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 16:10:24 -182.499564 0.337485 BFGS: 1 16:10:24 -182.519674 0.337952 BFGS: 2 16:10:25 -182.547668 0.330748 BFGS: 3 16:10:25 -182.553267 0.322363 BFGS: 4 16:10:25 -182.582104 0.269623 BFGS: 5 16:10:25 -182.604617 0.217435 BFGS: 6 16:10:25 -182.623534 0.184212 BFGS: 7 16:10:25 -182.639583 0.170636 BFGS: 8 16:10:25 -182.652729 0.131667 BFGS: 9 16:10:25 -182.662206 0.134286 BFGS: 10 16:10:25 -182.667460 0.101202 BFGS: 11 16:10:25 -182.673545 0.105684 BFGS: 12 16:10:26 -182.677173 0.083775 BFGS: 13 16:10:26 -182.679589 0.080146 BFGS: 14 16:10:26 -182.680505 0.077383 BFGS: 15 16:10:26 -182.680944 0.076090 BFGS: 16 16:10:26 -182.681354 0.074874 BFGS: 17 16:10:26 -182.681882 0.072664 BFGS: 18 16:10:26 -182.682399 0.069557 BFGS: 19 16:10:26 -182.682886 0.066072 BFGS: 20 16:10:26 -182.683520 0.061667 BFGS: 21 16:10:26 -182.684703 0.053946 BFGS: 22 16:10:26 -182.686828 0.059191 BFGS: 23 16:10:26 -182.689113 0.057787 BFGS: 24 16:10:26 -182.691421 0.043979 BFGS: 25 16:10:26 -182.693093 0.027037 BFGS: 26 16:10:26 -182.693407 0.018847 BFGS: 27 16:10:26 -182.693623 0.016042 BFGS: 28 16:10:26 -182.693693 0.010374 BFGS: 29 16:10:26 -182.693727 0.002271 BFGS: 30 16:10:27 -182.693730 0.000961 BFGS: 31 16:10:27 -182.693730 0.000290 BFGS: 32 16:10:27 -182.693730 0.000100 BFGS: 33 16:10:27 -182.693730 0.000021 BFGS: 34 16:10:27 -182.693730 0.000011 BFGS: 35 16:10:27 -182.693730 0.000004 BFGS: 36 16:10:27 -182.693730 0.000001 BFGS: 37 16:10:27 -182.693730 0.000000 BFGS: 38 16:10:27 -182.693730 0.000000 BFGS: 39 16:10:27 -182.693730 0.000000 Minimization converged after 39 steps. Maximum force component: 2.842100275585417e-09 eV/Angstrom Maximum stress component: 1.873635342660865e-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 1.88302212e-36] [9.99999997e-01 7.57296544e-01 0.00000000e+00] [2.42703456e-01 2.42703463e-01 1.95242803e-37] [2.42703456e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.42703463e-01 0.00000000e+00] [7.57296537e-01 7.57296544e-01 1.62456624e-36] [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([[10.089257637020097, 4.560632817993654e-19, -1.1532033316652965e-37], [-5.0446288185100485, 8.737553418985566, 4.482423835265413e-37], [4.917487479155169e-37, 2.5351399217840145e-36, 10.406165901555925]]) forces = [[-3.31625871e-31 6.92374689e-46 2.84210028e-09] [ 1.11923732e-30 -7.89790180e-31 2.84210028e-09] [ 2.81881991e-30 -8.61589287e-31 -2.84210028e-09] [ 3.31625871e-31 5.74392858e-31 -2.84210028e-09] [-9.39247813e-10 -4.23848866e-29 -1.71021197e-31] [ 4.69623907e-10 -8.13412467e-10 -4.17286082e-47] [ 4.69623907e-10 8.13412467e-10 3.09929946e-47] [ 9.39247813e-10 4.23848866e-29 -1.07356135e-47] [-4.69623907e-10 8.13412467e-10 4.17286082e-47] [-4.69623907e-10 -8.13412467e-10 -3.09929946e-47] [-1.93062105e-26 -8.54673901e-10 -4.27552992e-32] [ 7.40169310e-10 4.27336951e-10 2.40498558e-32] [-7.40169310e-10 4.27336951e-10 4.80997116e-32] [ 1.22703787e-25 8.54673901e-10 3.82052516e-47] [-7.40169310e-10 -4.27336951e-10 2.13776496e-32] [ 7.40169310e-10 -4.27336951e-10 -2.75627697e-47] [-3.51532042e-10 -1.63928468e-29 -1.10143986e-09] [ 1.75766021e-10 -3.04435678e-10 -1.10143986e-09] [ 1.75766021e-10 3.04435678e-10 -1.10143986e-09] [ 3.51532042e-10 1.56030566e-29 -1.10143986e-09] [-1.75766021e-10 3.04435678e-10 -1.10143986e-09] [-1.75766021e-10 -3.04435678e-10 -1.10143986e-09] [ 1.75766021e-10 -3.04435678e-10 1.10143986e-09] [-3.51532042e-10 -1.53158602e-29 1.10143986e-09] [ 1.75766021e-10 3.04435678e-10 1.10143986e-09] [-1.75766021e-10 3.04435678e-10 1.10143986e-09] [ 3.51532042e-10 1.61774494e-29 1.10143986e-09] [-1.75766021e-10 -3.04435678e-10 1.10143986e-09] [ 6.86584772e-26 5.43109091e-10 1.13273425e-10] [-4.70346270e-10 -2.71554546e-10 1.13273425e-10] [ 4.70346270e-10 -2.71554546e-10 1.13273425e-10] [-1.33858776e-25 -5.43109091e-10 1.13273425e-10] [ 4.70346270e-10 2.71554546e-10 1.13273425e-10] [-4.70346270e-10 2.71554546e-10 1.13273425e-10] [ 4.70346270e-10 2.71554546e-10 -1.13273425e-10] [-3.45817783e-27 -5.43109091e-10 -1.13273425e-10] [-4.70346270e-10 2.71554546e-10 -1.13273425e-10] [-4.70346270e-10 -2.71554546e-10 -1.13273425e-10] [ 6.86584772e-26 5.43109091e-10 -1.13273425e-10] [ 4.70346270e-10 -2.71554546e-10 -1.13273425e-10]] stress = [ 1.87363534e-11 1.87363534e-11 1.17800489e-11 -3.61500250e-34 3.13068400e-34 3.39688124e-27] energy per atom = -4.567343260290029 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0