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 18:16:39 -369.113264 0.4937 BFGS: 1 18:16:39 -369.282037 0.3236 BFGS: 2 18:16:39 -369.473642 0.2550 BFGS: 3 18:16:39 -369.533999 0.2215 BFGS: 4 18:16:39 -369.694543 0.2312 BFGS: 5 18:16:39 -369.752593 0.1863 BFGS: 6 18:16:39 -369.818241 0.2305 BFGS: 7 18:16:39 -369.886406 0.2474 BFGS: 8 18:16:39 -369.967407 0.3289 BFGS: 9 18:16:39 -370.018069 0.3257 BFGS: 10 18:16:40 -370.044001 0.2130 BFGS: 11 18:16:40 -370.054367 0.0866 BFGS: 12 18:16:40 -370.057682 0.0671 BFGS: 13 18:16:40 -370.058504 0.0663 BFGS: 14 18:16:40 -370.058859 0.0655 BFGS: 15 18:16:40 -370.059490 0.0636 BFGS: 16 18:16:40 -370.060895 0.0585 BFGS: 17 18:16:40 -370.063757 0.0639 BFGS: 18 18:16:40 -370.068045 0.0734 BFGS: 19 18:16:40 -370.071661 0.0510 BFGS: 20 18:16:40 -370.072954 0.0173 BFGS: 21 18:16:40 -370.073116 0.0030 BFGS: 22 18:16:40 -370.073125 0.0009 BFGS: 23 18:16:40 -370.073125 0.0005 BFGS: 24 18:16:40 -370.073126 0.0002 BFGS: 25 18:16:40 -370.073126 0.0001 BFGS: 26 18:16:40 -370.073126 0.0000 BFGS: 27 18:16:40 -370.073126 0.0000 BFGS: 28 18:16:40 -370.073126 0.0000 BFGS: 29 18:16:40 -370.073126 0.0000 BFGS: 30 18:16:40 -370.073126 0.0000 Minimization converged after 30 steps. Maximum force component: 4.8064838785849116e-09 eV/Angstrom Maximum stress component: 6.45863097803871e-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 = [[0.00000000e+00 0.00000000e+00 1.17770289e-68] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.07317252e-01 1.07317252e-01 1.07317252e-01] [8.92682748e-01 8.92682748e-01 1.07317252e-01] [8.92682748e-01 1.07317252e-01 8.92682748e-01] [1.07317252e-01 8.92682748e-01 8.92682748e-01] [6.07317252e-01 6.07317252e-01 6.07317252e-01] [3.92682748e-01 3.92682748e-01 6.07317252e-01] [3.92682748e-01 6.07317252e-01 3.92682748e-01] [6.07317252e-01 3.92682748e-01 3.92682748e-01] [6.74567599e-02 6.74567599e-02 2.87557044e-01] [9.32543240e-01 9.32543240e-01 2.87557044e-01] [9.32543240e-01 6.74567599e-02 7.12442956e-01] [6.74567599e-02 9.32543240e-01 7.12442956e-01] [2.87557044e-01 6.74567599e-02 6.74567599e-02] [2.87557044e-01 9.32543240e-01 9.32543240e-01] [7.12442956e-01 9.32543240e-01 6.74567599e-02] [7.12442956e-01 6.74567599e-02 9.32543240e-01] [6.74567599e-02 2.87557044e-01 6.74567599e-02] [9.32543240e-01 2.87557044e-01 9.32543240e-01] [6.74567599e-02 7.12442956e-01 9.32543240e-01] [9.32543240e-01 7.12442956e-01 6.74567599e-02] [5.67456760e-01 5.67456760e-01 7.87557044e-01] [4.32543240e-01 4.32543240e-01 7.87557044e-01] [4.32543240e-01 5.67456760e-01 2.12442956e-01] [5.67456760e-01 4.32543240e-01 2.12442956e-01] [7.87557044e-01 5.67456760e-01 5.67456760e-01] [7.87557044e-01 4.32543240e-01 4.32543240e-01] [2.12442956e-01 4.32543240e-01 5.67456760e-01] [2.12442956e-01 5.67456760e-01 4.32543240e-01] [5.67456760e-01 7.87557044e-01 5.67456760e-01] [4.32543240e-01 7.87557044e-01 4.32543240e-01] [5.67456760e-01 2.12442956e-01 4.32543240e-01] [4.32543240e-01 2.12442956e-01 5.67456760e-01] [5.13722943e-01 8.66172489e-01 7.32673538e-01] [4.86277057e-01 1.33827511e-01 7.32673538e-01] [4.86277057e-01 8.66172489e-01 2.67326462e-01] [5.13722943e-01 1.33827511e-01 2.67326462e-01] [7.32673538e-01 5.13722943e-01 8.66172489e-01] [7.32673538e-01 4.86277057e-01 1.33827511e-01] [2.67326462e-01 4.86277057e-01 8.66172489e-01] [2.67326462e-01 5.13722943e-01 1.33827511e-01] [8.66172489e-01 7.32673538e-01 5.13722943e-01] [1.33827511e-01 7.32673538e-01 4.86277057e-01] [8.66172489e-01 2.67326462e-01 4.86277057e-01] [1.33827511e-01 2.67326462e-01 5.13722943e-01] [8.66172489e-01 5.13722943e-01 7.32673538e-01] [1.33827511e-01 4.86277057e-01 7.32673538e-01] [8.66172489e-01 4.86277057e-01 2.67326462e-01] [1.33827511e-01 5.13722943e-01 2.67326462e-01] [5.13722943e-01 7.32673538e-01 8.66172489e-01] [4.86277057e-01 7.32673538e-01 1.33827511e-01] [4.86277057e-01 2.67326462e-01 8.66172489e-01] [5.13722943e-01 2.67326462e-01 1.33827511e-01] [7.32673538e-01 8.66172489e-01 5.13722943e-01] [7.32673538e-01 1.33827511e-01 4.86277057e-01] [2.67326462e-01 8.66172489e-01 4.86277057e-01] [2.67326462e-01 1.33827511e-01 5.13722943e-01] [1.37229430e-02 3.66172489e-01 2.32673538e-01] [9.86277057e-01 6.33827511e-01 2.32673538e-01] [9.86277057e-01 3.66172489e-01 7.67326462e-01] [1.37229430e-02 6.33827511e-01 7.67326462e-01] [2.32673538e-01 1.37229430e-02 3.66172489e-01] [2.32673538e-01 9.86277057e-01 6.33827511e-01] [7.67326462e-01 9.86277057e-01 3.66172489e-01] [7.67326462e-01 1.37229430e-02 6.33827511e-01] [3.66172489e-01 2.32673538e-01 1.37229430e-02] [6.33827511e-01 2.32673538e-01 9.86277057e-01] [3.66172489e-01 7.67326462e-01 9.86277057e-01] [6.33827511e-01 7.67326462e-01 1.37229430e-02] [3.66172489e-01 1.37229430e-02 2.32673538e-01] [6.33827511e-01 9.86277057e-01 2.32673538e-01] [3.66172489e-01 9.86277057e-01 7.67326462e-01] [6.33827511e-01 1.37229430e-02 7.67326462e-01] [1.37229430e-02 2.32673538e-01 3.66172489e-01] [9.86277057e-01 2.32673538e-01 6.33827511e-01] [9.86277057e-01 7.67326462e-01 3.66172489e-01] [1.37229430e-02 7.67326462e-01 6.33827511e-01] [2.32673538e-01 3.66172489e-01 1.37229430e-02] [2.32673538e-01 6.33827511e-01 9.86277057e-01] [7.67326462e-01 3.66172489e-01 9.86277057e-01] [7.67326462e-01 6.33827511e-01 1.37229430e-02]] cellpar = Cell([[12.463128904488988, -9.585773805995188e-32, 4.1804688559842057e-32], [-9.276958636138963e-33, 12.463128904488988, 6.173327959894321e-19], [1.616970022538223e-32, 6.173327959896479e-19, 12.463128904488988]]) forces = [[ 5.12066414e-32 5.12066414e-32 5.12066414e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.98414184e-10 -4.98414184e-10 -4.98414184e-10] [ 4.98414184e-10 4.98414184e-10 -4.98414184e-10] [ 4.98414184e-10 -4.98414184e-10 4.98414184e-10] [-4.98414184e-10 4.98414184e-10 4.98414184e-10] [-4.98414184e-10 -4.98414184e-10 -4.98414184e-10] [ 4.98414184e-10 4.98414184e-10 -4.98414184e-10] [ 4.98414184e-10 -4.98414184e-10 4.98414184e-10] [-4.98414184e-10 4.98414184e-10 4.98414184e-10] [ 7.64290521e-10 7.64290521e-10 -1.62672928e-09] [-7.64290521e-10 -7.64290521e-10 -1.62672928e-09] [-7.64290521e-10 7.64290521e-10 1.62672928e-09] [ 7.64290521e-10 -7.64290521e-10 1.62672928e-09] [-1.62672928e-09 7.64290521e-10 7.64290521e-10] [-1.62672928e-09 -7.64290521e-10 -7.64290521e-10] [ 1.62672928e-09 -7.64290521e-10 7.64290521e-10] [ 1.62672928e-09 7.64290521e-10 -7.64290521e-10] [ 7.64290521e-10 -1.62672928e-09 7.64290521e-10] [-7.64290521e-10 -1.62672928e-09 -7.64290521e-10] [ 7.64290521e-10 1.62672928e-09 -7.64290521e-10] [-7.64290521e-10 1.62672928e-09 7.64290521e-10] [ 7.64290521e-10 7.64290521e-10 -1.62672928e-09] [-7.64290521e-10 -7.64290521e-10 -1.62672928e-09] [-7.64290521e-10 7.64290521e-10 1.62672928e-09] [ 7.64290521e-10 -7.64290521e-10 1.62672928e-09] [-1.62672928e-09 7.64290521e-10 7.64290521e-10] [-1.62672928e-09 -7.64290521e-10 -7.64290521e-10] [ 1.62672928e-09 -7.64290521e-10 7.64290521e-10] [ 1.62672928e-09 7.64290521e-10 -7.64290521e-10] [ 7.64290521e-10 -1.62672928e-09 7.64290521e-10] [-7.64290521e-10 -1.62672928e-09 -7.64290521e-10] [ 7.64290521e-10 1.62672928e-09 -7.64290521e-10] [-7.64290521e-10 1.62672928e-09 7.64290521e-10] [-8.34681333e-10 4.80648388e-09 -5.15032142e-10] [ 8.34681333e-10 -4.80648388e-09 -5.15032142e-10] [ 8.34681333e-10 4.80648388e-09 5.15032142e-10] [-8.34681333e-10 -4.80648388e-09 5.15032142e-10] [-5.15032142e-10 -8.34681333e-10 4.80648388e-09] [-5.15032142e-10 8.34681333e-10 -4.80648388e-09] [ 5.15032142e-10 8.34681333e-10 4.80648388e-09] [ 5.15032142e-10 -8.34681333e-10 -4.80648388e-09] [ 4.80648388e-09 -5.15032142e-10 -8.34681333e-10] [-4.80648388e-09 -5.15032142e-10 8.34681333e-10] [ 4.80648388e-09 5.15032142e-10 8.34681333e-10] [-4.80648388e-09 5.15032142e-10 -8.34681333e-10] [ 4.80648388e-09 -8.34681333e-10 -5.15032142e-10] [-4.80648388e-09 8.34681333e-10 -5.15032142e-10] [ 4.80648388e-09 8.34681333e-10 5.15032142e-10] [-4.80648388e-09 -8.34681333e-10 5.15032142e-10] [-8.34681333e-10 -5.15032142e-10 4.80648388e-09] [ 8.34681333e-10 -5.15032142e-10 -4.80648388e-09] [ 8.34681333e-10 5.15032142e-10 4.80648388e-09] [-8.34681333e-10 5.15032142e-10 -4.80648388e-09] [-5.15032142e-10 4.80648388e-09 -8.34681333e-10] [-5.15032142e-10 -4.80648388e-09 8.34681333e-10] [ 5.15032142e-10 4.80648388e-09 8.34681333e-10] [ 5.15032142e-10 -4.80648388e-09 -8.34681333e-10] [-8.34681333e-10 4.80648388e-09 -5.15032142e-10] [ 8.34681333e-10 -4.80648388e-09 -5.15032142e-10] [ 8.34681333e-10 4.80648388e-09 5.15032142e-10] [-8.34681333e-10 -4.80648388e-09 5.15032142e-10] [-5.15032142e-10 -8.34681333e-10 4.80648388e-09] [-5.15032142e-10 8.34681333e-10 -4.80648388e-09] [ 5.15032142e-10 8.34681333e-10 4.80648388e-09] [ 5.15032142e-10 -8.34681333e-10 -4.80648388e-09] [ 4.80648388e-09 -5.15032142e-10 -8.34681333e-10] [-4.80648388e-09 -5.15032142e-10 8.34681333e-10] [ 4.80648388e-09 5.15032142e-10 8.34681333e-10] [-4.80648388e-09 5.15032142e-10 -8.34681333e-10] [ 4.80648388e-09 -8.34681333e-10 -5.15032142e-10] [-4.80648388e-09 8.34681333e-10 -5.15032142e-10] [ 4.80648388e-09 8.34681333e-10 5.15032142e-10] [-4.80648388e-09 -8.34681333e-10 5.15032142e-10] [-8.34681333e-10 -5.15032142e-10 4.80648388e-09] [ 8.34681333e-10 -5.15032142e-10 -4.80648388e-09] [ 8.34681333e-10 5.15032142e-10 4.80648388e-09] [-8.34681333e-10 5.15032142e-10 -4.80648388e-09] [-5.15032142e-10 4.80648388e-09 -8.34681333e-10] [-5.15032142e-10 -4.80648388e-09 8.34681333e-10] [ 5.15032142e-10 4.80648388e-09 8.34681333e-10] [ 5.15032142e-10 -4.80648388e-09 -8.34681333e-10]] stress = [ 6.45863098e-12 6.45863098e-12 6.45863098e-12 -7.98607057e-28 -2.11609430e-34 8.94915643e-51] energy per atom = -4.513086898033855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0