element(s): ['Co'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0.39891892 0.39891892 0. ] [0.46202824 0.13579192 0. ] [0.73936315 0.06216105 0. ] [0.17883161 0.17883161 0.25183335]] spacegroup = 136 cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]] ========================================= Step Time Energy fmax BFGS: 0 17:36:14 -243.592265 6.9442 BFGS: 1 17:36:14 -245.060521 6.8605 BFGS: 2 17:36:14 -246.106205 6.7044 BFGS: 3 17:36:14 -247.066075 6.5327 BFGS: 4 17:36:14 -247.990712 6.3606 BFGS: 5 17:36:14 -248.887105 6.1805 BFGS: 6 17:36:14 -249.760711 5.9949 BFGS: 7 17:36:14 -250.611066 5.8061 BFGS: 8 17:36:14 -251.438106 5.6126 BFGS: 9 17:36:14 -252.240071 5.4111 BFGS: 10 17:36:15 -253.015532 5.2064 BFGS: 11 17:36:15 -253.762879 4.9917 BFGS: 12 17:36:15 -254.481040 4.7706 BFGS: 13 17:36:15 -255.168046 4.5391 BFGS: 14 17:36:15 -255.823414 4.2970 BFGS: 15 17:36:15 -256.445663 4.0462 BFGS: 16 17:36:15 -257.034095 3.7842 BFGS: 17 17:36:15 -257.587163 3.5091 BFGS: 18 17:36:15 -258.103699 3.2245 BFGS: 19 17:36:15 -258.582721 2.9273 BFGS: 20 17:36:15 -259.023083 2.6207 BFGS: 21 17:36:15 -259.423779 2.3004 BFGS: 22 17:36:15 -259.783652 1.9693 BFGS: 23 17:36:15 -260.101158 1.6242 BFGS: 24 17:36:15 -260.375793 1.2697 BFGS: 25 17:36:15 -260.606313 0.9017 BFGS: 26 17:36:15 -260.792673 0.5207 BFGS: 27 17:36:15 -260.934601 0.3719 BFGS: 28 17:36:15 -261.034135 0.4465 BFGS: 29 17:36:15 -261.096348 0.7624 BFGS: 30 17:36:15 -261.136358 0.8597 BFGS: 31 17:36:15 -261.222763 0.8026 BFGS: 32 17:36:15 -261.341621 0.6692 BFGS: 33 17:36:15 -261.374929 0.6755 BFGS: 34 17:36:15 -261.380903 0.0444 BFGS: 35 17:36:15 -261.380992 0.0341 BFGS: 36 17:36:15 -261.381014 0.0066 BFGS: 37 17:36:15 -261.381017 0.0008 BFGS: 38 17:36:15 -261.381017 0.0005 BFGS: 39 17:36:15 -261.381017 0.0004 BFGS: 40 17:36:15 -261.381017 0.0003 BFGS: 41 17:36:15 -261.381017 0.0002 BFGS: 42 17:36:15 -261.381017 0.0001 BFGS: 43 17:36:15 -261.381017 0.0000 BFGS: 44 17:36:15 -261.381017 0.0000 BFGS: 45 17:36:15 -261.381017 0.0000 BFGS: 46 17:36:15 -261.381017 0.0000 BFGS: 47 17:36:15 -261.381017 0.0000 BFGS: 48 17:36:16 -261.381017 0.0000 Minimization converged after 48 steps. Maximum force component: 5.073654972326589e-09 eV/Angstrom Maximum stress component: 1.4753718328785621e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[4.02257307e-01 4.02257307e-01 0.00000000e+00] [5.97742693e-01 5.97742693e-01 5.23613962e-33] [9.77426935e-02 9.02257307e-01 5.00000000e-01] [9.02257307e-01 9.77426935e-02 5.00000000e-01] [4.81628269e-01 1.36678240e-01 2.06911969e-33] [5.18371731e-01 8.63321760e-01 0.00000000e+00] [3.63321760e-01 9.81628269e-01 5.00000000e-01] [6.36678240e-01 1.83717305e-02 5.00000000e-01] [1.83717305e-02 6.36678240e-01 5.00000000e-01] [9.81628269e-01 3.63321760e-01 5.00000000e-01] [1.36678240e-01 4.81628269e-01 2.36470821e-33] [8.63321760e-01 5.18371731e-01 0.00000000e+00] [7.60010170e-01 3.84809305e-02 2.00577929e-34] [2.39989830e-01 9.61519070e-01 0.00000000e+00] [4.61519070e-01 2.60010170e-01 5.00000000e-01] [5.38480930e-01 7.39989830e-01 5.00000000e-01] [7.39989830e-01 5.38480930e-01 5.00000000e-01] [2.60010170e-01 4.61519070e-01 5.00000000e-01] [3.84809305e-02 7.60010170e-01 0.00000000e+00] [9.61519070e-01 2.39989830e-01 7.60084783e-33] [2.09775521e-01 2.09775521e-01 2.51105024e-01] [7.90224479e-01 7.90224479e-01 2.51105024e-01] [2.90224479e-01 7.09775521e-01 7.51105024e-01] [7.09775521e-01 2.90224479e-01 7.51105024e-01] [2.90224479e-01 7.09775521e-01 2.48894976e-01] [7.09775521e-01 2.90224479e-01 2.48894976e-01] [2.09775521e-01 2.09775521e-01 7.48894976e-01] [7.90224479e-01 7.90224479e-01 7.48894976e-01]] cellpar = Cell([[8.389625361782155, -1.2576031469429198e-35, 4.3942922344674354e-32], [-2.2139078437370252e-36, 8.389625361782157, 8.353003872343847e-18], [-6.039843732948489e-32, 4.4803329785641286e-18, 4.560904225887667]]) forces = [[ 4.19302742e-09 4.19302742e-09 4.17472447e-27] [-4.19302742e-09 -4.19302742e-09 -4.17472447e-27] [-4.19302742e-09 4.19302742e-09 4.17472447e-27] [ 4.19302742e-09 -4.19302742e-09 -4.17472447e-27] [-3.45399784e-10 -5.07365497e-09 -5.05150800e-27] [ 3.45399784e-10 5.07365497e-09 5.05145178e-27] [ 5.07365497e-09 -3.45399784e-10 -3.43892083e-28] [-5.07365497e-09 3.45399784e-10 3.43892083e-28] [ 3.45399784e-10 -5.07365497e-09 -5.05139556e-27] [-3.45399784e-10 5.07365497e-09 5.05150800e-27] [-5.07365497e-09 -3.45399784e-10 -3.43892083e-28] [ 5.07365497e-09 3.45399784e-10 3.43920191e-28] [ 4.70835330e-10 2.63344088e-09 2.62183323e-27] [-4.70835330e-10 -2.63344088e-09 -2.62183323e-27] [-2.63344088e-09 4.70835330e-10 4.68780091e-28] [ 2.63344088e-09 -4.70835330e-10 -4.68780091e-28] [-4.70835330e-10 2.63344088e-09 2.62194567e-27] [ 4.70835330e-10 -2.63344088e-09 -2.62194567e-27] [ 2.63344088e-09 4.70835330e-10 4.68836308e-28] [-2.63344088e-09 -4.70835330e-10 -4.68836308e-28] [ 1.21293238e-09 1.21293238e-09 -1.28475556e-09] [-1.21293238e-09 -1.21293238e-09 -1.28475556e-09] [-1.21293238e-09 1.21293238e-09 -1.28475556e-09] [ 1.21293238e-09 -1.21293238e-09 -1.28475556e-09] [-1.21293238e-09 1.21293238e-09 1.28475556e-09] [ 1.21293238e-09 -1.21293238e-09 1.28475556e-09] [ 1.21293238e-09 1.21293238e-09 1.28475556e-09] [-1.21293238e-09 -1.21293238e-09 1.28475556e-09]] stress = [ 6.51321027e-11 6.51321027e-11 -1.47537183e-10 2.86318356e-26 -1.28850744e-33 3.76359541e-49] energy per atom = -9.335036312265606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0