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: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_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 16:24:17 -369.114264 0.256799 BFGS: 1 16:24:17 -369.170867 0.203697 BFGS: 2 16:24:17 -369.296426 0.205889 BFGS: 3 16:24:17 -369.347990 0.231977 BFGS: 4 16:24:17 -369.513820 0.328165 BFGS: 5 16:24:17 -369.622887 0.337906 BFGS: 6 16:24:17 -369.738301 0.238157 BFGS: 7 16:24:17 -369.776758 0.200078 BFGS: 8 16:24:17 -369.823933 0.201083 BFGS: 9 16:24:18 -369.861214 0.201098 BFGS: 10 16:24:18 -369.878112 0.199767 BFGS: 11 16:24:18 -369.886031 0.197370 BFGS: 12 16:24:18 -369.892229 0.193435 BFGS: 13 16:24:18 -369.898656 0.187153 BFGS: 14 16:24:18 -369.908004 0.175717 BFGS: 15 16:24:19 -369.923671 0.218012 BFGS: 16 16:24:19 -369.940110 0.245732 BFGS: 17 16:24:19 -369.957641 0.249063 BFGS: 18 16:24:19 -369.975361 0.234433 BFGS: 19 16:24:19 -369.992086 0.204867 BFGS: 20 16:24:19 -370.006506 0.161801 BFGS: 21 16:24:19 -370.017227 0.105257 BFGS: 22 16:24:19 -370.022628 0.031862 BFGS: 23 16:24:20 -370.022960 0.009148 BFGS: 24 16:24:20 -370.023016 0.003451 BFGS: 25 16:24:20 -370.023031 0.000872 BFGS: 26 16:24:21 -370.023031 0.000481 BFGS: 27 16:24:21 -370.023032 0.000245 BFGS: 28 16:24:22 -370.023032 0.000109 BFGS: 29 16:24:22 -370.023032 0.000046 BFGS: 30 16:24:22 -370.023032 0.000012 BFGS: 31 16:24:23 -370.023032 0.000003 BFGS: 32 16:24:23 -370.023032 0.000000 BFGS: 33 16:24:23 -370.023032 0.000000 BFGS: 34 16:24:23 -370.023032 0.000000 Minimization converged after 34 steps. Maximum force component: 2.5174842193526063e-09 eV/Angstrom Maximum stress component: 2.2217504158727334e-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 = [[5.15964144e-34 5.13581319e-34 5.13581319e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08192365e-01 1.08192365e-01 1.08192365e-01] [8.91807635e-01 8.91807635e-01 1.08192365e-01] [8.91807635e-01 1.08192365e-01 8.91807635e-01] [1.08192365e-01 8.91807635e-01 8.91807635e-01] [6.08192365e-01 6.08192365e-01 6.08192365e-01] [3.91807635e-01 3.91807635e-01 6.08192365e-01] [3.91807635e-01 6.08192365e-01 3.91807635e-01] [6.08192365e-01 3.91807635e-01 3.91807635e-01] [6.76692264e-02 6.76692264e-02 2.89349165e-01] [9.32330774e-01 9.32330774e-01 2.89349165e-01] [9.32330774e-01 6.76692264e-02 7.10650835e-01] [6.76692264e-02 9.32330774e-01 7.10650835e-01] [2.89349165e-01 6.76692264e-02 6.76692264e-02] [2.89349165e-01 9.32330774e-01 9.32330774e-01] [7.10650835e-01 9.32330774e-01 6.76692264e-02] [7.10650835e-01 6.76692264e-02 9.32330774e-01] [6.76692264e-02 2.89349165e-01 6.76692264e-02] [9.32330774e-01 2.89349165e-01 9.32330774e-01] [6.76692264e-02 7.10650835e-01 9.32330774e-01] [9.32330774e-01 7.10650835e-01 6.76692264e-02] [5.67669226e-01 5.67669226e-01 7.89349165e-01] [4.32330774e-01 4.32330774e-01 7.89349165e-01] [4.32330774e-01 5.67669226e-01 2.10650835e-01] [5.67669226e-01 4.32330774e-01 2.10650835e-01] [7.89349165e-01 5.67669226e-01 5.67669226e-01] [7.89349165e-01 4.32330774e-01 4.32330774e-01] [2.10650835e-01 4.32330774e-01 5.67669226e-01] [2.10650835e-01 5.67669226e-01 4.32330774e-01] [5.67669226e-01 7.89349165e-01 5.67669226e-01] [4.32330774e-01 7.89349165e-01 4.32330774e-01] [5.67669226e-01 2.10650835e-01 4.32330774e-01] [4.32330774e-01 2.10650835e-01 5.67669226e-01] [5.13415257e-01 8.67476740e-01 7.33165803e-01] [4.86584743e-01 1.32523260e-01 7.33165803e-01] [4.86584743e-01 8.67476740e-01 2.66834197e-01] [5.13415257e-01 1.32523260e-01 2.66834197e-01] [7.33165803e-01 5.13415257e-01 8.67476740e-01] [7.33165803e-01 4.86584743e-01 1.32523260e-01] [2.66834197e-01 4.86584743e-01 8.67476740e-01] [2.66834197e-01 5.13415257e-01 1.32523260e-01] [8.67476740e-01 7.33165803e-01 5.13415257e-01] [1.32523260e-01 7.33165803e-01 4.86584743e-01] [8.67476740e-01 2.66834197e-01 4.86584743e-01] [1.32523260e-01 2.66834197e-01 5.13415257e-01] [8.67476740e-01 5.13415257e-01 7.33165803e-01] [1.32523260e-01 4.86584743e-01 7.33165803e-01] [8.67476740e-01 4.86584743e-01 2.66834197e-01] [1.32523260e-01 5.13415257e-01 2.66834197e-01] [5.13415257e-01 7.33165803e-01 8.67476740e-01] [4.86584743e-01 7.33165803e-01 1.32523260e-01] [4.86584743e-01 2.66834197e-01 8.67476740e-01] [5.13415257e-01 2.66834197e-01 1.32523260e-01] [7.33165803e-01 8.67476740e-01 5.13415257e-01] [7.33165803e-01 1.32523260e-01 4.86584743e-01] [2.66834197e-01 8.67476740e-01 4.86584743e-01] [2.66834197e-01 1.32523260e-01 5.13415257e-01] [1.34152568e-02 3.67476740e-01 2.33165803e-01] [9.86584743e-01 6.32523260e-01 2.33165803e-01] [9.86584743e-01 3.67476740e-01 7.66834197e-01] [1.34152568e-02 6.32523260e-01 7.66834197e-01] [2.33165803e-01 1.34152568e-02 3.67476740e-01] [2.33165803e-01 9.86584743e-01 6.32523260e-01] [7.66834197e-01 9.86584743e-01 3.67476740e-01] [7.66834197e-01 1.34152568e-02 6.32523260e-01] [3.67476740e-01 2.33165803e-01 1.34152568e-02] [6.32523260e-01 2.33165803e-01 9.86584743e-01] [3.67476740e-01 7.66834197e-01 9.86584743e-01] [6.32523260e-01 7.66834197e-01 1.34152568e-02] [3.67476740e-01 1.34152568e-02 2.33165803e-01] [6.32523260e-01 9.86584743e-01 2.33165803e-01] [3.67476740e-01 9.86584743e-01 7.66834197e-01] [6.32523260e-01 1.34152568e-02 7.66834197e-01] [1.34152568e-02 2.33165803e-01 3.67476740e-01] [9.86584743e-01 2.33165803e-01 6.32523260e-01] [9.86584743e-01 7.66834197e-01 3.67476740e-01] [1.34152568e-02 7.66834197e-01 6.32523260e-01] [2.33165803e-01 3.67476740e-01 1.34152568e-02] [2.33165803e-01 6.32523260e-01 9.86584743e-01] [7.66834197e-01 3.67476740e-01 9.86584743e-01] [7.66834197e-01 6.32523260e-01 1.34152568e-02]] cellpar = Cell([[12.386058523641758, -1.947575446365347e-32, -6.550983857624971e-33], [-2.0017507044718347e-32, 12.386058523641758, -1.0890530386442141e-19], [7.081174048144309e-33, -1.0890530386425576e-19, 12.386058523641758]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.48410455e-09 -2.48410455e-09 -2.48410455e-09] [ 2.48410455e-09 2.48410455e-09 -2.48410455e-09] [ 2.48410455e-09 -2.48410455e-09 2.48410455e-09] [-2.48410455e-09 2.48410455e-09 2.48410455e-09] [-2.48410455e-09 -2.48410455e-09 -2.48410455e-09] [ 2.48410455e-09 2.48410455e-09 -2.48410455e-09] [ 2.48410455e-09 -2.48410455e-09 2.48410455e-09] [-2.48410455e-09 2.48410455e-09 2.48410455e-09] [-1.64896975e-09 -1.64896975e-09 8.70499183e-10] [ 1.64896975e-09 1.64896975e-09 8.70499183e-10] [ 1.64896975e-09 -1.64896975e-09 -8.70499183e-10] [-1.64896975e-09 1.64896975e-09 -8.70499183e-10] [ 8.70499183e-10 -1.64896975e-09 -1.64896975e-09] [ 8.70499183e-10 1.64896975e-09 1.64896975e-09] [-8.70499183e-10 1.64896975e-09 -1.64896975e-09] [-8.70499183e-10 -1.64896975e-09 1.64896975e-09] [-1.64896975e-09 8.70499183e-10 -1.64896975e-09] [ 1.64896975e-09 8.70499183e-10 1.64896975e-09] [-1.64896975e-09 -8.70499183e-10 1.64896975e-09] [ 1.64896975e-09 -8.70499183e-10 -1.64896975e-09] [-1.64896975e-09 -1.64896975e-09 8.70499183e-10] [ 1.64896975e-09 1.64896975e-09 8.70499183e-10] [ 1.64896975e-09 -1.64896975e-09 -8.70499183e-10] [-1.64896975e-09 1.64896975e-09 -8.70499183e-10] [ 8.70499183e-10 -1.64896975e-09 -1.64896975e-09] [ 8.70499183e-10 1.64896975e-09 1.64896975e-09] [-8.70499183e-10 1.64896975e-09 -1.64896975e-09] [-8.70499183e-10 -1.64896975e-09 1.64896975e-09] [-1.64896975e-09 8.70499183e-10 -1.64896975e-09] [ 1.64896975e-09 8.70499183e-10 1.64896975e-09] [-1.64896975e-09 -8.70499183e-10 1.64896975e-09] [ 1.64896975e-09 -8.70499183e-10 -1.64896975e-09] [-3.14943239e-10 -7.66923095e-10 2.51748422e-09] [ 3.14943239e-10 7.66923095e-10 2.51748422e-09] [ 3.14943239e-10 -7.66923095e-10 -2.51748422e-09] [-3.14943239e-10 7.66923095e-10 -2.51748422e-09] [ 2.51748422e-09 -3.14943239e-10 -7.66923095e-10] [ 2.51748422e-09 3.14943239e-10 7.66923095e-10] [-2.51748422e-09 3.14943239e-10 -7.66923095e-10] [-2.51748422e-09 -3.14943239e-10 7.66923095e-10] [-7.66923095e-10 2.51748422e-09 -3.14943239e-10] [ 7.66923095e-10 2.51748422e-09 3.14943239e-10] [-7.66923095e-10 -2.51748422e-09 3.14943239e-10] [ 7.66923095e-10 -2.51748422e-09 -3.14943239e-10] [-7.66923095e-10 -3.14943239e-10 2.51748422e-09] [ 7.66923095e-10 3.14943239e-10 2.51748422e-09] [-7.66923095e-10 3.14943239e-10 -2.51748422e-09] [ 7.66923095e-10 -3.14943239e-10 -2.51748422e-09] [-3.14943239e-10 2.51748422e-09 -7.66923095e-10] [ 3.14943239e-10 2.51748422e-09 7.66923095e-10] [ 3.14943239e-10 -2.51748422e-09 -7.66923095e-10] [-3.14943239e-10 -2.51748422e-09 7.66923095e-10] [ 2.51748422e-09 -7.66923095e-10 -3.14943239e-10] [ 2.51748422e-09 7.66923095e-10 3.14943239e-10] [-2.51748422e-09 -7.66923095e-10 3.14943239e-10] [-2.51748422e-09 7.66923095e-10 -3.14943239e-10] [-3.14943239e-10 -7.66923095e-10 2.51748422e-09] [ 3.14943239e-10 7.66923095e-10 2.51748422e-09] [ 3.14943239e-10 -7.66923095e-10 -2.51748422e-09] [-3.14943239e-10 7.66923095e-10 -2.51748422e-09] [ 2.51748422e-09 -3.14943239e-10 -7.66923095e-10] [ 2.51748422e-09 3.14943239e-10 7.66923095e-10] [-2.51748422e-09 3.14943239e-10 -7.66923095e-10] [-2.51748422e-09 -3.14943239e-10 7.66923095e-10] [-7.66923095e-10 2.51748422e-09 -3.14943239e-10] [ 7.66923095e-10 2.51748422e-09 3.14943239e-10] [-7.66923095e-10 -2.51748422e-09 3.14943239e-10] [ 7.66923095e-10 -2.51748422e-09 -3.14943239e-10] [-7.66923095e-10 -3.14943239e-10 2.51748422e-09] [ 7.66923095e-10 3.14943239e-10 2.51748422e-09] [-7.66923095e-10 3.14943239e-10 -2.51748422e-09] [ 7.66923095e-10 -3.14943239e-10 -2.51748422e-09] [-3.14943239e-10 2.51748422e-09 -7.66923095e-10] [ 3.14943239e-10 2.51748422e-09 7.66923095e-10] [ 3.14943239e-10 -2.51748422e-09 -7.66923095e-10] [-3.14943239e-10 -2.51748422e-09 7.66923095e-10] [ 2.51748422e-09 -7.66923095e-10 -3.14943239e-10] [ 2.51748422e-09 7.66923095e-10 3.14943239e-10] [-2.51748422e-09 -7.66923095e-10 3.14943239e-10] [-2.51748422e-09 7.66923095e-10 -3.14943239e-10]] stress = [ 2.22175042e-11 2.22175042e-11 2.22175042e-11 1.43078677e-28 -1.07125519e-34 -7.20035393e-52] energy per atom = -4.512475997388061 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0