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_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_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 16:31:15 -369.114358 0.256534 BFGS: 1 16:31:15 -369.170901 0.203702 BFGS: 2 16:31:15 -369.296851 0.206219 BFGS: 3 16:31:15 -369.348371 0.232124 BFGS: 4 16:31:15 -369.513937 0.327227 BFGS: 5 16:31:15 -369.622550 0.338175 BFGS: 6 16:31:15 -369.738380 0.238654 BFGS: 7 16:31:15 -369.776878 0.199986 BFGS: 8 16:31:16 -369.824208 0.201033 BFGS: 9 16:31:16 -369.861113 0.201079 BFGS: 10 16:31:17 -369.877986 0.199775 BFGS: 11 16:31:17 -369.886013 0.197383 BFGS: 12 16:31:17 -369.892290 0.193435 BFGS: 13 16:31:17 -369.898665 0.187213 BFGS: 14 16:31:17 -369.907878 0.175939 BFGS: 15 16:31:17 -369.923524 0.214370 BFGS: 16 16:31:17 -369.939951 0.242028 BFGS: 17 16:31:17 -369.957494 0.245517 BFGS: 18 16:31:17 -369.975237 0.231212 BFGS: 19 16:31:17 -369.991988 0.202130 BFGS: 20 16:31:17 -370.006435 0.159724 BFGS: 21 16:31:17 -370.017187 0.104065 BFGS: 22 16:31:17 -370.022634 0.031926 BFGS: 23 16:31:18 -370.022982 0.008903 BFGS: 24 16:31:18 -370.023037 0.003359 BFGS: 25 16:31:18 -370.023052 0.000780 BFGS: 26 16:31:18 -370.023052 0.000408 BFGS: 27 16:31:18 -370.023053 0.000240 BFGS: 28 16:31:18 -370.023053 0.000103 BFGS: 29 16:31:19 -370.023053 0.000045 BFGS: 30 16:31:19 -370.023053 0.000012 BFGS: 31 16:31:20 -370.023053 0.000003 BFGS: 32 16:31:20 -370.023053 0.000000 BFGS: 33 16:31:21 -370.023053 0.000000 BFGS: 34 16:31:21 -370.023053 0.000000 Minimization converged after 34 steps. Maximum force component: 2.598815138782353e-09 eV/Angstrom Maximum stress component: 2.2947881615061874e-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 = [[2.56561577e-33 2.56790659e-33 2.56790659e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08191433e-01 1.08191433e-01 1.08191433e-01] [8.91808567e-01 8.91808567e-01 1.08191433e-01] [8.91808567e-01 1.08191433e-01 8.91808567e-01] [1.08191433e-01 8.91808567e-01 8.91808567e-01] [6.08191433e-01 6.08191433e-01 6.08191433e-01] [3.91808567e-01 3.91808567e-01 6.08191433e-01] [3.91808567e-01 6.08191433e-01 3.91808567e-01] [6.08191433e-01 3.91808567e-01 3.91808567e-01] [6.76692833e-02 6.76692833e-02 2.89349149e-01] [9.32330717e-01 9.32330717e-01 2.89349149e-01] [9.32330717e-01 6.76692833e-02 7.10650851e-01] [6.76692833e-02 9.32330717e-01 7.10650851e-01] [2.89349149e-01 6.76692833e-02 6.76692833e-02] [2.89349149e-01 9.32330717e-01 9.32330717e-01] [7.10650851e-01 9.32330717e-01 6.76692833e-02] [7.10650851e-01 6.76692833e-02 9.32330717e-01] [6.76692833e-02 2.89349149e-01 6.76692833e-02] [9.32330717e-01 2.89349149e-01 9.32330717e-01] [6.76692833e-02 7.10650851e-01 9.32330717e-01] [9.32330717e-01 7.10650851e-01 6.76692833e-02] [5.67669283e-01 5.67669283e-01 7.89349149e-01] [4.32330717e-01 4.32330717e-01 7.89349149e-01] [4.32330717e-01 5.67669283e-01 2.10650851e-01] [5.67669283e-01 4.32330717e-01 2.10650851e-01] [7.89349149e-01 5.67669283e-01 5.67669283e-01] [7.89349149e-01 4.32330717e-01 4.32330717e-01] [2.10650851e-01 4.32330717e-01 5.67669283e-01] [2.10650851e-01 5.67669283e-01 4.32330717e-01] [5.67669283e-01 7.89349149e-01 5.67669283e-01] [4.32330717e-01 7.89349149e-01 4.32330717e-01] [5.67669283e-01 2.10650851e-01 4.32330717e-01] [4.32330717e-01 2.10650851e-01 5.67669283e-01] [5.13415330e-01 8.67476930e-01 7.33165757e-01] [4.86584670e-01 1.32523070e-01 7.33165757e-01] [4.86584670e-01 8.67476930e-01 2.66834243e-01] [5.13415330e-01 1.32523070e-01 2.66834243e-01] [7.33165757e-01 5.13415330e-01 8.67476930e-01] [7.33165757e-01 4.86584670e-01 1.32523070e-01] [2.66834243e-01 4.86584670e-01 8.67476930e-01] [2.66834243e-01 5.13415330e-01 1.32523070e-01] [8.67476930e-01 7.33165757e-01 5.13415330e-01] [1.32523070e-01 7.33165757e-01 4.86584670e-01] [8.67476930e-01 2.66834243e-01 4.86584670e-01] [1.32523070e-01 2.66834243e-01 5.13415330e-01] [8.67476930e-01 5.13415330e-01 7.33165757e-01] [1.32523070e-01 4.86584670e-01 7.33165757e-01] [8.67476930e-01 4.86584670e-01 2.66834243e-01] [1.32523070e-01 5.13415330e-01 2.66834243e-01] [5.13415330e-01 7.33165757e-01 8.67476930e-01] [4.86584670e-01 7.33165757e-01 1.32523070e-01] [4.86584670e-01 2.66834243e-01 8.67476930e-01] [5.13415330e-01 2.66834243e-01 1.32523070e-01] [7.33165757e-01 8.67476930e-01 5.13415330e-01] [7.33165757e-01 1.32523070e-01 4.86584670e-01] [2.66834243e-01 8.67476930e-01 4.86584670e-01] [2.66834243e-01 1.32523070e-01 5.13415330e-01] [1.34153302e-02 3.67476930e-01 2.33165757e-01] [9.86584670e-01 6.32523070e-01 2.33165757e-01] [9.86584670e-01 3.67476930e-01 7.66834243e-01] [1.34153302e-02 6.32523070e-01 7.66834243e-01] [2.33165757e-01 1.34153302e-02 3.67476930e-01] [2.33165757e-01 9.86584670e-01 6.32523070e-01] [7.66834243e-01 9.86584670e-01 3.67476930e-01] [7.66834243e-01 1.34153302e-02 6.32523070e-01] [3.67476930e-01 2.33165757e-01 1.34153302e-02] [6.32523070e-01 2.33165757e-01 9.86584670e-01] [3.67476930e-01 7.66834243e-01 9.86584670e-01] [6.32523070e-01 7.66834243e-01 1.34153302e-02] [3.67476930e-01 1.34153302e-02 2.33165757e-01] [6.32523070e-01 9.86584670e-01 2.33165757e-01] [3.67476930e-01 9.86584670e-01 7.66834243e-01] [6.32523070e-01 1.34153302e-02 7.66834243e-01] [1.34153302e-02 2.33165757e-01 3.67476930e-01] [9.86584670e-01 2.33165757e-01 6.32523070e-01] [9.86584670e-01 7.66834243e-01 3.67476930e-01] [1.34153302e-02 7.66834243e-01 6.32523070e-01] [2.33165757e-01 3.67476930e-01 1.34153302e-02] [2.33165757e-01 6.32523070e-01 9.86584670e-01] [7.66834243e-01 3.67476930e-01 9.86584670e-01] [7.66834243e-01 6.32523070e-01 1.34153302e-02]] cellpar = Cell([[12.386060362797643, 1.5483989755722557e-32, 6.45394849933003e-33], [-1.056064855357434e-31, 12.386060362797643, 3.537445082662361e-18], [1.6716922701122791e-32, 3.537445082662544e-18, 12.386060362797643]]) forces = [[ 1.01779987e-31 1.01779987e-31 1.01779987e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.32859558e-09 -2.32859558e-09 -2.32859558e-09] [ 2.32859558e-09 2.32859558e-09 -2.32859558e-09] [ 2.32859558e-09 -2.32859558e-09 2.32859558e-09] [-2.32859558e-09 2.32859558e-09 2.32859558e-09] [-2.32859558e-09 -2.32859558e-09 -2.32859558e-09] [ 2.32859558e-09 2.32859558e-09 -2.32859558e-09] [ 2.32859558e-09 -2.32859558e-09 2.32859558e-09] [-2.32859558e-09 2.32859558e-09 2.32859558e-09] [-1.29632632e-09 -1.29632632e-09 6.74004358e-10] [ 1.29632632e-09 1.29632632e-09 6.74004358e-10] [ 1.29632632e-09 -1.29632632e-09 -6.74004358e-10] [-1.29632632e-09 1.29632632e-09 -6.74004358e-10] [ 6.74004358e-10 -1.29632632e-09 -1.29632632e-09] [ 6.74004358e-10 1.29632632e-09 1.29632632e-09] [-6.74004358e-10 1.29632632e-09 -1.29632632e-09] [-6.74004358e-10 -1.29632632e-09 1.29632632e-09] [-1.29632632e-09 6.74004358e-10 -1.29632632e-09] [ 1.29632632e-09 6.74004358e-10 1.29632632e-09] [-1.29632632e-09 -6.74004358e-10 1.29632632e-09] [ 1.29632632e-09 -6.74004358e-10 -1.29632632e-09] [-1.29632632e-09 -1.29632632e-09 6.74004358e-10] [ 1.29632632e-09 1.29632632e-09 6.74004358e-10] [ 1.29632632e-09 -1.29632632e-09 -6.74004358e-10] [-1.29632632e-09 1.29632632e-09 -6.74004358e-10] [ 6.74004358e-10 -1.29632632e-09 -1.29632632e-09] [ 6.74004358e-10 1.29632632e-09 1.29632632e-09] [-6.74004358e-10 1.29632632e-09 -1.29632632e-09] [-6.74004358e-10 -1.29632632e-09 1.29632632e-09] [-1.29632632e-09 6.74004358e-10 -1.29632632e-09] [ 1.29632632e-09 6.74004358e-10 1.29632632e-09] [-1.29632632e-09 -6.74004358e-10 1.29632632e-09] [ 1.29632632e-09 -6.74004358e-10 -1.29632632e-09] [-3.30148173e-10 -8.28525429e-10 2.59881514e-09] [ 3.30148173e-10 8.28525429e-10 2.59881514e-09] [ 3.30148173e-10 -8.28525429e-10 -2.59881514e-09] [-3.30148173e-10 8.28525429e-10 -2.59881514e-09] [ 2.59881514e-09 -3.30148173e-10 -8.28525429e-10] [ 2.59881514e-09 3.30148173e-10 8.28525429e-10] [-2.59881514e-09 3.30148173e-10 -8.28525429e-10] [-2.59881514e-09 -3.30148173e-10 8.28525429e-10] [-8.28525429e-10 2.59881514e-09 -3.30148173e-10] [ 8.28525429e-10 2.59881514e-09 3.30148173e-10] [-8.28525429e-10 -2.59881514e-09 3.30148173e-10] [ 8.28525429e-10 -2.59881514e-09 -3.30148173e-10] [-8.28525429e-10 -3.30148173e-10 2.59881514e-09] [ 8.28525429e-10 3.30148173e-10 2.59881514e-09] [-8.28525429e-10 3.30148173e-10 -2.59881514e-09] [ 8.28525429e-10 -3.30148173e-10 -2.59881514e-09] [-3.30148173e-10 2.59881514e-09 -8.28525429e-10] [ 3.30148173e-10 2.59881514e-09 8.28525429e-10] [ 3.30148173e-10 -2.59881514e-09 -8.28525429e-10] [-3.30148173e-10 -2.59881514e-09 8.28525429e-10] [ 2.59881514e-09 -8.28525429e-10 -3.30148173e-10] [ 2.59881514e-09 8.28525429e-10 3.30148173e-10] [-2.59881514e-09 -8.28525429e-10 3.30148173e-10] [-2.59881514e-09 8.28525429e-10 -3.30148173e-10] [-3.30148173e-10 -8.28525429e-10 2.59881514e-09] [ 3.30148173e-10 8.28525429e-10 2.59881514e-09] [ 3.30148173e-10 -8.28525429e-10 -2.59881514e-09] [-3.30148173e-10 8.28525429e-10 -2.59881514e-09] [ 2.59881514e-09 -3.30148173e-10 -8.28525429e-10] [ 2.59881514e-09 3.30148173e-10 8.28525429e-10] [-2.59881514e-09 3.30148173e-10 -8.28525429e-10] [-2.59881514e-09 -3.30148173e-10 8.28525429e-10] [-8.28525429e-10 2.59881514e-09 -3.30148173e-10] [ 8.28525429e-10 2.59881514e-09 3.30148173e-10] [-8.28525429e-10 -2.59881514e-09 3.30148173e-10] [ 8.28525429e-10 -2.59881514e-09 -3.30148173e-10] [-8.28525429e-10 -3.30148173e-10 2.59881514e-09] [ 8.28525429e-10 3.30148173e-10 2.59881514e-09] [-8.28525429e-10 3.30148173e-10 -2.59881514e-09] [ 8.28525429e-10 -3.30148173e-10 -2.59881514e-09] [-3.30148173e-10 2.59881514e-09 -8.28525429e-10] [ 3.30148173e-10 2.59881514e-09 8.28525429e-10] [ 3.30148173e-10 -2.59881514e-09 -8.28525429e-10] [-3.30148173e-10 -2.59881514e-09 8.28525429e-10] [ 2.59881514e-09 -8.28525429e-10 -3.30148173e-10] [ 2.59881514e-09 8.28525429e-10 3.30148173e-10] [-2.59881514e-09 -8.28525429e-10 3.30148173e-10] [-2.59881514e-09 8.28525429e-10 -3.30148173e-10]] stress = [ 2.29478816e-11 2.29478816e-11 2.29478816e-11 -3.80179529e-27 -3.74939207e-34 2.66368312e-50] energy per atom = -4.5124762526628714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0