element(s): ['Ge'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['15.6125', '0.76090371', '0.43391562', '0.12783839'] Parameter values for parameter set 1: ['15.4152', '0.21692638', '0.56748263', '0.37042266'] model name: SW_DingAndersen_1986_Ge__MO_775478537242_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.88590371 0.88590371 0.88590371] [0.55891562 0.55891562 0.25283839]] spacegroup = 227 cell = [[15.6125, 0, 0], [0, 15.6125, 0], [0, 0, 15.6125]] ========================================= Step Time Energy fmax BFGS: 0 16:27:03 -435.137358 1.090314 BFGS: 1 16:27:04 -435.798258 1.126167 BFGS: 2 16:27:04 -437.894942 1.211922 BFGS: 3 16:27:05 -439.954545 1.254693 BFGS: 4 16:27:05 -441.946439 1.253804 BFGS: 5 16:27:06 -443.829712 1.208105 BFGS: 6 16:27:06 -445.555427 1.115974 BFGS: 7 16:27:07 -447.067473 0.975387 BFGS: 8 16:27:07 -448.303222 0.784035 BFGS: 9 16:27:08 -449.194779 0.539495 BFGS: 10 16:27:08 -449.673694 0.431843 BFGS: 11 16:27:08 -449.777149 0.399765 BFGS: 12 16:27:09 -449.870286 0.362592 BFGS: 13 16:27:09 -450.079337 0.286492 BFGS: 14 16:27:09 -450.175922 0.257647 BFGS: 15 16:27:09 -450.258945 0.213790 BFGS: 16 16:27:10 -450.341448 0.181512 BFGS: 17 16:27:10 -450.406787 0.112440 BFGS: 18 16:27:10 -450.430022 0.031475 BFGS: 19 16:27:10 -450.432429 0.004782 BFGS: 20 16:27:11 -450.432487 0.004603 BFGS: 21 16:27:11 -450.432489 0.004477 BFGS: 22 16:27:12 -450.432490 0.004374 BFGS: 23 16:27:12 -450.432496 0.004030 BFGS: 24 16:27:12 -450.432507 0.003399 BFGS: 25 16:27:12 -450.432530 0.002207 BFGS: 26 16:27:13 -450.432559 0.002172 BFGS: 27 16:27:13 -450.432579 0.001156 BFGS: 28 16:27:14 -450.432584 0.000248 BFGS: 29 16:27:14 -450.432584 0.000044 BFGS: 30 16:27:14 -450.432584 0.000002 BFGS: 31 16:27:15 -450.432584 0.000000 BFGS: 32 16:27:15 -450.432584 0.000000 Minimization converged after 32 steps. Maximum force component: 2.2092767057549844e-09 eV/Angstrom Maximum stress component: 6.713810089694925e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.09807599e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.03576168e-01 9.03576168e-01 9.03576168e-01] [9.64238323e-02 5.96423832e-01 4.03576168e-01] [5.96423832e-01 4.03576168e-01 9.64238323e-02] [4.03576168e-01 9.64238323e-02 5.96423832e-01] [6.53576168e-01 1.53576168e-01 8.46423832e-01] [3.46423832e-01 3.46423832e-01 3.46423832e-01] [1.53576168e-01 8.46423832e-01 6.53576168e-01] [8.46423832e-01 6.53576168e-01 1.53576168e-01] [1.53576168e-01 6.53576168e-01 8.46423832e-01] [6.53576168e-01 8.46423832e-01 1.53576168e-01] [8.46423832e-01 1.53576168e-01 6.53576168e-01] [5.96423832e-01 9.64238323e-02 4.03576168e-01] [9.64238323e-02 4.03576168e-01 5.96423832e-01] [4.03576168e-01 5.96423832e-01 9.64238323e-02] [9.03576168e-01 4.03576168e-01 4.03576168e-01] [9.64238323e-02 9.64238323e-02 9.03576168e-01] [5.96423832e-01 9.03576168e-01 5.96423832e-01] [6.53576168e-01 6.53576168e-01 3.46423832e-01] [3.46423832e-01 8.46423832e-01 8.46423832e-01] [1.53576168e-01 3.46423832e-01 1.53576168e-01] [1.53576168e-01 1.53576168e-01 3.46423832e-01] [6.53576168e-01 3.46423832e-01 6.53576168e-01] [5.96423832e-01 5.96423832e-01 9.03576168e-01] [9.64238323e-02 9.03576168e-01 9.64238323e-02] [4.03576168e-01 9.03576168e-01 4.03576168e-01] [9.03576168e-01 9.64238323e-02 9.64238323e-02] [8.46423832e-01 3.46423832e-01 8.46423832e-01] [3.46423832e-01 6.53576168e-01 6.53576168e-01] [3.46423832e-01 1.53576168e-01 1.53576168e-01] [9.03576168e-01 5.96423832e-01 5.96423832e-01] [4.03576168e-01 4.03576168e-01 9.03576168e-01] [8.46423832e-01 8.46423832e-01 3.46423832e-01] [5.62595408e-01 5.62595408e-01 2.56971819e-01] [4.37404592e-01 9.37404592e-01 7.56971819e-01] [9.37404592e-01 6.25954080e-02 7.43028181e-01] [6.25954080e-02 4.37404592e-01 2.43028181e-01] [2.56971819e-01 5.62595408e-01 5.62595408e-01] [7.56971819e-01 4.37404592e-01 9.37404592e-01] [7.43028181e-01 9.37404592e-01 6.25954080e-02] [2.43028181e-01 6.25954080e-02 4.37404592e-01] [5.62595408e-01 2.56971819e-01 5.62595408e-01] [9.37404592e-01 7.56971819e-01 4.37404592e-01] [6.25954080e-02 7.43028181e-01 9.37404592e-01] [4.37404592e-01 2.43028181e-01 6.25954080e-02] [3.12595408e-01 8.12595408e-01 4.93028181e-01] [6.87404592e-01 6.87404592e-01 9.93028181e-01] [8.12595408e-01 1.87404592e-01 6.97181890e-03] [1.87404592e-01 3.12595408e-01 5.06971819e-01] [3.12595408e-01 5.06971819e-01 1.87404592e-01] [1.87404592e-01 6.97181890e-03 8.12595408e-01] [6.87404592e-01 9.93028181e-01 6.87404592e-01] [8.12595408e-01 4.93028181e-01 3.12595408e-01] [6.97181890e-03 8.12595408e-01 1.87404592e-01] [5.06971819e-01 1.87404592e-01 3.12595408e-01] [4.93028181e-01 3.12595408e-01 8.12595408e-01] [9.93028181e-01 6.87404592e-01 6.87404592e-01] [8.12595408e-01 3.12595408e-01 4.93028181e-01] [3.12595408e-01 1.87404592e-01 5.06971819e-01] [1.87404592e-01 8.12595408e-01 6.97181890e-03] [4.93028181e-01 8.12595408e-01 3.12595408e-01] [5.06971819e-01 3.12595408e-01 1.87404592e-01] [6.97181890e-03 1.87404592e-01 8.12595408e-01] [3.12595408e-01 4.93028181e-01 8.12595408e-01] [1.87404592e-01 5.06971819e-01 3.12595408e-01] [8.12595408e-01 6.97181890e-03 1.87404592e-01] [9.37404592e-01 4.37404592e-01 7.56971819e-01] [4.37404592e-01 6.25954080e-02 2.43028181e-01] [6.25954080e-02 9.37404592e-01 7.43028181e-01] [9.37404592e-01 7.43028181e-01 6.25954080e-02] [6.25954080e-02 2.43028181e-01 4.37404592e-01] [4.37404592e-01 7.56971819e-01 9.37404592e-01] [2.43028181e-01 4.37404592e-01 6.25954080e-02] [7.43028181e-01 6.25954080e-02 9.37404592e-01] [7.56971819e-01 9.37404592e-01 4.37404592e-01] [5.62595408e-01 6.25954080e-02 7.56971819e-01] [4.37404592e-01 4.37404592e-01 2.56971819e-01] [9.37404592e-01 5.62595408e-01 2.43028181e-01] [2.56971819e-01 6.25954080e-02 6.25954080e-02] [7.43028181e-01 4.37404592e-01 5.62595408e-01] [2.43028181e-01 5.62595408e-01 9.37404592e-01] [5.62595408e-01 7.56971819e-01 6.25954080e-02] [9.37404592e-01 2.56971819e-01 9.37404592e-01] [4.37404592e-01 7.43028181e-01 5.62595408e-01] [3.12595408e-01 3.12595408e-01 9.93028181e-01] [6.87404592e-01 1.87404592e-01 4.93028181e-01] [8.12595408e-01 6.87404592e-01 5.06971819e-01] [3.12595408e-01 6.97181890e-03 6.87404592e-01] [6.87404592e-01 4.93028181e-01 1.87404592e-01] [8.12595408e-01 9.93028181e-01 8.12595408e-01] [6.97181890e-03 3.12595408e-01 6.87404592e-01] [5.06971819e-01 6.87404592e-01 8.12595408e-01] [9.93028181e-01 1.87404592e-01 1.87404592e-01] [8.12595408e-01 8.12595408e-01 9.93028181e-01] [3.12595408e-01 6.87404592e-01 6.97181890e-03] [5.06971819e-01 8.12595408e-01 6.87404592e-01] [6.97181890e-03 6.87404592e-01 3.12595408e-01] [3.12595408e-01 9.93028181e-01 3.12595408e-01] [8.12595408e-01 5.06971819e-01 6.87404592e-01] [9.37404592e-01 9.37404592e-01 2.56971819e-01] [4.37404592e-01 5.62595408e-01 7.43028181e-01] [9.37404592e-01 2.43028181e-01 5.62595408e-01] [4.37404592e-01 2.56971819e-01 4.37404592e-01] [2.43028181e-01 9.37404592e-01 5.62595408e-01] [7.43028181e-01 5.62595408e-01 4.37404592e-01] [6.25954080e-02 5.62595408e-01 7.56971819e-01] [5.62595408e-01 4.37404592e-01 7.43028181e-01] [7.56971819e-01 5.62595408e-01 6.25954080e-02] [2.56971819e-01 4.37404592e-01 4.37404592e-01] [6.25954080e-02 2.56971819e-01 6.25954080e-02] [5.62595408e-01 7.43028181e-01 4.37404592e-01] [1.87404592e-01 6.87404592e-01 4.93028181e-01] [6.87404592e-01 3.12595408e-01 6.97181890e-03] [6.87404592e-01 6.97181890e-03 3.12595408e-01] [1.87404592e-01 9.93028181e-01 1.87404592e-01] [9.93028181e-01 3.12595408e-01 3.12595408e-01] [4.93028181e-01 6.87404592e-01 1.87404592e-01] [6.87404592e-01 8.12595408e-01 5.06971819e-01] [9.93028181e-01 8.12595408e-01 8.12595408e-01] [6.87404592e-01 5.06971819e-01 8.12595408e-01] [5.62595408e-01 9.37404592e-01 2.43028181e-01] [5.62595408e-01 2.43028181e-01 9.37404592e-01] [2.56971819e-01 9.37404592e-01 9.37404592e-01] [6.25954080e-02 6.25954080e-02 2.56971819e-01] [7.56971819e-01 6.25954080e-02 5.62595408e-01] [6.25954080e-02 7.56971819e-01 5.62595408e-01] [1.87404592e-01 1.87404592e-01 9.93028181e-01] [1.87404592e-01 4.93028181e-01 6.87404592e-01] [4.93028181e-01 1.87404592e-01 6.87404592e-01]] cellpar = Cell([[15.60982730187774, 1.878843422114157e-32, 5.530911691335304e-32], [-8.621785591203891e-33, 15.60982730187774, 3.330740526593164e-19], [-1.9965492511278065e-32, 3.330740526593607e-19, 15.60982730187774]]) forces = [[-8.97894557e-31 -6.73420918e-31 -6.89454749e-31] [-5.13082604e-31 -2.40507471e-31 7.13505496e-31] [-8.17725400e-31 -4.64981110e-31 -9.45996051e-31] [-4.72998026e-31 -1.54726473e-30 -2.08439808e-31] [-8.33759231e-31 -1.28270651e-31 -2.40507471e-31] [ 3.20676627e-31 5.13082604e-31 -2.56541302e-31] [ 3.20676627e-32 9.29962220e-31 -4.81014941e-31] [-3.84811953e-31 6.25319424e-31 -9.62029882e-31] [-3.10438457e-10 -3.10438457e-10 -3.10438457e-10] [ 3.10438457e-10 3.10438457e-10 -3.10438457e-10] [ 3.10438457e-10 -3.10438457e-10 3.10438457e-10] [-3.10438457e-10 3.10438457e-10 3.10438457e-10] [-3.10438457e-10 -3.10438457e-10 3.10438457e-10] [ 3.10438457e-10 3.10438457e-10 3.10438457e-10] [-3.10438457e-10 3.10438457e-10 -3.10438457e-10] [ 3.10438457e-10 -3.10438457e-10 -3.10438457e-10] [-3.10438457e-10 -3.10438457e-10 3.10438457e-10] [-3.10438457e-10 3.10438457e-10 -3.10438457e-10] [ 3.10438457e-10 -3.10438457e-10 -3.10438457e-10] [ 3.10438457e-10 3.10438457e-10 -3.10438457e-10] [ 3.10438457e-10 -3.10438457e-10 3.10438457e-10] [-3.10438457e-10 3.10438457e-10 3.10438457e-10] [-3.10438457e-10 -3.10438457e-10 -3.10438457e-10] [ 3.10438457e-10 3.10438457e-10 -3.10438457e-10] [ 3.10438457e-10 -3.10438457e-10 3.10438457e-10] [-3.10438457e-10 -3.10438457e-10 3.10438457e-10] [ 3.10438457e-10 3.10438457e-10 3.10438457e-10] [-3.10438457e-10 3.10438457e-10 -3.10438457e-10] [-3.10438457e-10 -3.10438457e-10 3.10438457e-10] [-3.10438457e-10 3.10438457e-10 -3.10438457e-10] [ 3.10438457e-10 3.10438457e-10 -3.10438457e-10] [ 3.10438457e-10 -3.10438457e-10 3.10438457e-10] [-3.10438457e-10 -3.10438457e-10 -3.10438457e-10] [-3.10438457e-10 3.10438457e-10 3.10438457e-10] [ 3.10438457e-10 3.10438457e-10 3.10438457e-10] [ 3.10438457e-10 -3.10438457e-10 -3.10438457e-10] [ 3.10438457e-10 -3.10438457e-10 -3.10438457e-10] [-3.10438457e-10 3.10438457e-10 3.10438457e-10] [-3.10438457e-10 -3.10438457e-10 -3.10438457e-10] [ 3.10438457e-10 3.10438457e-10 3.10438457e-10] [ 7.58148446e-10 7.58148446e-10 2.20927671e-09] [-7.58148446e-10 -7.58148446e-10 2.20927671e-09] [-7.58148446e-10 7.58148446e-10 -2.20927671e-09] [ 7.58148446e-10 -7.58148446e-10 -2.20927671e-09] [ 2.20927671e-09 7.58148446e-10 7.58148446e-10] [ 2.20927671e-09 -7.58148446e-10 -7.58148446e-10] [-2.20927671e-09 -7.58148446e-10 7.58148446e-10] [-2.20927671e-09 7.58148446e-10 -7.58148446e-10] [ 7.58148446e-10 2.20927671e-09 7.58148446e-10] [-7.58148446e-10 2.20927671e-09 -7.58148446e-10] [ 7.58148446e-10 -2.20927671e-09 -7.58148446e-10] [-7.58148446e-10 -2.20927671e-09 7.58148446e-10] [ 7.58148446e-10 7.58148446e-10 -2.20927671e-09] [-7.58148446e-10 -7.58148446e-10 -2.20927671e-09] [ 7.58148446e-10 -7.58148446e-10 2.20927671e-09] [-7.58148446e-10 7.58148446e-10 2.20927671e-09] [ 7.58148446e-10 2.20927671e-09 -7.58148446e-10] [-7.58148446e-10 2.20927671e-09 7.58148446e-10] [-7.58148446e-10 -2.20927671e-09 -7.58148446e-10] [ 7.58148446e-10 -2.20927671e-09 7.58148446e-10] [ 2.20927671e-09 7.58148446e-10 -7.58148446e-10] [ 2.20927671e-09 -7.58148446e-10 7.58148446e-10] [-2.20927671e-09 7.58148446e-10 7.58148446e-10] [-2.20927671e-09 -7.58148446e-10 -7.58148446e-10] [ 7.58148446e-10 7.58148446e-10 -2.20927671e-09] [ 7.58148446e-10 -7.58148446e-10 2.20927671e-09] [-7.58148446e-10 7.58148446e-10 2.20927671e-09] [-2.20927671e-09 7.58148446e-10 7.58148446e-10] [ 2.20927671e-09 7.58148446e-10 -7.58148446e-10] [ 2.20927671e-09 -7.58148446e-10 7.58148446e-10] [ 7.58148446e-10 -2.20927671e-09 7.58148446e-10] [-7.58148446e-10 2.20927671e-09 7.58148446e-10] [ 7.58148446e-10 2.20927671e-09 -7.58148446e-10] [-7.58148446e-10 -7.58148446e-10 2.20927671e-09] [-7.58148446e-10 7.58148446e-10 -2.20927671e-09] [ 7.58148446e-10 -7.58148446e-10 -2.20927671e-09] [-7.58148446e-10 -2.20927671e-09 7.58148446e-10] [ 7.58148446e-10 -2.20927671e-09 -7.58148446e-10] [-7.58148446e-10 2.20927671e-09 -7.58148446e-10] [-2.20927671e-09 -7.58148446e-10 7.58148446e-10] [-2.20927671e-09 7.58148446e-10 -7.58148446e-10] [ 2.20927671e-09 -7.58148446e-10 -7.58148446e-10] [ 7.58148446e-10 7.58148446e-10 2.20927671e-09] [-7.58148446e-10 -7.58148446e-10 2.20927671e-09] [-7.58148446e-10 7.58148446e-10 -2.20927671e-09] [ 2.20927671e-09 7.58148446e-10 7.58148446e-10] [-2.20927671e-09 -7.58148446e-10 7.58148446e-10] [-2.20927671e-09 7.58148446e-10 -7.58148446e-10] [ 7.58148446e-10 2.20927671e-09 7.58148446e-10] [-7.58148446e-10 2.20927671e-09 -7.58148446e-10] [-7.58148446e-10 -2.20927671e-09 7.58148446e-10] [ 7.58148446e-10 7.58148446e-10 -2.20927671e-09] [-7.58148446e-10 -7.58148446e-10 -2.20927671e-09] [ 7.58148446e-10 -7.58148446e-10 2.20927671e-09] [ 7.58148446e-10 2.20927671e-09 -7.58148446e-10] [-7.58148446e-10 -2.20927671e-09 -7.58148446e-10] [ 7.58148446e-10 -2.20927671e-09 7.58148446e-10] [ 2.20927671e-09 7.58148446e-10 -7.58148446e-10] [ 2.20927671e-09 -7.58148446e-10 7.58148446e-10] [-2.20927671e-09 -7.58148446e-10 -7.58148446e-10] [ 7.58148446e-10 7.58148446e-10 -2.20927671e-09] [ 7.58148446e-10 -7.58148446e-10 2.20927671e-09] [ 2.20927671e-09 7.58148446e-10 -7.58148446e-10] [ 2.20927671e-09 -7.58148446e-10 7.58148446e-10] [ 7.58148446e-10 -2.20927671e-09 7.58148446e-10] [ 7.58148446e-10 2.20927671e-09 -7.58148446e-10] [-7.58148446e-10 -7.58148446e-10 2.20927671e-09] [-7.58148446e-10 7.58148446e-10 -2.20927671e-09] [-7.58148446e-10 -2.20927671e-09 7.58148446e-10] [-7.58148446e-10 2.20927671e-09 -7.58148446e-10] [-2.20927671e-09 -7.58148446e-10 7.58148446e-10] [-2.20927671e-09 7.58148446e-10 -7.58148446e-10] [ 7.58148446e-10 7.58148446e-10 2.20927671e-09] [ 7.58148446e-10 -7.58148446e-10 -2.20927671e-09] [ 2.20927671e-09 7.58148446e-10 7.58148446e-10] [ 2.20927671e-09 -7.58148446e-10 -7.58148446e-10] [ 7.58148446e-10 2.20927671e-09 7.58148446e-10] [ 7.58148446e-10 -2.20927671e-09 -7.58148446e-10] [-7.58148446e-10 -7.58148446e-10 -2.20927671e-09] [-7.58148446e-10 7.58148446e-10 2.20927671e-09] [-7.58148446e-10 2.20927671e-09 7.58148446e-10] [-7.58148446e-10 -2.20927671e-09 -7.58148446e-10] [-2.20927671e-09 7.58148446e-10 7.58148446e-10] [-2.20927671e-09 -7.58148446e-10 -7.58148446e-10] [-7.58148446e-10 7.58148446e-10 2.20927671e-09] [-2.20927671e-09 7.58148446e-10 7.58148446e-10] [-7.58148446e-10 2.20927671e-09 7.58148446e-10] [ 7.58148446e-10 -7.58148446e-10 -2.20927671e-09] [ 7.58148446e-10 -2.20927671e-09 -7.58148446e-10] [ 2.20927671e-09 -7.58148446e-10 -7.58148446e-10] [ 7.58148446e-10 7.58148446e-10 2.20927671e-09] [ 2.20927671e-09 7.58148446e-10 7.58148446e-10] [ 7.58148446e-10 2.20927671e-09 7.58148446e-10] [-7.58148446e-10 -7.58148446e-10 -2.20927671e-09] [-7.58148446e-10 -2.20927671e-09 -7.58148446e-10] [-2.20927671e-09 -7.58148446e-10 -7.58148446e-10]] stress = [-6.71381009e-11 -6.71381009e-11 -6.71381009e-11 2.14074657e-27 1.13021059e-61 -1.73754278e-60] energy per atom = -3.31200429526145 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.34192638 0.34192638 0.34192638] [0.69248263 0.69248263 0.49542266]] spacegroup = 227 cell = [[15.4152, 0, 0], [0, 15.4152, 0], [0, 0, 15.4152]] ========================================= Step Time Energy fmax BFGS: 0 16:28:30 -517.555416 0.385272 BFGS: 1 16:28:30 -517.616659 0.381509 BFGS: 2 16:28:30 -517.782820 0.358001 BFGS: 3 16:28:30 -517.794855 0.355252 BFGS: 4 16:28:30 -517.834577 0.343018 BFGS: 5 16:28:31 -517.849427 0.338109 BFGS: 6 16:28:31 -517.885893 0.326753 BFGS: 7 16:28:31 -517.923305 0.315236 BFGS: 8 16:28:31 -517.961975 0.303607 BFGS: 9 16:28:31 -518.001532 0.291899 BFGS: 10 16:28:31 -518.041547 0.280132 BFGS: 11 16:28:31 -518.081628 0.268315 BFGS: 12 16:28:32 -518.121435 0.256456 BFGS: 13 16:28:32 -518.160670 0.244559 BFGS: 14 16:28:32 -518.199075 0.235416 BFGS: 15 16:28:32 -518.236425 0.230268 BFGS: 16 16:28:32 -518.272526 0.223558 BFGS: 17 16:28:32 -518.307209 0.215535 BFGS: 18 16:28:33 -518.340333 0.206405 BFGS: 19 16:28:33 -518.371772 0.196339 BFGS: 20 16:28:33 -518.401422 0.185474 BFGS: 21 16:28:33 -518.429194 0.173925 BFGS: 22 16:28:34 -518.455011 0.161786 BFGS: 23 16:28:34 -518.478807 0.149133 BFGS: 24 16:28:34 -518.500526 0.136030 BFGS: 25 16:28:35 -518.520119 0.122525 BFGS: 26 16:28:35 -518.537543 0.108658 BFGS: 27 16:28:35 -518.552760 0.094459 BFGS: 28 16:28:36 -518.565736 0.079949 BFGS: 29 16:28:36 -518.576439 0.065138 BFGS: 30 16:28:36 -518.584841 0.050024 BFGS: 31 16:28:37 -518.590911 0.034587 BFGS: 32 16:28:37 -518.594620 0.018761 BFGS: 33 16:28:37 -518.595926 0.002324 BFGS: 34 16:28:37 -518.595930 0.001372 BFGS: 35 16:28:38 -518.595932 0.000592 BFGS: 36 16:28:38 -518.595933 0.000131 BFGS: 37 16:28:38 -518.595933 0.000045 BFGS: 38 16:28:39 -518.595933 0.000008 BFGS: 39 16:28:39 -518.595933 0.000003 BFGS: 40 16:28:39 -518.595933 0.000002 BFGS: 41 16:28:39 -518.595933 0.000000 BFGS: 42 16:28:40 -518.595933 0.000000 BFGS: 43 16:28:40 -518.595933 0.000000 Minimization converged after 43 steps. Maximum force component: 1.7861006183537869e-09 eV/Angstrom Maximum stress component: 1.803480043799468e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.09359985e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [3.41445310e-01 3.41445310e-01 3.41445310e-01] [6.58554690e-01 1.58554690e-01 8.41445310e-01] [1.58554690e-01 8.41445310e-01 6.58554690e-01] [8.41445310e-01 6.58554690e-01 1.58554690e-01] [9.14453098e-02 5.91445310e-01 4.08554690e-01] [9.08554690e-01 9.08554690e-01 9.08554690e-01] [5.91445310e-01 4.08554690e-01 9.14453098e-02] [4.08554690e-01 9.14453098e-02 5.91445310e-01] [5.91445310e-01 9.14453098e-02 4.08554690e-01] [9.14453098e-02 4.08554690e-01 5.91445310e-01] [4.08554690e-01 5.91445310e-01 9.14453098e-02] [1.58554690e-01 6.58554690e-01 8.41445310e-01] [6.58554690e-01 8.41445310e-01 1.58554690e-01] [8.41445310e-01 1.58554690e-01 6.58554690e-01] [3.41445310e-01 8.41445310e-01 8.41445310e-01] [6.58554690e-01 6.58554690e-01 3.41445310e-01] [1.58554690e-01 3.41445310e-01 1.58554690e-01] [9.14453098e-02 9.14453098e-02 9.08554690e-01] [9.08554690e-01 4.08554690e-01 4.08554690e-01] [5.91445310e-01 9.08554690e-01 5.91445310e-01] [5.91445310e-01 5.91445310e-01 9.08554690e-01] [9.14453098e-02 9.08554690e-01 9.14453098e-02] [1.58554690e-01 1.58554690e-01 3.41445310e-01] [6.58554690e-01 3.41445310e-01 6.58554690e-01] [8.41445310e-01 3.41445310e-01 8.41445310e-01] [3.41445310e-01 6.58554690e-01 6.58554690e-01] [4.08554690e-01 9.08554690e-01 4.08554690e-01] [9.08554690e-01 9.14453098e-02 9.14453098e-02] [9.08554690e-01 5.91445310e-01 5.91445310e-01] [3.41445310e-01 1.58554690e-01 1.58554690e-01] [8.41445310e-01 8.41445310e-01 3.41445310e-01] [4.08554690e-01 4.08554690e-01 9.08554690e-01] [6.92609714e-01 6.92609714e-01 4.94548081e-01] [3.07390286e-01 8.07390286e-01 9.94548081e-01] [8.07390286e-01 1.92609714e-01 5.05451919e-01] [1.92609714e-01 3.07390286e-01 5.45191922e-03] [4.94548081e-01 6.92609714e-01 6.92609714e-01] [9.94548081e-01 3.07390286e-01 8.07390286e-01] [5.05451919e-01 8.07390286e-01 1.92609714e-01] [5.45191922e-03 1.92609714e-01 3.07390286e-01] [6.92609714e-01 4.94548081e-01 6.92609714e-01] [8.07390286e-01 9.94548081e-01 3.07390286e-01] [1.92609714e-01 5.05451919e-01 8.07390286e-01] [3.07390286e-01 5.45191922e-03 1.92609714e-01] [4.42609714e-01 9.42609714e-01 2.55451919e-01] [5.57390286e-01 5.57390286e-01 7.55451919e-01] [9.42609714e-01 5.73902860e-02 2.44548081e-01] [5.73902860e-02 4.42609714e-01 7.44548081e-01] [4.42609714e-01 7.44548081e-01 5.73902860e-02] [5.73902860e-02 2.44548081e-01 9.42609714e-01] [5.57390286e-01 7.55451919e-01 5.57390286e-01] [9.42609714e-01 2.55451919e-01 4.42609714e-01] [2.44548081e-01 9.42609714e-01 5.73902860e-02] [7.44548081e-01 5.73902860e-02 4.42609714e-01] [2.55451919e-01 4.42609714e-01 9.42609714e-01] [7.55451919e-01 5.57390286e-01 5.57390286e-01] [9.42609714e-01 4.42609714e-01 2.55451919e-01] [4.42609714e-01 5.73902860e-02 7.44548081e-01] [5.73902860e-02 9.42609714e-01 2.44548081e-01] [2.55451919e-01 9.42609714e-01 4.42609714e-01] [7.44548081e-01 4.42609714e-01 5.73902860e-02] [2.44548081e-01 5.73902860e-02 9.42609714e-01] [4.42609714e-01 2.55451919e-01 9.42609714e-01] [5.73902860e-02 7.44548081e-01 4.42609714e-01] [9.42609714e-01 2.44548081e-01 5.73902860e-02] [8.07390286e-01 3.07390286e-01 9.94548081e-01] [3.07390286e-01 1.92609714e-01 5.45191922e-03] [1.92609714e-01 8.07390286e-01 5.05451919e-01] [8.07390286e-01 5.05451919e-01 1.92609714e-01] [1.92609714e-01 5.45191922e-03 3.07390286e-01] [3.07390286e-01 9.94548081e-01 8.07390286e-01] [5.45191922e-03 3.07390286e-01 1.92609714e-01] [5.05451919e-01 1.92609714e-01 8.07390286e-01] [9.94548081e-01 8.07390286e-01 3.07390286e-01] [6.92609714e-01 1.92609714e-01 9.94548081e-01] [3.07390286e-01 3.07390286e-01 4.94548081e-01] [8.07390286e-01 6.92609714e-01 5.45191922e-03] [4.94548081e-01 1.92609714e-01 1.92609714e-01] [5.05451919e-01 3.07390286e-01 6.92609714e-01] [5.45191922e-03 6.92609714e-01 8.07390286e-01] [6.92609714e-01 9.94548081e-01 1.92609714e-01] [8.07390286e-01 4.94548081e-01 8.07390286e-01] [3.07390286e-01 5.05451919e-01 6.92609714e-01] [4.42609714e-01 4.42609714e-01 7.55451919e-01] [5.57390286e-01 5.73902860e-02 2.55451919e-01] [9.42609714e-01 5.57390286e-01 7.44548081e-01] [4.42609714e-01 2.44548081e-01 5.57390286e-01] [5.57390286e-01 2.55451919e-01 5.73902860e-02] [9.42609714e-01 7.55451919e-01 9.42609714e-01] [2.44548081e-01 4.42609714e-01 5.57390286e-01] [7.44548081e-01 5.57390286e-01 9.42609714e-01] [7.55451919e-01 5.73902860e-02 5.73902860e-02] [9.42609714e-01 9.42609714e-01 7.55451919e-01] [4.42609714e-01 5.57390286e-01 2.44548081e-01] [7.44548081e-01 9.42609714e-01 5.57390286e-01] [2.44548081e-01 5.57390286e-01 4.42609714e-01] [4.42609714e-01 7.55451919e-01 4.42609714e-01] [9.42609714e-01 7.44548081e-01 5.57390286e-01] [8.07390286e-01 8.07390286e-01 4.94548081e-01] [3.07390286e-01 6.92609714e-01 5.05451919e-01] [8.07390286e-01 5.45191922e-03 6.92609714e-01] [3.07390286e-01 4.94548081e-01 3.07390286e-01] [5.45191922e-03 8.07390286e-01 6.92609714e-01] [5.05451919e-01 6.92609714e-01 3.07390286e-01] [1.92609714e-01 6.92609714e-01 9.94548081e-01] [6.92609714e-01 3.07390286e-01 5.05451919e-01] [9.94548081e-01 6.92609714e-01 1.92609714e-01] [4.94548081e-01 3.07390286e-01 3.07390286e-01] [1.92609714e-01 4.94548081e-01 1.92609714e-01] [6.92609714e-01 5.05451919e-01 3.07390286e-01] [5.73902860e-02 5.57390286e-01 2.55451919e-01] [5.57390286e-01 4.42609714e-01 2.44548081e-01] [5.57390286e-01 2.44548081e-01 4.42609714e-01] [5.73902860e-02 7.55451919e-01 5.73902860e-02] [7.55451919e-01 4.42609714e-01 4.42609714e-01] [2.55451919e-01 5.57390286e-01 5.73902860e-02] [5.57390286e-01 9.42609714e-01 7.44548081e-01] [7.55451919e-01 9.42609714e-01 9.42609714e-01] [5.57390286e-01 7.44548081e-01 9.42609714e-01] [6.92609714e-01 8.07390286e-01 5.45191922e-03] [6.92609714e-01 5.45191922e-03 8.07390286e-01] [4.94548081e-01 8.07390286e-01 8.07390286e-01] [1.92609714e-01 1.92609714e-01 4.94548081e-01] [9.94548081e-01 1.92609714e-01 6.92609714e-01] [1.92609714e-01 9.94548081e-01 6.92609714e-01] [5.73902860e-02 5.73902860e-02 7.55451919e-01] [5.73902860e-02 2.55451919e-01 5.57390286e-01] [2.55451919e-01 5.73902860e-02 5.57390286e-01]] cellpar = Cell([[15.243338993611589, 3.3879096744290245e-32, -2.1941118170151792e-32], [7.866642569734851e-33, 15.243338993611589, -4.166692057007667e-18], [-5.412266846919529e-32, -4.166692057007626e-18, 15.243338993611589]]) forces = [[-3.13147766e-31 -6.26295531e-32 -4.07092095e-31] [ 1.87888659e-31 6.57610308e-31 -1.25259106e-31] [-1.95717353e-31 -6.10638143e-31 -3.91434707e-32] [-6.06723796e-32 -6.26295531e-31 -1.25259106e-31] [ 4.38406872e-31 1.09601718e-30 1.72231271e-31] [-9.39443297e-32 -1.25259106e-30 2.97490377e-31] [ 1.56573883e-31 -1.01773024e-31 3.13147766e-32] [ 3.13147766e-32 -3.33208794e-31 -3.44462542e-31] [ 1.66046844e-09 1.66046844e-09 1.66046844e-09] [-1.66046844e-09 -1.66046844e-09 1.66046844e-09] [-1.66046844e-09 1.66046844e-09 -1.66046844e-09] [ 1.66046844e-09 -1.66046844e-09 -1.66046844e-09] [ 1.66046844e-09 1.66046844e-09 -1.66046844e-09] [-1.66046844e-09 -1.66046844e-09 -1.66046844e-09] [ 1.66046844e-09 -1.66046844e-09 1.66046844e-09] [-1.66046844e-09 1.66046844e-09 1.66046844e-09] [ 1.66046844e-09 1.66046844e-09 -1.66046844e-09] [ 1.66046844e-09 -1.66046844e-09 1.66046844e-09] [-1.66046844e-09 1.66046844e-09 1.66046844e-09] [-1.66046844e-09 -1.66046844e-09 1.66046844e-09] [-1.66046844e-09 1.66046844e-09 -1.66046844e-09] [ 1.66046844e-09 -1.66046844e-09 -1.66046844e-09] [ 1.66046844e-09 1.66046844e-09 1.66046844e-09] [-1.66046844e-09 -1.66046844e-09 1.66046844e-09] [-1.66046844e-09 1.66046844e-09 -1.66046844e-09] [ 1.66046844e-09 1.66046844e-09 -1.66046844e-09] [-1.66046844e-09 -1.66046844e-09 -1.66046844e-09] [ 1.66046844e-09 -1.66046844e-09 1.66046844e-09] [ 1.66046844e-09 1.66046844e-09 -1.66046844e-09] [ 1.66046844e-09 -1.66046844e-09 1.66046844e-09] [-1.66046844e-09 -1.66046844e-09 1.66046844e-09] [-1.66046844e-09 1.66046844e-09 -1.66046844e-09] [ 1.66046844e-09 1.66046844e-09 1.66046844e-09] [ 1.66046844e-09 -1.66046844e-09 -1.66046844e-09] [-1.66046844e-09 -1.66046844e-09 -1.66046844e-09] [-1.66046844e-09 1.66046844e-09 1.66046844e-09] [-1.66046844e-09 1.66046844e-09 1.66046844e-09] [ 1.66046844e-09 -1.66046844e-09 -1.66046844e-09] [ 1.66046844e-09 1.66046844e-09 1.66046844e-09] [-1.66046844e-09 -1.66046844e-09 -1.66046844e-09] [ 1.78610062e-09 1.78610062e-09 -5.27570452e-10] [-1.78610062e-09 -1.78610062e-09 -5.27570452e-10] [-1.78610062e-09 1.78610062e-09 5.27570452e-10] [ 1.78610062e-09 -1.78610062e-09 5.27570452e-10] [-5.27570452e-10 1.78610062e-09 1.78610062e-09] [-5.27570452e-10 -1.78610062e-09 -1.78610062e-09] [ 5.27570452e-10 -1.78610062e-09 1.78610062e-09] [ 5.27570452e-10 1.78610062e-09 -1.78610062e-09] [ 1.78610062e-09 -5.27570452e-10 1.78610062e-09] [-1.78610062e-09 -5.27570452e-10 -1.78610062e-09] [ 1.78610062e-09 5.27570452e-10 -1.78610062e-09] [-1.78610062e-09 5.27570452e-10 1.78610062e-09] [ 1.78610062e-09 1.78610062e-09 5.27570452e-10] [-1.78610062e-09 -1.78610062e-09 5.27570452e-10] [ 1.78610062e-09 -1.78610062e-09 -5.27570452e-10] [-1.78610062e-09 1.78610062e-09 -5.27570452e-10] [ 1.78610062e-09 -5.27570452e-10 -1.78610062e-09] [-1.78610062e-09 -5.27570452e-10 1.78610062e-09] [-1.78610062e-09 5.27570452e-10 -1.78610062e-09] [ 1.78610062e-09 5.27570452e-10 1.78610062e-09] [-5.27570452e-10 1.78610062e-09 -1.78610062e-09] [-5.27570452e-10 -1.78610062e-09 1.78610062e-09] [ 5.27570452e-10 1.78610062e-09 1.78610062e-09] [ 5.27570452e-10 -1.78610062e-09 -1.78610062e-09] [ 1.78610062e-09 1.78610062e-09 5.27570452e-10] [ 1.78610062e-09 -1.78610062e-09 -5.27570452e-10] [-1.78610062e-09 1.78610062e-09 -5.27570452e-10] [ 5.27570452e-10 1.78610062e-09 1.78610062e-09] [-5.27570452e-10 1.78610062e-09 -1.78610062e-09] [-5.27570452e-10 -1.78610062e-09 1.78610062e-09] [ 1.78610062e-09 5.27570452e-10 1.78610062e-09] [-1.78610062e-09 -5.27570452e-10 1.78610062e-09] [ 1.78610062e-09 -5.27570452e-10 -1.78610062e-09] [-1.78610062e-09 -1.78610062e-09 -5.27570452e-10] [-1.78610062e-09 1.78610062e-09 5.27570452e-10] [ 1.78610062e-09 -1.78610062e-09 5.27570452e-10] [-1.78610062e-09 5.27570452e-10 1.78610062e-09] [ 1.78610062e-09 5.27570452e-10 -1.78610062e-09] [-1.78610062e-09 -5.27570452e-10 -1.78610062e-09] [ 5.27570452e-10 -1.78610062e-09 1.78610062e-09] [ 5.27570452e-10 1.78610062e-09 -1.78610062e-09] [-5.27570452e-10 -1.78610062e-09 -1.78610062e-09] [ 1.78610062e-09 1.78610062e-09 -5.27570452e-10] [-1.78610062e-09 -1.78610062e-09 -5.27570452e-10] [-1.78610062e-09 1.78610062e-09 5.27570452e-10] [-5.27570452e-10 1.78610062e-09 1.78610062e-09] [ 5.27570452e-10 -1.78610062e-09 1.78610062e-09] [ 5.27570452e-10 1.78610062e-09 -1.78610062e-09] [ 1.78610062e-09 -5.27570452e-10 1.78610062e-09] [-1.78610062e-09 -5.27570452e-10 -1.78610062e-09] [-1.78610062e-09 5.27570452e-10 1.78610062e-09] [ 1.78610062e-09 1.78610062e-09 5.27570452e-10] [-1.78610062e-09 -1.78610062e-09 5.27570452e-10] [ 1.78610062e-09 -1.78610062e-09 -5.27570452e-10] [ 1.78610062e-09 -5.27570452e-10 -1.78610062e-09] [-1.78610062e-09 5.27570452e-10 -1.78610062e-09] [ 1.78610062e-09 5.27570452e-10 1.78610062e-09] [-5.27570452e-10 1.78610062e-09 -1.78610062e-09] [-5.27570452e-10 -1.78610062e-09 1.78610062e-09] [ 5.27570452e-10 -1.78610062e-09 -1.78610062e-09] [ 1.78610062e-09 1.78610062e-09 5.27570452e-10] [ 1.78610062e-09 -1.78610062e-09 -5.27570452e-10] [-5.27570452e-10 1.78610062e-09 -1.78610062e-09] [-5.27570452e-10 -1.78610062e-09 1.78610062e-09] [ 1.78610062e-09 5.27570452e-10 1.78610062e-09] [ 1.78610062e-09 -5.27570452e-10 -1.78610062e-09] [-1.78610062e-09 -1.78610062e-09 -5.27570452e-10] [-1.78610062e-09 1.78610062e-09 5.27570452e-10] [-1.78610062e-09 5.27570452e-10 1.78610062e-09] [-1.78610062e-09 -5.27570452e-10 -1.78610062e-09] [ 5.27570452e-10 -1.78610062e-09 1.78610062e-09] [ 5.27570452e-10 1.78610062e-09 -1.78610062e-09] [ 1.78610062e-09 1.78610062e-09 -5.27570452e-10] [ 1.78610062e-09 -1.78610062e-09 5.27570452e-10] [-5.27570452e-10 1.78610062e-09 1.78610062e-09] [-5.27570452e-10 -1.78610062e-09 -1.78610062e-09] [ 1.78610062e-09 -5.27570452e-10 1.78610062e-09] [ 1.78610062e-09 5.27570452e-10 -1.78610062e-09] [-1.78610062e-09 -1.78610062e-09 5.27570452e-10] [-1.78610062e-09 1.78610062e-09 -5.27570452e-10] [-1.78610062e-09 -5.27570452e-10 1.78610062e-09] [-1.78610062e-09 5.27570452e-10 -1.78610062e-09] [ 5.27570452e-10 1.78610062e-09 1.78610062e-09] [ 5.27570452e-10 -1.78610062e-09 -1.78610062e-09] [-1.78610062e-09 1.78610062e-09 -5.27570452e-10] [ 5.27570452e-10 1.78610062e-09 1.78610062e-09] [-1.78610062e-09 -5.27570452e-10 1.78610062e-09] [ 1.78610062e-09 -1.78610062e-09 5.27570452e-10] [ 1.78610062e-09 5.27570452e-10 -1.78610062e-09] [-5.27570452e-10 -1.78610062e-09 -1.78610062e-09] [ 1.78610062e-09 1.78610062e-09 -5.27570452e-10] [-5.27570452e-10 1.78610062e-09 1.78610062e-09] [ 1.78610062e-09 -5.27570452e-10 1.78610062e-09] [-1.78610062e-09 -1.78610062e-09 5.27570452e-10] [-1.78610062e-09 5.27570452e-10 -1.78610062e-09] [ 5.27570452e-10 -1.78610062e-09 -1.78610062e-09]] stress = [-1.80348004e-11 -1.80348004e-11 -1.80348004e-11 4.60105272e-27 3.53646191e-35 -8.35550059e-52] energy per atom = -3.813205388339545 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1