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: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_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 15:17:35 -181.716211 0.2689 BFGS: 1 15:17:35 -181.722787 0.2680 BFGS: 2 15:17:35 -181.739015 0.2584 BFGS: 3 15:17:35 -181.745706 0.2491 BFGS: 4 15:17:36 -181.770755 0.2076 BFGS: 5 15:17:36 -181.792091 0.1733 BFGS: 6 15:17:36 -181.810085 0.1549 BFGS: 7 15:17:36 -181.823995 0.1528 BFGS: 8 15:17:36 -181.833429 0.1272 BFGS: 9 15:17:36 -181.840776 0.1602 BFGS: 10 15:17:36 -181.847822 0.1269 BFGS: 11 15:17:36 -181.850253 0.0602 BFGS: 12 15:17:36 -181.850950 0.0353 BFGS: 13 15:17:36 -181.851191 0.0232 BFGS: 14 15:17:37 -181.851397 0.0138 BFGS: 15 15:17:37 -181.851545 0.0152 BFGS: 16 15:17:37 -181.851640 0.0131 BFGS: 17 15:17:37 -181.851692 0.0087 BFGS: 18 15:17:37 -181.851720 0.0054 BFGS: 19 15:17:37 -181.851733 0.0047 BFGS: 20 15:17:37 -181.851739 0.0046 BFGS: 21 15:17:37 -181.851742 0.0046 BFGS: 22 15:17:38 -181.851744 0.0046 BFGS: 23 15:17:38 -181.851745 0.0047 BFGS: 24 15:17:38 -181.851747 0.0048 BFGS: 25 15:17:38 -181.851750 0.0049 BFGS: 26 15:17:38 -181.851755 0.0048 BFGS: 27 15:17:38 -181.851766 0.0063 BFGS: 28 15:17:38 -181.851784 0.0086 BFGS: 29 15:17:38 -181.851804 0.0079 BFGS: 30 15:17:38 -181.851818 0.0040 BFGS: 31 15:17:38 -181.851822 0.0013 BFGS: 32 15:17:38 -181.851823 0.0007 BFGS: 33 15:17:38 -181.851823 0.0004 BFGS: 34 15:17:38 -181.851823 0.0001 BFGS: 35 15:17:38 -181.851823 0.0000 BFGS: 36 15:17:38 -181.851823 0.0000 BFGS: 37 15:17:38 -181.851823 0.0000 BFGS: 38 15:17:38 -181.851823 0.0000 BFGS: 39 15:17:39 -181.851823 0.0000 BFGS: 40 15:17:39 -181.851823 0.0000 Minimization converged after 40 steps. Maximum force component: 1.724465182926202e-09 eV/Angstrom Maximum stress component: 2.044062349088738e-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 6.12737078e-01] [6.66666663e-01 3.33333337e-01 6.12737078e-01] [6.66666663e-01 3.33333337e-01 3.87262922e-01] [3.33333330e-01 6.66666670e-01 3.87262922e-01] [7.59443803e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.59443810e-01 1.42045361e-36] [2.40556190e-01 2.40556197e-01 1.08378749e-36] [2.40556190e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.40556197e-01 1.82581321e-36] [7.59443803e-01 7.59443810e-01 6.04826934e-37] [8.67382303e-01 7.34764617e-01 5.00000000e-01] [2.65235383e-01 1.32617697e-01 5.00000000e-01] [8.67382303e-01 1.32617697e-01 5.00000000e-01] [1.32617690e-01 2.65235390e-01 5.00000000e-01] [7.34764610e-01 8.67382310e-01 5.00000000e-01] [1.32617690e-01 8.67382310e-01 5.00000000e-01] [3.80662940e-01 3.33333361e-09 8.14330218e-01] [9.99999997e-01 3.80662947e-01 8.14330218e-01] [6.19337053e-01 6.19337060e-01 8.14330218e-01] [6.19337053e-01 3.33333361e-09 8.14330218e-01] [9.99999997e-01 6.19337060e-01 8.14330218e-01] [3.80662940e-01 3.80662947e-01 8.14330218e-01] [9.99999997e-01 3.80662947e-01 1.85669782e-01] [3.80662940e-01 3.33333361e-09 1.85669782e-01] [6.19337053e-01 6.19337060e-01 1.85669782e-01] [9.99999997e-01 6.19337060e-01 1.85669782e-01] [6.19337053e-01 3.33333361e-09 1.85669782e-01] [3.80662940e-01 3.80662947e-01 1.85669782e-01] [7.91001173e-01 5.82002356e-01 6.87917292e-01] [4.17997644e-01 2.08998827e-01 6.87917292e-01] [7.91001173e-01 2.08998827e-01 6.87917292e-01] [2.08998820e-01 4.17997650e-01 6.87917292e-01] [5.82002350e-01 7.91001180e-01 6.87917292e-01] [2.08998820e-01 7.91001180e-01 6.87917292e-01] [5.82002350e-01 7.91001180e-01 3.12082708e-01] [2.08998820e-01 4.17997650e-01 3.12082708e-01] [2.08998820e-01 7.91001180e-01 3.12082708e-01] [4.17997644e-01 2.08998827e-01 3.12082708e-01] [7.91001173e-01 5.82002356e-01 3.12082708e-01] [7.91001173e-01 2.08998827e-01 3.12082708e-01]] cellpar = Cell([[10.135430834614242, 5.8240443113813236e-18, 8.051341984924106e-37], [-5.067715417307121, 8.777540581076044, 7.41851835837905e-37], [-6.534109245068658e-37, 2.5087657648923668e-39, 10.300397948227978]]) forces = [[-5.63947293e-47 -5.77021551e-31 5.97481627e-10] [-3.33143548e-31 -4.59090291e-50 5.97481627e-10] [-7.49572982e-31 4.32766163e-31 -5.97481627e-10] [ 9.99430643e-31 4.28772435e-49 -5.97481627e-10] [-4.21341519e-10 -2.42058126e-28 -3.34703548e-47] [ 2.10670760e-10 -3.64892459e-10 -4.23207357e-32] [ 2.10670760e-10 3.64892459e-10 4.23207357e-32] [ 4.21341519e-10 2.42058126e-28 4.23207357e-32] [-2.10670760e-10 3.64892459e-10 4.23207357e-32] [-2.10670760e-10 -3.64892459e-10 -4.23207357e-32] [ 5.12167047e-26 1.72446518e-09 2.24836398e-46] [-1.49343066e-09 -8.62232591e-10 -2.31052731e-46] [ 1.49343066e-09 -8.62232591e-10 6.21633304e-48] [ 2.10778042e-25 -1.72446518e-09 -2.24836398e-46] [ 1.49343066e-09 8.62232591e-10 2.31052731e-46] [-1.49343066e-09 8.62232591e-10 -6.21633304e-48] [-9.15975644e-10 -5.26267880e-28 -6.50903853e-10] [ 4.57987822e-10 -7.93258177e-10 -6.50903853e-10] [ 4.57987822e-10 7.93258177e-10 -6.50903853e-10] [ 9.15975644e-10 5.26592454e-28 -6.50903853e-10] [-4.57987822e-10 7.93258177e-10 -6.50903853e-10] [-4.57987822e-10 -7.93258177e-10 -6.50903853e-10] [ 4.57987822e-10 -7.93258177e-10 6.50903853e-10] [-9.15975644e-10 -5.26267880e-28 6.50903853e-10] [ 4.57987822e-10 7.93258177e-10 6.50903853e-10] [-4.57987822e-10 7.93258177e-10 6.50903853e-10] [ 9.15975644e-10 5.26267880e-28 6.50903853e-10] [-4.57987822e-10 -7.93258177e-10 6.50903853e-10] [-4.80818358e-26 2.07401314e-10 1.59831856e-09] [-1.79614807e-10 -1.03700657e-10 1.59831856e-09] [ 1.79614807e-10 -1.03700657e-10 1.59831856e-09] [-1.04217920e-27 -2.07401314e-10 1.59831856e-09] [ 1.79614807e-10 1.03700657e-10 1.59831856e-09] [-1.79614807e-10 1.03700657e-10 1.59831856e-09] [ 1.79614807e-10 1.03700657e-10 -1.59831856e-09] [-2.68915733e-26 -2.07401314e-10 -1.59831856e-09] [-1.79614807e-10 1.03700657e-10 -1.59831856e-09] [-1.79614807e-10 -1.03700657e-10 -1.59831856e-09] [ 1.04217920e-27 2.07401314e-10 -1.59831856e-09] [ 1.79614807e-10 -1.03700657e-10 -1.59831856e-09]] stress = [2.04406235e-11 2.04406235e-11 1.51259816e-11 1.81774244e-34 7.85452744e-49 5.67371272e-27] energy per atom = -4.546295572741441 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0