244296] [0.78755704 0.56745676 0.56745676] [0.78755704 0.43254324 0.43254324] [0.21244296 0.43254324 0.56745676] [0.21244296 0.56745676 0.43254324] [0.56745676 0.78755704 0.56745676] [0.43254324 0.78755704 0.43254324] [0.56745676 0.21244296 0.43254324] [0.43254324 0.21244296 0.56745676] [0.51372294 0.86617249 0.73267354] [0.48627706 0.13382751 0.73267354] [0.48627706 0.86617249 0.26732646] [0.51372294 0.13382751 0.26732646] [0.73267354 0.51372294 0.86617249] [0.73267354 0.48627706 0.13382751] [0.26732646 0.48627706 0.86617249] [0.26732646 0.51372294 0.13382751] [0.86617249 0.73267354 0.51372294] [0.13382751 0.73267354 0.48627706] [0.86617249 0.26732646 0.48627706] [0.13382751 0.26732646 0.51372294] [0.86617249 0.51372294 0.73267354] [0.13382751 0.48627706 0.73267354] [0.86617249 0.48627706 0.26732646] [0.13382751 0.51372294 0.26732646] [0.51372294 0.73267354 0.86617249] [0.48627706 0.73267354 0.13382751] [0.48627706 0.26732646 0.86617249] [0.51372294 0.26732646 0.13382751] [0.73267354 0.86617249 0.51372294] [0.73267354 0.13382751 0.48627706] [0.26732646 0.86617249 0.48627706] [0.26732646 0.13382751 0.51372294] [0.01372294 0.36617249 0.23267354] [0.98627706 0.63382751 0.23267354] [0.98627706 0.36617249 0.76732646] [0.01372294 0.63382751 0.76732646] [0.23267354 0.01372294 0.36617249] [0.23267354 0.98627706 0.63382751] [0.76732646 0.98627706 0.36617249] [0.76732646 0.01372294 0.63382751] [0.36617249 0.23267354 0.01372294] [0.63382751 0.23267354 0.98627706] [0.36617249 0.76732646 0.98627706] [0.63382751 0.76732646 0.01372294] [0.36617249 0.01372294 0.23267354] [0.63382751 0.98627706 0.23267354] [0.36617249 0.98627706 0.76732646] [0.63382751 0.01372294 0.76732646] [0.01372294 0.23267354 0.36617249] [0.98627706 0.23267354 0.63382751] [0.98627706 0.76732646 0.36617249] [0.01372294 0.76732646 0.63382751] [0.23267354 0.36617249 0.01372294] [0.23267354 0.63382751 0.98627706] [0.76732646 0.36617249 0.98627706] [0.76732646 0.63382751 0.01372294]] cellpar = Cell([[12.463128904488984, -1.593297098312907e-32, 1.7194299781687298e-32], [3.2862729691333474e-33, 12.463128904488984, 1.0118659510768866e-18], [-1.7958152929155102e-32, 1.0118659510771516e-18, 12.463128904488984]]) forces = [[-4.09653131e-31 -4.09653131e-31 -4.09653131e-31] [-4.09653131e-31 -4.09653131e-31 -4.09653131e-31] [-4.98409380e-10 -4.98409380e-10 -4.98409380e-10] [ 4.98409380e-10 4.98409380e-10 -4.98409380e-10] [ 4.98409380e-10 -4.98409380e-10 4.98409380e-10] [-4.98409380e-10 4.98409380e-10 4.98409380e-10] [-4.98409380e-10 -4.98409380e-10 -4.98409380e-10] [ 4.98409380e-10 4.98409380e-10 -4.98409380e-10] [ 4.98409380e-10 -4.98409380e-10 4.98409380e-10] [-4.98409380e-10 4.98409380e-10 4.98409380e-10] [ 7.64330105e-10 7.64330105e-10 -1.62673619e-09] [-7.64330105e-10 -7.64330105e-10 -1.62673619e-09] [-7.64330105e-10 7.64330105e-10 1.62673619e-09] [ 7.64330105e-10 -7.64330105e-10 1.62673619e-09] [-1.62673619e-09 7.64330105e-10 7.64330105e-10] [-1.62673619e-09 -7.64330105e-10 -7.64330105e-10] [ 1.62673619e-09 -7.64330105e-10 7.64330105e-10] [ 1.62673619e-09 7.64330105e-10 -7.64330105e-10] [ 7.64330105e-10 -1.62673619e-09 7.64330105e-10] [-7.64330105e-10 -1.62673619e-09 -7.64330105e-10] [ 7.64330105e-10 1.62673619e-09 -7.64330105e-10] [-7.64330105e-10 1.62673619e-09 7.64330105e-10] [ 7.64330105e-10 7.64330105e-10 -1.62673619e-09] [-7.64330105e-10 -7.64330105e-10 -1.62673619e-09] [-7.64330105e-10 7.64330105e-10 1.62673619e-09] [ 7.64330105e-10 -7.64330105e-10 1.62673619e-09] [-1.62673619e-09 7.64330105e-10 7.64330105e-10] [-1.62673619e-09 -7.64330105e-10 -7.64330105e-10] [ 1.62673619e-09 -7.64330105e-10 7.64330105e-10] [ 1.62673619e-09 7.64330105e-10 -7.64330105e-10] [ 7.64330105e-10 -1.62673619e-09 7.64330105e-10] [-7.64330105e-10 -1.62673619e-09 -7.64330105e-10] [ 7.64330105e-10 1.62673619e-09 -7.64330105e-10] [-7.64330105e-10 1.62673619e-09 7.64330105e-10] [-8.34679847e-10 4.80646357e-09 -5.15039415e-10] [ 8.34679847e-10 -4.80646357e-09 -5.15039415e-10] [ 8.34679847e-10 4.80646357e-09 5.15039415e-10] [-8.34679847e-10 -4.80646357e-09 5.15039415e-10] [-5.15039415e-10 -8.34679847e-10 4.80646357e-09] [-5.15039415e-10 8.34679847e-10 -4.80646357e-09] [ 5.15039415e-10 8.34679847e-10 4.80646357e-09] [ 5.15039415e-10 -8.34679847e-10 -4.80646357e-09] [ 4.80646357e-09 -5.15039415e-10 -8.34679847e-10] [-4.80646357e-09 -5.15039415e-10 8.34679847e-10] [ 4.80646357e-09 5.15039415e-10 8.34679847e-10] [-4.80646357e-09 5.15039415e-10 -8.34679847e-10] [ 4.80646357e-09 -8.34679847e-10 -5.15039415e-10] [-4.80646357e-09 8.34679847e-10 -5.15039415e-10] [ 4.80646357e-09 8.34679847e-10 5.15039415e-10] [-4.80646357e-09 -8.34679847e-10 5.15039415e-10] [-8.34679847e-10 -5.15039415e-10 4.80646357e-09] [ 8.34679847e-10 -5.15039415e-10 -4.80646357e-09] [ 8.34679847e-10 5.15039415e-10 4.80646357e-09] [-8.34679847e-10 5.15039415e-10 -4.80646357e-09] [-5.15039415e-10 4.80646357e-09 -8.34679847e-10] [-5.15039415e-10 -4.80646357e-09 8.34679847e-10] [ 5.15039415e-10 4.80646357e-09 8.34679847e-10] [ 5.15039415e-10 -4.80646357e-09 -8.34679847e-10] [-8.34679847e-10 4.80646357e-09 -5.15039415e-10] [ 8.34679847e-10 -4.80646357e-09 -5.15039415e-10] [ 8.34679847e-10 4.80646357e-09 5.15039415e-10] [-8.34679847e-10 -4.80646357e-09 5.15039415e-10] [-5.15039415e-10 -8.34679847e-10 4.80646357e-09] [-5.15039415e-10 8.34679847e-10 -4.80646357e-09] [ 5.15039415e-10 8.34679847e-10 4.80646357e-09] [ 5.15039415e-10 -8.34679847e-10 -4.80646357e-09] [ 4.80646357e-09 -5.15039415e-10 -8.34679847e-10] [-4.80646357e-09 -5.15039415e-10 8.34679847e-10] [ 4.80646357e-09 5.15039415e-10 8.34679847e-10] [-4.80646357e-09 5.15039415e-10 -8.34679847e-10] [ 4.80646357e-09 -8.34679847e-10 -5.15039415e-10] [-4.80646357e-09 8.34679847e-10 -5.15039415e-10] [ 4.80646357e-09 8.34679847e-10 5.15039415e-10] [-4.80646357e-09 -8.34679847e-10 5.15039415e-10] [-8.34679847e-10 -5.15039415e-10 4.80646357e-09] [ 8.34679847e-10 -5.15039415e-10 -4.80646357e-09] [ 8.34679847e-10 5.15039415e-10 4.80646357e-09] [-8.34679847e-10 5.15039415e-10 -4.80646357e-09] [-5.15039415e-10 4.80646357e-09 -8.34679847e-10] [-5.15039415e-10 -4.80646357e-09 8.34679847e-10] [ 5.15039415e-10 4.80646357e-09 8.34679847e-10] [ 5.15039415e-10 -4.80646357e-09 -8.34679847e-10]] stress = [ 6.45817448e-12 6.45817448e-12 6.45817448e-12 -3.81690359e-29 4.23218861e-34 9.25391026e-52] energy per atom = -4.513086898033866 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0