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 16:29:39 -369.113264 0.493687 BFGS: 1 16:29:40 -369.282037 0.323570 BFGS: 2 16:29:40 -369.473642 0.254984 BFGS: 3 16:29:40 -369.533999 0.221531 BFGS: 4 16:29:40 -369.694543 0.231239 BFGS: 5 16:29:40 -369.752593 0.186251 BFGS: 6 16:29:40 -369.818241 0.230528 BFGS: 7 16:29:40 -369.886406 0.247419 BFGS: 8 16:29:40 -369.967407 0.328929 BFGS: 9 16:29:40 -370.018069 0.325702 BFGS: 10 16:29:40 -370.044001 0.212989 BFGS: 11 16:29:40 -370.054367 0.086595 BFGS: 12 16:29:40 -370.057682 0.067144 BFGS: 13 16:29:40 -370.058504 0.066261 BFGS: 14 16:29:40 -370.058859 0.065484 BFGS: 15 16:29:40 -370.059490 0.063585 BFGS: 16 16:29:40 -370.060895 0.058451 BFGS: 17 16:29:40 -370.063757 0.063931 BFGS: 18 16:29:40 -370.068045 0.073378 BFGS: 19 16:29:40 -370.071661 0.050991 BFGS: 20 16:29:41 -370.072954 0.017345 BFGS: 21 16:29:41 -370.073116 0.002987 BFGS: 22 16:29:41 -370.073125 0.000944 BFGS: 23 16:29:41 -370.073125 0.000456 BFGS: 24 16:29:41 -370.073126 0.000154 BFGS: 25 16:29:41 -370.073126 0.000081 BFGS: 26 16:29:41 -370.073126 0.000030 BFGS: 27 16:29:41 -370.073126 0.000005 BFGS: 28 16:29:41 -370.073126 0.000001 BFGS: 29 16:29:41 -370.073126 0.000000 BFGS: 30 16:29:41 -370.073126 0.000000 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