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_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 16:19:23 -371.197484 0.819942 BFGS: 1 16:19:23 -371.575347 0.435900 BFGS: 2 16:19:23 -371.794061 0.271580 BFGS: 3 16:19:23 -371.848743 0.221177 BFGS: 4 16:19:23 -371.975247 0.184431 BFGS: 5 16:19:23 -372.000627 0.137305 BFGS: 6 16:19:23 -372.037450 0.128607 BFGS: 7 16:19:23 -372.068429 0.131966 BFGS: 8 16:19:24 -372.102461 0.263802 BFGS: 9 16:19:24 -372.135761 0.329711 BFGS: 10 16:19:24 -372.175472 0.310632 BFGS: 11 16:19:24 -372.209114 0.188668 BFGS: 12 16:19:24 -372.224634 0.056685 BFGS: 13 16:19:24 -372.227175 0.029541 BFGS: 14 16:19:24 -372.227422 0.028376 BFGS: 15 16:19:24 -372.227502 0.027978 BFGS: 16 16:19:24 -372.227600 0.027447 BFGS: 17 16:19:24 -372.227758 0.026321 BFGS: 18 16:19:24 -372.228065 0.023589 BFGS: 19 16:19:24 -372.228599 0.021529 BFGS: 20 16:19:24 -372.229309 0.024910 BFGS: 21 16:19:24 -372.229864 0.017717 BFGS: 22 16:19:24 -372.230070 0.008123 BFGS: 23 16:19:24 -372.230105 0.003046 BFGS: 24 16:19:24 -372.230109 0.000846 BFGS: 25 16:19:24 -372.230110 0.000197 BFGS: 26 16:19:24 -372.230110 0.000028 BFGS: 27 16:19:24 -372.230110 0.000004 BFGS: 28 16:19:24 -372.230110 0.000001 BFGS: 29 16:19:24 -372.230110 0.000000 BFGS: 30 16:19:24 -372.230110 0.000000 BFGS: 31 16:19:24 -372.230110 0.000000 BFGS: 32 16:19:24 -372.230110 0.000000 Minimization converged after 32 steps. Maximum force component: 2.940295520514198e-09 eV/Angstrom Maximum stress component: 6.652929312368642e-11 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 = [[5.14108663e-34 5.13581319e-34 5.13581319e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.07520539e-01 1.07520539e-01 1.07520539e-01] [8.92479461e-01 8.92479461e-01 1.07520539e-01] [8.92479461e-01 1.07520539e-01 8.92479461e-01] [1.07520539e-01 8.92479461e-01 8.92479461e-01] [6.07520539e-01 6.07520539e-01 6.07520539e-01] [3.92479461e-01 3.92479461e-01 6.07520539e-01] [3.92479461e-01 6.07520539e-01 3.92479461e-01] [6.07520539e-01 3.92479461e-01 3.92479461e-01] [6.73352290e-02 6.73352290e-02 2.87600327e-01] [9.32664771e-01 9.32664771e-01 2.87600327e-01] [9.32664771e-01 6.73352290e-02 7.12399673e-01] [6.73352290e-02 9.32664771e-01 7.12399673e-01] [2.87600327e-01 6.73352290e-02 6.73352290e-02] [2.87600327e-01 9.32664771e-01 9.32664771e-01] [7.12399673e-01 9.32664771e-01 6.73352290e-02] [7.12399673e-01 6.73352290e-02 9.32664771e-01] [6.73352290e-02 2.87600327e-01 6.73352290e-02] [9.32664771e-01 2.87600327e-01 9.32664771e-01] [6.73352290e-02 7.12399673e-01 9.32664771e-01] [9.32664771e-01 7.12399673e-01 6.73352290e-02] [5.67335229e-01 5.67335229e-01 7.87600327e-01] [4.32664771e-01 4.32664771e-01 7.87600327e-01] [4.32664771e-01 5.67335229e-01 2.12399673e-01] [5.67335229e-01 4.32664771e-01 2.12399673e-01] [7.87600327e-01 5.67335229e-01 5.67335229e-01] [7.87600327e-01 4.32664771e-01 4.32664771e-01] [2.12399673e-01 4.32664771e-01 5.67335229e-01] [2.12399673e-01 5.67335229e-01 4.32664771e-01] [5.67335229e-01 7.87600327e-01 5.67335229e-01] [4.32664771e-01 7.87600327e-01 4.32664771e-01] [5.67335229e-01 2.12399673e-01 4.32664771e-01] [4.32664771e-01 2.12399673e-01 5.67335229e-01] [5.15406252e-01 8.65886781e-01 7.33047479e-01] [4.84593748e-01 1.34113219e-01 7.33047479e-01] [4.84593748e-01 8.65886781e-01 2.66952521e-01] [5.15406252e-01 1.34113219e-01 2.66952521e-01] [7.33047479e-01 5.15406252e-01 8.65886781e-01] [7.33047479e-01 4.84593748e-01 1.34113219e-01] [2.66952521e-01 4.84593748e-01 8.65886781e-01] [2.66952521e-01 5.15406252e-01 1.34113219e-01] [8.65886781e-01 7.33047479e-01 5.15406252e-01] [1.34113219e-01 7.33047479e-01 4.84593748e-01] [8.65886781e-01 2.66952521e-01 4.84593748e-01] [1.34113219e-01 2.66952521e-01 5.15406252e-01] [8.65886781e-01 5.15406252e-01 7.33047479e-01] [1.34113219e-01 4.84593748e-01 7.33047479e-01] [8.65886781e-01 4.84593748e-01 2.66952521e-01] [1.34113219e-01 5.15406252e-01 2.66952521e-01] [5.15406252e-01 7.33047479e-01 8.65886781e-01] [4.84593748e-01 7.33047479e-01 1.34113219e-01] [4.84593748e-01 2.66952521e-01 8.65886781e-01] [5.15406252e-01 2.66952521e-01 1.34113219e-01] [7.33047479e-01 8.65886781e-01 5.15406252e-01] [7.33047479e-01 1.34113219e-01 4.84593748e-01] [2.66952521e-01 8.65886781e-01 4.84593748e-01] [2.66952521e-01 1.34113219e-01 5.15406252e-01] [1.54062524e-02 3.65886781e-01 2.33047479e-01] [9.84593748e-01 6.34113219e-01 2.33047479e-01] [9.84593748e-01 3.65886781e-01 7.66952521e-01] [1.54062524e-02 6.34113219e-01 7.66952521e-01] [2.33047479e-01 1.54062524e-02 3.65886781e-01] [2.33047479e-01 9.84593748e-01 6.34113219e-01] [7.66952521e-01 9.84593748e-01 3.65886781e-01] [7.66952521e-01 1.54062524e-02 6.34113219e-01] [3.65886781e-01 2.33047479e-01 1.54062524e-02] [6.34113219e-01 2.33047479e-01 9.84593748e-01] [3.65886781e-01 7.66952521e-01 9.84593748e-01] [6.34113219e-01 7.66952521e-01 1.54062524e-02] [3.65886781e-01 1.54062524e-02 2.33047479e-01] [6.34113219e-01 9.84593748e-01 2.33047479e-01] [3.65886781e-01 9.84593748e-01 7.66952521e-01] [6.34113219e-01 1.54062524e-02 7.66952521e-01] [1.54062524e-02 2.33047479e-01 3.65886781e-01] [9.84593748e-01 2.33047479e-01 6.34113219e-01] [9.84593748e-01 7.66952521e-01 3.65886781e-01] [1.54062524e-02 7.66952521e-01 6.34113219e-01] [2.33047479e-01 3.65886781e-01 1.54062524e-02] [2.33047479e-01 6.34113219e-01 9.84593748e-01] [7.66952521e-01 3.65886781e-01 9.84593748e-01] [7.66952521e-01 6.34113219e-01 1.54062524e-02]] cellpar = Cell([[12.48665092144038, 2.573246453436942e-33, 2.7834518917408104e-32], [1.6301572088316224e-32, 12.48665092144038, 1.649594239985152e-18], [2.348531426629675e-32, 1.6495942399853232e-18, 12.48665092144038]]) forces = [[-5.13032852e-32 -5.13032852e-32 -2.56516426e-32] [-1.02606570e-31 -1.02606570e-31 -1.35552126e-50] [ 1.41267577e-09 1.41267577e-09 1.41267577e-09] [-1.41267577e-09 -1.41267577e-09 1.41267577e-09] [-1.41267577e-09 1.41267577e-09 -1.41267577e-09] [ 1.41267577e-09 -1.41267577e-09 -1.41267577e-09] [ 1.41267577e-09 1.41267577e-09 1.41267577e-09] [-1.41267577e-09 -1.41267577e-09 1.41267577e-09] [-1.41267577e-09 1.41267577e-09 -1.41267577e-09] [ 1.41267577e-09 -1.41267577e-09 -1.41267577e-09] [-1.14706465e-09 -1.14706465e-09 1.86866651e-09] [ 1.14706465e-09 1.14706465e-09 1.86866651e-09] [ 1.14706465e-09 -1.14706465e-09 -1.86866651e-09] [-1.14706465e-09 1.14706465e-09 -1.86866651e-09] [ 1.86866651e-09 -1.14706465e-09 -1.14706465e-09] [ 1.86866651e-09 1.14706465e-09 1.14706465e-09] [-1.86866651e-09 1.14706465e-09 -1.14706465e-09] [-1.86866651e-09 -1.14706465e-09 1.14706465e-09] [-1.14706465e-09 1.86866651e-09 -1.14706465e-09] [ 1.14706465e-09 1.86866651e-09 1.14706465e-09] [-1.14706465e-09 -1.86866651e-09 1.14706465e-09] [ 1.14706465e-09 -1.86866651e-09 -1.14706465e-09] [-1.14706465e-09 -1.14706465e-09 1.86866651e-09] [ 1.14706465e-09 1.14706465e-09 1.86866651e-09] [ 1.14706465e-09 -1.14706465e-09 -1.86866651e-09] [-1.14706465e-09 1.14706465e-09 -1.86866651e-09] [ 1.86866651e-09 -1.14706465e-09 -1.14706465e-09] [ 1.86866651e-09 1.14706465e-09 1.14706465e-09] [-1.86866651e-09 1.14706465e-09 -1.14706465e-09] [-1.86866651e-09 -1.14706465e-09 1.14706465e-09] [-1.14706465e-09 1.86866651e-09 -1.14706465e-09] [ 1.14706465e-09 1.86866651e-09 1.14706465e-09] [-1.14706465e-09 -1.86866651e-09 1.14706465e-09] [ 1.14706465e-09 -1.86866651e-09 -1.14706465e-09] [ 8.81106057e-10 -2.94029552e-09 -8.19155077e-10] [-8.81106057e-10 2.94029552e-09 -8.19155077e-10] [-8.81106057e-10 -2.94029552e-09 8.19155077e-10] [ 8.81106057e-10 2.94029552e-09 8.19155077e-10] [-8.19155077e-10 8.81106057e-10 -2.94029552e-09] [-8.19155077e-10 -8.81106057e-10 2.94029552e-09] [ 8.19155077e-10 -8.81106057e-10 -2.94029552e-09] [ 8.19155077e-10 8.81106057e-10 2.94029552e-09] [-2.94029552e-09 -8.19155077e-10 8.81106057e-10] [ 2.94029552e-09 -8.19155077e-10 -8.81106057e-10] [-2.94029552e-09 8.19155077e-10 -8.81106057e-10] [ 2.94029552e-09 8.19155077e-10 8.81106057e-10] [-2.94029552e-09 8.81106057e-10 -8.19155077e-10] [ 2.94029552e-09 -8.81106057e-10 -8.19155077e-10] [-2.94029552e-09 -8.81106057e-10 8.19155077e-10] [ 2.94029552e-09 8.81106057e-10 8.19155077e-10] [ 8.81106057e-10 -8.19155077e-10 -2.94029552e-09] [-8.81106057e-10 -8.19155077e-10 2.94029552e-09] [-8.81106057e-10 8.19155077e-10 -2.94029552e-09] [ 8.81106057e-10 8.19155077e-10 2.94029552e-09] [-8.19155077e-10 -2.94029552e-09 8.81106057e-10] [-8.19155077e-10 2.94029552e-09 -8.81106057e-10] [ 8.19155077e-10 -2.94029552e-09 -8.81106057e-10] [ 8.19155077e-10 2.94029552e-09 8.81106057e-10] [ 8.81106057e-10 -2.94029552e-09 -8.19155077e-10] [-8.81106057e-10 2.94029552e-09 -8.19155077e-10] [-8.81106057e-10 -2.94029552e-09 8.19155077e-10] [ 8.81106057e-10 2.94029552e-09 8.19155077e-10] [-8.19155077e-10 8.81106057e-10 -2.94029552e-09] [-8.19155077e-10 -8.81106057e-10 2.94029552e-09] [ 8.19155077e-10 -8.81106057e-10 -2.94029552e-09] [ 8.19155077e-10 8.81106057e-10 2.94029552e-09] [-2.94029552e-09 -8.19155077e-10 8.81106057e-10] [ 2.94029552e-09 -8.19155077e-10 -8.81106057e-10] [-2.94029552e-09 8.19155077e-10 -8.81106057e-10] [ 2.94029552e-09 8.19155077e-10 8.81106057e-10] [-2.94029552e-09 8.81106057e-10 -8.19155077e-10] [ 2.94029552e-09 -8.81106057e-10 -8.19155077e-10] [-2.94029552e-09 -8.81106057e-10 8.19155077e-10] [ 2.94029552e-09 8.81106057e-10 8.19155077e-10] [ 8.81106057e-10 -8.19155077e-10 -2.94029552e-09] [-8.81106057e-10 -8.19155077e-10 2.94029552e-09] [-8.81106057e-10 8.19155077e-10 -2.94029552e-09] [ 8.81106057e-10 8.19155077e-10 2.94029552e-09] [-8.19155077e-10 -2.94029552e-09 8.81106057e-10] [-8.19155077e-10 2.94029552e-09 -8.81106057e-10] [ 8.19155077e-10 -2.94029552e-09 -8.81106057e-10] [ 8.19155077e-10 2.94029552e-09 8.81106057e-10]] stress = [-6.65292931e-11 -6.65292931e-11 -6.65292931e-11 -8.13206046e-27 -7.09296176e-60 -3.91383818e-60] energy per atom = -4.539391582630451 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0