element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:25:54 -182.499564 0.337485 BFGS: 1 15:25:55 -182.519674 0.337952 BFGS: 2 15:25:55 -182.547668 0.330748 BFGS: 3 15:25:55 -182.553267 0.322363 BFGS: 4 15:25:55 -182.582104 0.269623 BFGS: 5 15:25:55 -182.604617 0.217435 BFGS: 6 15:25:55 -182.623534 0.184212 BFGS: 7 15:25:55 -182.639583 0.170636 BFGS: 8 15:25:55 -182.652729 0.131667 BFGS: 9 15:25:55 -182.662206 0.134286 BFGS: 10 15:25:55 -182.667460 0.101202 BFGS: 11 15:25:55 -182.673545 0.105684 BFGS: 12 15:25:55 -182.677173 0.083775 BFGS: 13 15:25:55 -182.679589 0.080146 BFGS: 14 15:25:55 -182.680505 0.077383 BFGS: 15 15:25:55 -182.680944 0.076090 BFGS: 16 15:25:56 -182.681354 0.074874 BFGS: 17 15:25:56 -182.681882 0.072664 BFGS: 18 15:25:57 -182.682399 0.069557 BFGS: 19 15:25:57 -182.682886 0.066072 BFGS: 20 15:25:58 -182.683520 0.061667 BFGS: 21 15:25:58 -182.684703 0.053946 BFGS: 22 15:25:59 -182.686828 0.059191 BFGS: 23 15:25:59 -182.689113 0.057787 BFGS: 24 15:26:00 -182.691421 0.043979 BFGS: 25 15:26:00 -182.693093 0.027037 BFGS: 26 15:26:01 -182.693407 0.018847 BFGS: 27 15:26:01 -182.693623 0.016042 BFGS: 28 15:26:02 -182.693693 0.010374 BFGS: 29 15:26:02 -182.693727 0.002271 BFGS: 30 15:26:03 -182.693730 0.000961 BFGS: 31 15:26:03 -182.693730 0.000290 BFGS: 32 15:26:03 -182.693730 0.000100 BFGS: 33 15:26:04 -182.693730 0.000021 BFGS: 34 15:26:04 -182.693730 0.000011 BFGS: 35 15:26:04 -182.693730 0.000004 BFGS: 36 15:26:05 -182.693730 0.000001 BFGS: 37 15:26:05 -182.693730 0.000000 BFGS: 38 15:26:06 -182.693730 0.000000 BFGS: 39 15:26:06 -182.693730 0.000000 Minimization converged after 39 steps. Maximum force component: 2.8420964433643113e-09 eV/Angstrom Maximum stress component: 1.873636214031509e-11 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'] basis = [[3.33333330e-01 6.66666670e-01 6.12009824e-01] [6.66666663e-01 3.33333337e-01 6.12009824e-01] [6.66666663e-01 3.33333337e-01 3.87990176e-01] [3.33333330e-01 6.66666670e-01 3.87990176e-01] [7.57296537e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.57296544e-01 9.95071247e-37] [2.42703456e-01 2.42703463e-01 3.12698349e-36] [2.42703456e-01 3.33333361e-09 2.23284855e-37] [9.99999997e-01 2.42703463e-01 0.00000000e+00] [7.57296537e-01 7.57296544e-01 0.00000000e+00] [8.66713242e-01 7.33426495e-01 5.00000000e-01] [2.66573505e-01 1.33286758e-01 5.00000000e-01] [8.66713242e-01 1.33286758e-01 5.00000000e-01] [1.33286751e-01 2.66573512e-01 5.00000000e-01] [7.33426488e-01 8.66713249e-01 5.00000000e-01] [1.33286751e-01 8.66713249e-01 5.00000000e-01] [3.79778090e-01 3.33333361e-09 8.12941314e-01] [9.99999997e-01 3.79778097e-01 8.12941314e-01] [6.20221903e-01 6.20221910e-01 8.12941314e-01] [6.20221903e-01 3.33333361e-09 8.12941314e-01] [9.99999997e-01 6.20221910e-01 8.12941314e-01] [3.79778090e-01 3.79778097e-01 8.12941314e-01] [9.99999997e-01 3.79778097e-01 1.87058686e-01] [3.79778090e-01 3.33333361e-09 1.87058686e-01] [6.20221903e-01 6.20221910e-01 1.87058686e-01] [9.99999997e-01 6.20221910e-01 1.87058686e-01] [6.20221903e-01 3.33333361e-09 1.87058686e-01] [3.79778090e-01 3.79778097e-01 1.87058686e-01] [7.91471470e-01 5.82942950e-01 6.87212621e-01] [4.17057050e-01 2.08528530e-01 6.87212621e-01] [7.91471470e-01 2.08528530e-01 6.87212621e-01] [2.08528523e-01 4.17057056e-01 6.87212621e-01] [5.82942944e-01 7.91471477e-01 6.87212621e-01] [2.08528523e-01 7.91471477e-01 6.87212621e-01] [5.82942944e-01 7.91471477e-01 3.12787379e-01] [2.08528523e-01 4.17057056e-01 3.12787379e-01] [2.08528523e-01 7.91471477e-01 3.12787379e-01] [4.17057050e-01 2.08528530e-01 3.12787379e-01] [7.91471470e-01 5.82942950e-01 3.12787379e-01] [7.91471470e-01 2.08528530e-01 3.12787379e-01]] cellpar = Cell([[10.089257637020092, 1.0076508619563216e-17, -5.3840678192276286e-37], [-5.044628818510046, 8.73755341898557, 3.2451667484912464e-37], [5.159502484958558e-37, -9.655375890402694e-37, 10.406165901555925]]) forces = [[ 1.40914567e-46 -2.63704324e-46 2.84209644e-09] [ 5.69981966e-32 -9.87237725e-32 2.84209644e-09] [ 5.38892041e-31 2.15397322e-31 -2.84209644e-09] [ 1.65812936e-31 2.63869928e-46 -2.84209644e-09] [-9.39254924e-10 -9.37951386e-28 -4.27552992e-32] [ 4.69627462e-10 -8.13418624e-10 -8.55105985e-32] [ 4.69627462e-10 8.13418624e-10 -1.99120038e-47] [ 9.39254924e-10 9.37960361e-28 -2.56531795e-31] [-4.69627462e-10 8.13418624e-10 -8.55105985e-32] [-4.69627462e-10 -8.13418624e-10 1.99120038e-47] [ 1.32719606e-25 -8.54661768e-10 -5.41045608e-48] [ 7.40158803e-10 4.27330884e-10 -3.67928732e-47] [-7.40158803e-10 4.27330884e-10 4.22033292e-47] [-1.32719606e-25 8.54661768e-10 5.41045608e-48] [-7.40158803e-10 -4.27330884e-10 3.67928732e-47] [ 7.40158803e-10 -4.27330884e-10 -4.22033292e-47] [-3.51542596e-10 -3.50093192e-28 -1.10144818e-09] [ 1.75771298e-10 -3.04444819e-10 -1.10144818e-09] [ 1.75771298e-10 3.04444819e-10 -1.10144818e-09] [ 3.51542596e-10 3.51098379e-28 -1.10144818e-09] [-1.75771298e-10 3.04444819e-10 -1.10144818e-09] [-1.75771298e-10 -3.04444819e-10 -1.10144818e-09] [ 1.75771298e-10 -3.04444819e-10 1.10144818e-09] [-3.51542596e-10 -3.51385576e-28 1.10144818e-09] [ 1.75771298e-10 3.04444819e-10 1.10144818e-09] [-1.75771298e-10 3.04444819e-10 1.10144818e-09] [ 3.51542596e-10 3.50236790e-28 1.10144818e-09] [-1.75771298e-10 -3.04444819e-10 1.10144818e-09] [-3.40059932e-27 5.43101832e-10 1.13293583e-10] [-4.70339983e-10 -2.71550916e-10 1.13293583e-10] [ 4.70339983e-10 -2.71550916e-10 1.13293583e-10] [ 3.40059932e-27 -5.43101832e-10 1.13293583e-10] [ 4.70339983e-10 2.71550916e-10 1.13293583e-10] [-4.70339983e-10 2.71550916e-10 1.13293583e-10] [ 4.70339983e-10 2.71550916e-10 -1.13293583e-10] [ 3.40059932e-27 -5.43101832e-10 -1.13293583e-10] [-4.70339983e-10 2.71550916e-10 -1.13293583e-10] [-4.70339983e-10 -2.71550916e-10 -1.13293583e-10] [-3.40059932e-27 5.43101832e-10 -1.13293583e-10] [ 4.70339983e-10 -2.71550916e-10 -1.13293583e-10]] stress = [ 1.87363621e-11 1.87363621e-11 1.17799953e-11 -9.03750626e-34 -3.13068400e-34 -8.52984406e-28] energy per atom = -4.567343260290028 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0