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_JustoBazantKaxiras_1998_Si__MO_315965276297_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 17:19:50 -369.113263 0.493687 BFGS: 1 17:19:50 -369.282035 0.323570 BFGS: 2 17:19:50 -369.473640 0.254984 BFGS: 3 17:19:51 -369.533998 0.221531 BFGS: 4 17:19:51 -369.694542 0.231239 BFGS: 5 17:19:51 -369.752592 0.186251 BFGS: 6 17:19:52 -369.818240 0.230528 BFGS: 7 17:19:52 -369.886405 0.247419 BFGS: 8 17:19:53 -369.967406 0.328929 BFGS: 9 17:19:53 -370.018068 0.325702 BFGS: 10 17:19:53 -370.043999 0.212989 BFGS: 11 17:19:54 -370.054365 0.086595 BFGS: 12 17:19:56 -370.057681 0.067144 BFGS: 13 17:19:57 -370.058503 0.066261 BFGS: 14 17:19:58 -370.058858 0.065484 BFGS: 15 17:19:59 -370.059489 0.063585 BFGS: 16 17:20:00 -370.060894 0.058451 BFGS: 17 17:20:00 -370.063756 0.063931 BFGS: 18 17:20:01 -370.068044 0.073378 BFGS: 19 17:20:01 -370.071660 0.050991 BFGS: 20 17:20:03 -370.072952 0.017345 BFGS: 21 17:20:05 -370.073115 0.002987 BFGS: 22 17:20:06 -370.073123 0.000944 BFGS: 23 17:20:07 -370.073124 0.000456 BFGS: 24 17:20:07 -370.073124 0.000154 BFGS: 25 17:20:08 -370.073124 0.000081 BFGS: 26 17:20:08 -370.073124 0.000030 BFGS: 27 17:20:09 -370.073124 0.000005 BFGS: 28 17:20:09 -370.073124 0.000001 BFGS: 29 17:20:09 -370.073124 0.000000 BFGS: 30 17:20:09 -370.073124 0.000000 Minimization converged after 30 steps. Maximum force component: 4.806883859270058e-09 eV/Angstrom Maximum stress component: 6.457152889821541e-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 = [[2.05388381e-33 2.05432527e-33 2.05432527e-33] [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([[12.463128906230207, 2.6608036678202784e-32, -7.107598853462904e-33], [1.826055213824067e-32, 12.463128906230207, 2.0797497420442512e-19], [3.830080503100381e-33, 2.0797497420461538e-19, 12.463128906230207]]) forces = [[-3.07239848e-31 -3.07239848e-31 -3.07239848e-31] [-4.09653131e-31 -4.09653131e-31 -4.09653131e-31] [-4.98655875e-10 -4.98655875e-10 -4.98655875e-10] [ 4.98655875e-10 4.98655875e-10 -4.98655875e-10] [ 4.98655875e-10 -4.98655875e-10 4.98655875e-10] [-4.98655875e-10 4.98655875e-10 4.98655875e-10] [-4.98655875e-10 -4.98655875e-10 -4.98655875e-10] [ 4.98655875e-10 4.98655875e-10 -4.98655875e-10] [ 4.98655875e-10 -4.98655875e-10 4.98655875e-10] [-4.98655875e-10 4.98655875e-10 4.98655875e-10] [ 7.64359245e-10 7.64359245e-10 -1.62653374e-09] [-7.64359245e-10 -7.64359245e-10 -1.62653374e-09] [-7.64359245e-10 7.64359245e-10 1.62653374e-09] [ 7.64359245e-10 -7.64359245e-10 1.62653374e-09] [-1.62653374e-09 7.64359245e-10 7.64359245e-10] [-1.62653374e-09 -7.64359245e-10 -7.64359245e-10] [ 1.62653374e-09 -7.64359245e-10 7.64359245e-10] [ 1.62653374e-09 7.64359245e-10 -7.64359245e-10] [ 7.64359245e-10 -1.62653374e-09 7.64359245e-10] [-7.64359245e-10 -1.62653374e-09 -7.64359245e-10] [ 7.64359245e-10 1.62653374e-09 -7.64359245e-10] [-7.64359245e-10 1.62653374e-09 7.64359245e-10] [ 7.64359245e-10 7.64359245e-10 -1.62653374e-09] [-7.64359245e-10 -7.64359245e-10 -1.62653374e-09] [-7.64359245e-10 7.64359245e-10 1.62653374e-09] [ 7.64359245e-10 -7.64359245e-10 1.62653374e-09] [-1.62653374e-09 7.64359245e-10 7.64359245e-10] [-1.62653374e-09 -7.64359245e-10 -7.64359245e-10] [ 1.62653374e-09 -7.64359245e-10 7.64359245e-10] [ 1.62653374e-09 7.64359245e-10 -7.64359245e-10] [ 7.64359245e-10 -1.62653374e-09 7.64359245e-10] [-7.64359245e-10 -1.62653374e-09 -7.64359245e-10] [ 7.64359245e-10 1.62653374e-09 -7.64359245e-10] [-7.64359245e-10 1.62653374e-09 7.64359245e-10] [-8.34966944e-10 4.80688386e-09 -5.14662193e-10] [ 8.34966944e-10 -4.80688386e-09 -5.14662193e-10] [ 8.34966944e-10 4.80688386e-09 5.14662193e-10] [-8.34966944e-10 -4.80688386e-09 5.14662193e-10] [-5.14662193e-10 -8.34966944e-10 4.80688386e-09] [-5.14662193e-10 8.34966944e-10 -4.80688386e-09] [ 5.14662193e-10 8.34966944e-10 4.80688386e-09] [ 5.14662193e-10 -8.34966944e-10 -4.80688386e-09] [ 4.80688386e-09 -5.14662193e-10 -8.34966944e-10] [-4.80688386e-09 -5.14662193e-10 8.34966944e-10] [ 4.80688386e-09 5.14662193e-10 8.34966944e-10] [-4.80688386e-09 5.14662193e-10 -8.34966944e-10] [ 4.80688386e-09 -8.34966944e-10 -5.14662193e-10] [-4.80688386e-09 8.34966944e-10 -5.14662193e-10] [ 4.80688386e-09 8.34966944e-10 5.14662193e-10] [-4.80688386e-09 -8.34966944e-10 5.14662193e-10] [-8.34966944e-10 -5.14662193e-10 4.80688386e-09] [ 8.34966944e-10 -5.14662193e-10 -4.80688386e-09] [ 8.34966944e-10 5.14662193e-10 4.80688386e-09] [-8.34966944e-10 5.14662193e-10 -4.80688386e-09] [-5.14662193e-10 4.80688386e-09 -8.34966944e-10] [-5.14662193e-10 -4.80688386e-09 8.34966944e-10] [ 5.14662193e-10 4.80688386e-09 8.34966944e-10] [ 5.14662193e-10 -4.80688386e-09 -8.34966944e-10] [-8.34966944e-10 4.80688386e-09 -5.14662193e-10] [ 8.34966944e-10 -4.80688386e-09 -5.14662193e-10] [ 8.34966944e-10 4.80688386e-09 5.14662193e-10] [-8.34966944e-10 -4.80688386e-09 5.14662193e-10] [-5.14662193e-10 -8.34966944e-10 4.80688386e-09] [-5.14662193e-10 8.34966944e-10 -4.80688386e-09] [ 5.14662193e-10 8.34966944e-10 4.80688386e-09] [ 5.14662193e-10 -8.34966944e-10 -4.80688386e-09] [ 4.80688386e-09 -5.14662193e-10 -8.34966944e-10] [-4.80688386e-09 -5.14662193e-10 8.34966944e-10] [ 4.80688386e-09 5.14662193e-10 8.34966944e-10] [-4.80688386e-09 5.14662193e-10 -8.34966944e-10] [ 4.80688386e-09 -8.34966944e-10 -5.14662193e-10] [-4.80688386e-09 8.34966944e-10 -5.14662193e-10] [ 4.80688386e-09 8.34966944e-10 5.14662193e-10] [-4.80688386e-09 -8.34966944e-10 5.14662193e-10] [-8.34966944e-10 -5.14662193e-10 4.80688386e-09] [ 8.34966944e-10 -5.14662193e-10 -4.80688386e-09] [ 8.34966944e-10 5.14662193e-10 4.80688386e-09] [-8.34966944e-10 5.14662193e-10 -4.80688386e-09] [-5.14662193e-10 4.80688386e-09 -8.34966944e-10] [-5.14662193e-10 -4.80688386e-09 8.34966944e-10] [ 5.14662193e-10 4.80688386e-09 8.34966944e-10] [ 5.14662193e-10 -4.80688386e-09 -8.34966944e-10]] stress = [ 6.45715289e-12 6.45715289e-12 6.45715289e-12 1.64646186e-28 -5.29023576e-34 -1.34715089e-50] energy per atom = -4.5130868834747035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0