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 15:39:45 -435.137358 1.090314 BFGS: 1 15:39:45 -435.798258 1.126167 BFGS: 2 15:39:46 -437.894942 1.211922 BFGS: 3 15:39:46 -439.954545 1.254693 BFGS: 4 15:39:47 -441.946439 1.253804 BFGS: 5 15:39:48 -443.829712 1.208105 BFGS: 6 15:39:49 -445.555427 1.115974 BFGS: 7 15:39:50 -447.067473 0.975387 BFGS: 8 15:39:51 -448.303222 0.784035 BFGS: 9 15:39:52 -449.194779 0.539495 BFGS: 10 15:39:53 -449.673694 0.431843 BFGS: 11 15:39:55 -449.777149 0.399765 BFGS: 12 15:39:56 -449.870286 0.362592 BFGS: 13 15:39:57 -450.079337 0.286492 BFGS: 14 15:39:58 -450.175922 0.257647 BFGS: 15 15:39:59 -450.258945 0.213790 BFGS: 16 15:39:59 -450.341448 0.181512 BFGS: 17 15:40:00 -450.406787 0.112440 BFGS: 18 15:40:01 -450.430022 0.031475 BFGS: 19 15:40:02 -450.432429 0.004782 BFGS: 20 15:40:02 -450.432487 0.004603 BFGS: 21 15:40:03 -450.432489 0.004477 BFGS: 22 15:40:04 -450.432490 0.004374 BFGS: 23 15:40:04 -450.432496 0.004030 BFGS: 24 15:40:05 -450.432507 0.003399 BFGS: 25 15:40:06 -450.432530 0.002207 BFGS: 26 15:40:06 -450.432559 0.002172 BFGS: 27 15:40:06 -450.432579 0.001156 BFGS: 28 15:40:07 -450.432584 0.000248 BFGS: 29 15:40:07 -450.432584 0.000044 BFGS: 30 15:40:08 -450.432584 0.000002 BFGS: 31 15:40:08 -450.432584 0.000000 BFGS: 32 15:40:09 -450.432584 0.000000 Minimization converged after 32 steps. Maximum force component: 2.2092838766565777e-09 eV/Angstrom Maximum stress component: 6.713859438191388e-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 = [[1.00148471e-32 9.69386147e-33 0.00000000e+00] [5.39260776e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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([[15.609827301877734, -1.9220404993684952e-32, -2.1423168073886778e-32], [1.3557218749176134e-32, 15.609827301877734, -3.640505760805757e-20], [4.505547063998582e-33, -3.6405057608075235e-20, 15.609827301877734]]) forces = [[ 3.20676627e-32 2.56541302e-31 -3.52744290e-31] [-3.20676627e-32 1.69958613e-30 7.37556243e-31] [-7.21522412e-32 -1.76372145e-31 -1.76372145e-31] [-3.52744290e-31 -2.88608965e-31 2.56541302e-31] [ 5.77217929e-31 2.02026275e-30 -2.88608965e-31] [-5.61184098e-31 -9.62029882e-31 -4.48947278e-31] [ 1.28270651e-31 2.16456724e-30 -1.44304482e-31] [ 6.41353255e-31 -1.98819509e-30 6.41353255e-32] [-3.10451623e-10 -3.10451623e-10 -3.10451623e-10] [ 3.10451623e-10 3.10451623e-10 -3.10451623e-10] [ 3.10451623e-10 -3.10451623e-10 3.10451623e-10] [-3.10451623e-10 3.10451623e-10 3.10451623e-10] [-3.10451623e-10 -3.10451623e-10 3.10451623e-10] [ 3.10451623e-10 3.10451623e-10 3.10451623e-10] [-3.10451623e-10 3.10451623e-10 -3.10451623e-10] [ 3.10451623e-10 -3.10451623e-10 -3.10451623e-10] [-3.10451623e-10 -3.10451623e-10 3.10451623e-10] [-3.10451623e-10 3.10451623e-10 -3.10451623e-10] [ 3.10451623e-10 -3.10451623e-10 -3.10451623e-10] [ 3.10451623e-10 3.10451623e-10 -3.10451623e-10] [ 3.10451623e-10 -3.10451623e-10 3.10451623e-10] [-3.10451623e-10 3.10451623e-10 3.10451623e-10] [-3.10451623e-10 -3.10451623e-10 -3.10451623e-10] [ 3.10451623e-10 3.10451623e-10 -3.10451623e-10] [ 3.10451623e-10 -3.10451623e-10 3.10451623e-10] [-3.10451623e-10 -3.10451623e-10 3.10451623e-10] [ 3.10451623e-10 3.10451623e-10 3.10451623e-10] [-3.10451623e-10 3.10451623e-10 -3.10451623e-10] [-3.10451623e-10 -3.10451623e-10 3.10451623e-10] [-3.10451623e-10 3.10451623e-10 -3.10451623e-10] [ 3.10451623e-10 3.10451623e-10 -3.10451623e-10] [ 3.10451623e-10 -3.10451623e-10 3.10451623e-10] [-3.10451623e-10 -3.10451623e-10 -3.10451623e-10] [-3.10451623e-10 3.10451623e-10 3.10451623e-10] [ 3.10451623e-10 3.10451623e-10 3.10451623e-10] [ 3.10451623e-10 -3.10451623e-10 -3.10451623e-10] [ 3.10451623e-10 -3.10451623e-10 -3.10451623e-10] [-3.10451623e-10 3.10451623e-10 3.10451623e-10] [-3.10451623e-10 -3.10451623e-10 -3.10451623e-10] [ 3.10451623e-10 3.10451623e-10 3.10451623e-10] [ 7.58159936e-10 7.58159936e-10 2.20928388e-09] [-7.58159936e-10 -7.58159936e-10 2.20928388e-09] [-7.58159936e-10 7.58159936e-10 -2.20928388e-09] [ 7.58159936e-10 -7.58159936e-10 -2.20928388e-09] [ 2.20928388e-09 7.58159936e-10 7.58159936e-10] [ 2.20928388e-09 -7.58159936e-10 -7.58159936e-10] [-2.20928388e-09 -7.58159936e-10 7.58159936e-10] [-2.20928388e-09 7.58159936e-10 -7.58159936e-10] [ 7.58159936e-10 2.20928388e-09 7.58159936e-10] [-7.58159936e-10 2.20928388e-09 -7.58159936e-10] [ 7.58159936e-10 -2.20928388e-09 -7.58159936e-10] [-7.58159936e-10 -2.20928388e-09 7.58159936e-10] [ 7.58159936e-10 7.58159936e-10 -2.20928388e-09] [-7.58159936e-10 -7.58159936e-10 -2.20928388e-09] [ 7.58159936e-10 -7.58159936e-10 2.20928388e-09] [-7.58159936e-10 7.58159936e-10 2.20928388e-09] [ 7.58159936e-10 2.20928388e-09 -7.58159936e-10] [-7.58159936e-10 2.20928388e-09 7.58159936e-10] [-7.58159936e-10 -2.20928388e-09 -7.58159936e-10] [ 7.58159936e-10 -2.20928388e-09 7.58159936e-10] [ 2.20928388e-09 7.58159936e-10 -7.58159936e-10] [ 2.20928388e-09 -7.58159936e-10 7.58159936e-10] [-2.20928388e-09 7.58159936e-10 7.58159936e-10] [-2.20928388e-09 -7.58159936e-10 -7.58159936e-10] [ 7.58159936e-10 7.58159936e-10 -2.20928388e-09] [ 7.58159936e-10 -7.58159936e-10 2.20928388e-09] [-7.58159936e-10 7.58159936e-10 2.20928388e-09] [-2.20928388e-09 7.58159936e-10 7.58159936e-10] [ 2.20928388e-09 7.58159936e-10 -7.58159936e-10] [ 2.20928388e-09 -7.58159936e-10 7.58159936e-10] [ 7.58159936e-10 -2.20928388e-09 7.58159936e-10] [-7.58159936e-10 2.20928388e-09 7.58159936e-10] [ 7.58159936e-10 2.20928388e-09 -7.58159936e-10] [-7.58159936e-10 -7.58159936e-10 2.20928388e-09] [-7.58159936e-10 7.58159936e-10 -2.20928388e-09] [ 7.58159936e-10 -7.58159936e-10 -2.20928388e-09] [-7.58159936e-10 -2.20928388e-09 7.58159936e-10] [ 7.58159936e-10 -2.20928388e-09 -7.58159936e-10] [-7.58159936e-10 2.20928388e-09 -7.58159936e-10] [-2.20928388e-09 -7.58159936e-10 7.58159936e-10] [-2.20928388e-09 7.58159936e-10 -7.58159936e-10] [ 2.20928388e-09 -7.58159936e-10 -7.58159936e-10] [ 7.58159936e-10 7.58159936e-10 2.20928388e-09] [-7.58159936e-10 -7.58159936e-10 2.20928388e-09] [-7.58159936e-10 7.58159936e-10 -2.20928388e-09] [ 2.20928388e-09 7.58159936e-10 7.58159936e-10] [-2.20928388e-09 -7.58159936e-10 7.58159936e-10] [-2.20928388e-09 7.58159936e-10 -7.58159936e-10] [ 7.58159936e-10 2.20928388e-09 7.58159936e-10] [-7.58159936e-10 2.20928388e-09 -7.58159936e-10] [-7.58159936e-10 -2.20928388e-09 7.58159936e-10] [ 7.58159936e-10 7.58159936e-10 -2.20928388e-09] [-7.58159936e-10 -7.58159936e-10 -2.20928388e-09] [ 7.58159936e-10 -7.58159936e-10 2.20928388e-09] [ 7.58159936e-10 2.20928388e-09 -7.58159936e-10] [-7.58159936e-10 -2.20928388e-09 -7.58159936e-10] [ 7.58159936e-10 -2.20928388e-09 7.58159936e-10] [ 2.20928388e-09 7.58159936e-10 -7.58159936e-10] [ 2.20928388e-09 -7.58159936e-10 7.58159936e-10] [-2.20928388e-09 -7.58159936e-10 -7.58159936e-10] [ 7.58159936e-10 7.58159936e-10 -2.20928388e-09] [ 7.58159936e-10 -7.58159936e-10 2.20928388e-09] [ 2.20928388e-09 7.58159936e-10 -7.58159936e-10] [ 2.20928388e-09 -7.58159936e-10 7.58159936e-10] [ 7.58159936e-10 -2.20928388e-09 7.58159936e-10] [ 7.58159936e-10 2.20928388e-09 -7.58159936e-10] [-7.58159936e-10 -7.58159936e-10 2.20928388e-09] [-7.58159936e-10 7.58159936e-10 -2.20928388e-09] [-7.58159936e-10 -2.20928388e-09 7.58159936e-10] [-7.58159936e-10 2.20928388e-09 -7.58159936e-10] [-2.20928388e-09 -7.58159936e-10 7.58159936e-10] [-2.20928388e-09 7.58159936e-10 -7.58159936e-10] [ 7.58159936e-10 7.58159936e-10 2.20928388e-09] [ 7.58159936e-10 -7.58159936e-10 -2.20928388e-09] [ 2.20928388e-09 7.58159936e-10 7.58159936e-10] [ 2.20928388e-09 -7.58159936e-10 -7.58159936e-10] [ 7.58159936e-10 2.20928388e-09 7.58159936e-10] [ 7.58159936e-10 -2.20928388e-09 -7.58159936e-10] [-7.58159936e-10 -7.58159936e-10 -2.20928388e-09] [-7.58159936e-10 7.58159936e-10 2.20928388e-09] [-7.58159936e-10 2.20928388e-09 7.58159936e-10] [-7.58159936e-10 -2.20928388e-09 -7.58159936e-10] [-2.20928388e-09 7.58159936e-10 7.58159936e-10] [-2.20928388e-09 -7.58159936e-10 -7.58159936e-10] [-7.58159936e-10 7.58159936e-10 2.20928388e-09] [-2.20928388e-09 7.58159936e-10 7.58159936e-10] [-7.58159936e-10 2.20928388e-09 7.58159936e-10] [ 7.58159936e-10 -7.58159936e-10 -2.20928388e-09] [ 7.58159936e-10 -2.20928388e-09 -7.58159936e-10] [ 2.20928388e-09 -7.58159936e-10 -7.58159936e-10] [ 7.58159936e-10 7.58159936e-10 2.20928388e-09] [ 2.20928388e-09 7.58159936e-10 7.58159936e-10] [ 7.58159936e-10 2.20928388e-09 7.58159936e-10] [-7.58159936e-10 -7.58159936e-10 -2.20928388e-09] [-7.58159936e-10 -2.20928388e-09 -7.58159936e-10] [-2.20928388e-09 -7.58159936e-10 -7.58159936e-10]] stress = [-6.71385944e-11 -6.71385944e-11 -6.71385944e-11 -1.36714918e-26 1.34894113e-34 1.28697616e-50] energy per atom = -3.3120042952614495 =============================================== ==== 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 15:41:29 -517.555416 0.385272 BFGS: 1 15:41:29 -517.616659 0.381509 BFGS: 2 15:41:30 -517.782820 0.358001 BFGS: 3 15:41:31 -517.794855 0.355252 BFGS: 4 15:41:31 -517.834577 0.343018 BFGS: 5 15:41:32 -517.849427 0.338109 BFGS: 6 15:41:33 -517.885893 0.326753 BFGS: 7 15:41:33 -517.923305 0.315236 BFGS: 8 15:41:34 -517.961975 0.303607 BFGS: 9 15:41:35 -518.001532 0.291899 BFGS: 10 15:41:35 -518.041547 0.280132 BFGS: 11 15:41:36 -518.081628 0.268315 BFGS: 12 15:41:36 -518.121435 0.256456 BFGS: 13 15:41:37 -518.160670 0.244559 BFGS: 14 15:41:38 -518.199075 0.235416 BFGS: 15 15:41:38 -518.236425 0.230268 BFGS: 16 15:41:38 -518.272526 0.223558 BFGS: 17 15:41:39 -518.307209 0.215535 BFGS: 18 15:41:40 -518.340333 0.206405 BFGS: 19 15:41:41 -518.371772 0.196339 BFGS: 20 15:41:41 -518.401422 0.185474 BFGS: 21 15:41:41 -518.429194 0.173925 BFGS: 22 15:41:42 -518.455011 0.161786 BFGS: 23 15:41:44 -518.478807 0.149133 BFGS: 24 15:41:44 -518.500526 0.136030 BFGS: 25 15:41:45 -518.520119 0.122525 BFGS: 26 15:41:45 -518.537543 0.108658 BFGS: 27 15:41:46 -518.552760 0.094459 BFGS: 28 15:41:47 -518.565736 0.079949 BFGS: 29 15:41:48 -518.576439 0.065138 BFGS: 30 15:41:48 -518.584841 0.050024 BFGS: 31 15:41:48 -518.590911 0.034587 BFGS: 32 15:41:49 -518.594620 0.018761 BFGS: 33 15:41:49 -518.595926 0.002324 BFGS: 34 15:41:50 -518.595930 0.001372 BFGS: 35 15:41:50 -518.595932 0.000592 BFGS: 36 15:41:51 -518.595933 0.000131 BFGS: 37 15:41:51 -518.595933 0.000045 BFGS: 38 15:41:52 -518.595933 0.000008 BFGS: 39 15:41:52 -518.595933 0.000003 BFGS: 40 15:41:53 -518.595933 0.000002 BFGS: 41 15:41:53 -518.595933 0.000000 BFGS: 42 15:41:54 -518.595933 0.000000 BFGS: 43 15:41:55 -518.595933 0.000000 Minimization converged after 43 steps. Maximum force component: 1.7860976151047344e-09 eV/Angstrom Maximum stress component: 1.8034860286272943e-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 = [[4.17444210e-33 0.00000000e+00 7.84550638e-33] [8.27309789e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.21175907e-33] [5.00000000e-01 2.21104930e-35 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([[15.24333899361159, 9.15809757189692e-33, -2.2490507225804078e-34], [7.717394052607224e-33, 15.24333899361159, -8.297568458609772e-19], [6.8353847424231606e-34, -8.297568458609752e-19, 15.24333899361159]]) forces = [[ 1.18996151e-30 -8.14184190e-31 -6.36081399e-33] [-6.93642194e-65 -1.20366172e-31 -1.87888659e-31] [ 4.85379037e-31 -4.69721648e-32 -6.94796605e-32] [-4.38406872e-31 1.47179450e-30 -2.81832989e-31] [-2.19203436e-31 -3.75777319e-31 -1.25259106e-31] [-6.26295531e-31 7.00025928e-31 9.39443297e-32] [-6.26295531e-31 2.81832989e-31 -1.25259106e-31] [-1.72231271e-31 -3.75777319e-31 1.56573883e-31] [ 1.66045523e-09 1.66045523e-09 1.66045523e-09] [-1.66045523e-09 -1.66045523e-09 1.66045523e-09] [-1.66045523e-09 1.66045523e-09 -1.66045523e-09] [ 1.66045523e-09 -1.66045523e-09 -1.66045523e-09] [ 1.66045523e-09 1.66045523e-09 -1.66045523e-09] [-1.66045523e-09 -1.66045523e-09 -1.66045523e-09] [ 1.66045523e-09 -1.66045523e-09 1.66045523e-09] [-1.66045523e-09 1.66045523e-09 1.66045523e-09] [ 1.66045523e-09 1.66045523e-09 -1.66045523e-09] [ 1.66045523e-09 -1.66045523e-09 1.66045523e-09] [-1.66045523e-09 1.66045523e-09 1.66045523e-09] [-1.66045523e-09 -1.66045523e-09 1.66045523e-09] [-1.66045523e-09 1.66045523e-09 -1.66045523e-09] [ 1.66045523e-09 -1.66045523e-09 -1.66045523e-09] [ 1.66045523e-09 1.66045523e-09 1.66045523e-09] [-1.66045523e-09 -1.66045523e-09 1.66045523e-09] [-1.66045523e-09 1.66045523e-09 -1.66045523e-09] [ 1.66045523e-09 1.66045523e-09 -1.66045523e-09] [-1.66045523e-09 -1.66045523e-09 -1.66045523e-09] [ 1.66045523e-09 -1.66045523e-09 1.66045523e-09] [ 1.66045523e-09 1.66045523e-09 -1.66045523e-09] [ 1.66045523e-09 -1.66045523e-09 1.66045523e-09] [-1.66045523e-09 -1.66045523e-09 1.66045523e-09] [-1.66045523e-09 1.66045523e-09 -1.66045523e-09] [ 1.66045523e-09 1.66045523e-09 1.66045523e-09] [ 1.66045523e-09 -1.66045523e-09 -1.66045523e-09] [-1.66045523e-09 -1.66045523e-09 -1.66045523e-09] [-1.66045523e-09 1.66045523e-09 1.66045523e-09] [-1.66045523e-09 1.66045523e-09 1.66045523e-09] [ 1.66045523e-09 -1.66045523e-09 -1.66045523e-09] [ 1.66045523e-09 1.66045523e-09 1.66045523e-09] [-1.66045523e-09 -1.66045523e-09 -1.66045523e-09] [ 1.78609762e-09 1.78609762e-09 -5.27562908e-10] [-1.78609762e-09 -1.78609762e-09 -5.27562908e-10] [-1.78609762e-09 1.78609762e-09 5.27562908e-10] [ 1.78609762e-09 -1.78609762e-09 5.27562908e-10] [-5.27562908e-10 1.78609762e-09 1.78609762e-09] [-5.27562908e-10 -1.78609762e-09 -1.78609762e-09] [ 5.27562908e-10 -1.78609762e-09 1.78609762e-09] [ 5.27562908e-10 1.78609762e-09 -1.78609762e-09] [ 1.78609762e-09 -5.27562908e-10 1.78609762e-09] [-1.78609762e-09 -5.27562908e-10 -1.78609762e-09] [ 1.78609762e-09 5.27562908e-10 -1.78609762e-09] [-1.78609762e-09 5.27562908e-10 1.78609762e-09] [ 1.78609762e-09 1.78609762e-09 5.27562908e-10] [-1.78609762e-09 -1.78609762e-09 5.27562908e-10] [ 1.78609762e-09 -1.78609762e-09 -5.27562908e-10] [-1.78609762e-09 1.78609762e-09 -5.27562908e-10] [ 1.78609762e-09 -5.27562908e-10 -1.78609762e-09] [-1.78609762e-09 -5.27562908e-10 1.78609762e-09] [-1.78609762e-09 5.27562908e-10 -1.78609762e-09] [ 1.78609762e-09 5.27562908e-10 1.78609762e-09] [-5.27562908e-10 1.78609762e-09 -1.78609762e-09] [-5.27562908e-10 -1.78609762e-09 1.78609762e-09] [ 5.27562908e-10 1.78609762e-09 1.78609762e-09] [ 5.27562908e-10 -1.78609762e-09 -1.78609762e-09] [ 1.78609762e-09 1.78609762e-09 5.27562908e-10] [ 1.78609762e-09 -1.78609762e-09 -5.27562908e-10] [-1.78609762e-09 1.78609762e-09 -5.27562908e-10] [ 5.27562908e-10 1.78609762e-09 1.78609762e-09] [-5.27562908e-10 1.78609762e-09 -1.78609762e-09] [-5.27562908e-10 -1.78609762e-09 1.78609762e-09] [ 1.78609762e-09 5.27562908e-10 1.78609762e-09] [-1.78609762e-09 -5.27562908e-10 1.78609762e-09] [ 1.78609762e-09 -5.27562908e-10 -1.78609762e-09] [-1.78609762e-09 -1.78609762e-09 -5.27562908e-10] [-1.78609762e-09 1.78609762e-09 5.27562908e-10] [ 1.78609762e-09 -1.78609762e-09 5.27562908e-10] [-1.78609762e-09 5.27562908e-10 1.78609762e-09] [ 1.78609762e-09 5.27562908e-10 -1.78609762e-09] [-1.78609762e-09 -5.27562908e-10 -1.78609762e-09] [ 5.27562908e-10 -1.78609762e-09 1.78609762e-09] [ 5.27562908e-10 1.78609762e-09 -1.78609762e-09] [-5.27562908e-10 -1.78609762e-09 -1.78609762e-09] [ 1.78609762e-09 1.78609762e-09 -5.27562908e-10] [-1.78609762e-09 -1.78609762e-09 -5.27562908e-10] [-1.78609762e-09 1.78609762e-09 5.27562908e-10] [-5.27562908e-10 1.78609762e-09 1.78609762e-09] [ 5.27562908e-10 -1.78609762e-09 1.78609762e-09] [ 5.27562908e-10 1.78609762e-09 -1.78609762e-09] [ 1.78609762e-09 -5.27562908e-10 1.78609762e-09] [-1.78609762e-09 -5.27562908e-10 -1.78609762e-09] [-1.78609762e-09 5.27562908e-10 1.78609762e-09] [ 1.78609762e-09 1.78609762e-09 5.27562908e-10] [-1.78609762e-09 -1.78609762e-09 5.27562908e-10] [ 1.78609762e-09 -1.78609762e-09 -5.27562908e-10] [ 1.78609762e-09 -5.27562908e-10 -1.78609762e-09] [-1.78609762e-09 5.27562908e-10 -1.78609762e-09] [ 1.78609762e-09 5.27562908e-10 1.78609762e-09] [-5.27562908e-10 1.78609762e-09 -1.78609762e-09] [-5.27562908e-10 -1.78609762e-09 1.78609762e-09] [ 5.27562908e-10 -1.78609762e-09 -1.78609762e-09] [ 1.78609762e-09 1.78609762e-09 5.27562908e-10] [ 1.78609762e-09 -1.78609762e-09 -5.27562908e-10] [-5.27562908e-10 1.78609762e-09 -1.78609762e-09] [-5.27562908e-10 -1.78609762e-09 1.78609762e-09] [ 1.78609762e-09 5.27562908e-10 1.78609762e-09] [ 1.78609762e-09 -5.27562908e-10 -1.78609762e-09] [-1.78609762e-09 -1.78609762e-09 -5.27562908e-10] [-1.78609762e-09 1.78609762e-09 5.27562908e-10] [-1.78609762e-09 5.27562908e-10 1.78609762e-09] [-1.78609762e-09 -5.27562908e-10 -1.78609762e-09] [ 5.27562908e-10 -1.78609762e-09 1.78609762e-09] [ 5.27562908e-10 1.78609762e-09 -1.78609762e-09] [ 1.78609762e-09 1.78609762e-09 -5.27562908e-10] [ 1.78609762e-09 -1.78609762e-09 5.27562908e-10] [-5.27562908e-10 1.78609762e-09 1.78609762e-09] [-5.27562908e-10 -1.78609762e-09 -1.78609762e-09] [ 1.78609762e-09 -5.27562908e-10 1.78609762e-09] [ 1.78609762e-09 5.27562908e-10 -1.78609762e-09] [-1.78609762e-09 -1.78609762e-09 5.27562908e-10] [-1.78609762e-09 1.78609762e-09 -5.27562908e-10] [-1.78609762e-09 -5.27562908e-10 1.78609762e-09] [-1.78609762e-09 5.27562908e-10 -1.78609762e-09] [ 5.27562908e-10 1.78609762e-09 1.78609762e-09] [ 5.27562908e-10 -1.78609762e-09 -1.78609762e-09] [-1.78609762e-09 1.78609762e-09 -5.27562908e-10] [ 5.27562908e-10 1.78609762e-09 1.78609762e-09] [-1.78609762e-09 -5.27562908e-10 1.78609762e-09] [ 1.78609762e-09 -1.78609762e-09 5.27562908e-10] [ 1.78609762e-09 5.27562908e-10 -1.78609762e-09] [-5.27562908e-10 -1.78609762e-09 -1.78609762e-09] [ 1.78609762e-09 1.78609762e-09 -5.27562908e-10] [-5.27562908e-10 1.78609762e-09 1.78609762e-09] [ 1.78609762e-09 -5.27562908e-10 1.78609762e-09] [-1.78609762e-09 -1.78609762e-09 5.27562908e-10] [-1.78609762e-09 5.27562908e-10 -1.78609762e-09] [ 5.27562908e-10 -1.78609762e-09 -1.78609762e-09]] stress = [-1.80348603e-11 -1.80348603e-11 -1.80348603e-11 -4.53967625e-29 4.24375429e-34 1.67441704e-51] 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