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_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_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 -209.377135 0.3177 BFGS: 1 15:17:35 -209.400958 0.3154 BFGS: 2 15:17:35 -209.453572 0.3020 BFGS: 3 15:17:35 -209.463511 0.2980 BFGS: 4 15:17:36 -209.509745 0.2774 BFGS: 5 15:17:36 -209.537036 0.2582 BFGS: 6 15:17:36 -209.551301 0.2466 BFGS: 7 15:17:36 -209.570035 0.2300 BFGS: 8 15:17:36 -209.591886 0.2068 BFGS: 9 15:17:36 -209.612758 0.2007 BFGS: 10 15:17:36 -209.630415 0.1465 BFGS: 11 15:17:36 -209.641134 0.1450 BFGS: 12 15:17:36 -209.648661 0.1315 BFGS: 13 15:17:37 -209.655689 0.1014 BFGS: 14 15:17:37 -209.659089 0.1029 BFGS: 15 15:17:37 -209.660932 0.0728 BFGS: 16 15:17:37 -209.662370 0.0436 BFGS: 17 15:17:37 -209.663921 0.0406 BFGS: 18 15:17:37 -209.664904 0.0383 BFGS: 19 15:17:37 -209.665225 0.0371 BFGS: 20 15:17:38 -209.665313 0.0363 BFGS: 21 15:17:38 -209.665401 0.0352 BFGS: 22 15:17:38 -209.665567 0.0327 BFGS: 23 15:17:38 -209.665854 0.0285 BFGS: 24 15:17:38 -209.666363 0.0457 BFGS: 25 15:17:38 -209.667214 0.0601 BFGS: 26 15:17:38 -209.668431 0.0614 BFGS: 27 15:17:38 -209.669635 0.0433 BFGS: 28 15:17:38 -209.670446 0.0213 BFGS: 29 15:17:38 -209.670709 0.0206 BFGS: 30 15:17:38 -209.670833 0.0183 BFGS: 31 15:17:38 -209.670905 0.0117 BFGS: 32 15:17:39 -209.670942 0.0039 BFGS: 33 15:17:39 -209.670951 0.0012 BFGS: 34 15:17:39 -209.670952 0.0006 BFGS: 35 15:17:39 -209.670952 0.0003 BFGS: 36 15:17:39 -209.670952 0.0001 BFGS: 37 15:17:39 -209.670952 0.0000 BFGS: 38 15:17:39 -209.670952 0.0000 BFGS: 39 15:17:39 -209.670952 0.0000 BFGS: 40 15:17:39 -209.670952 0.0000 BFGS: 41 15:17:39 -209.670952 0.0000 BFGS: 42 15:17:39 -209.670952 0.0000 Minimization converged after 42 steps. Maximum force component: 4.2835455328428914e-09 eV/Angstrom Maximum stress component: 2.360217792792334e-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 6.14561967e-01] [6.66666663e-01 3.33333337e-01 6.14561967e-01] [6.66666663e-01 3.33333337e-01 3.85438033e-01] [3.33333330e-01 6.66666670e-01 3.85438033e-01] [7.62196147e-01 3.33333361e-09 4.18811589e-36] [9.99999997e-01 7.62196154e-01 0.00000000e+00] [2.37803846e-01 2.37803853e-01 0.00000000e+00] [2.37803846e-01 3.33333361e-09 1.51572214e-37] [9.99999997e-01 2.37803853e-01 2.86300113e-36] [7.62196147e-01 7.62196154e-01 2.95474419e-36] [8.67213407e-01 7.34426824e-01 5.00000000e-01] [2.65573176e-01 1.32786593e-01 5.00000000e-01] [8.67213407e-01 1.32786593e-01 5.00000000e-01] [1.32786587e-01 2.65573183e-01 5.00000000e-01] [7.34426817e-01 8.67213413e-01 5.00000000e-01] [1.32786587e-01 8.67213413e-01 5.00000000e-01] [3.81051241e-01 3.33333361e-09 8.16661799e-01] [9.99999997e-01 3.81051248e-01 8.16661799e-01] [6.18948752e-01 6.18948759e-01 8.16661799e-01] [6.18948752e-01 3.33333361e-09 8.16661799e-01] [9.99999997e-01 6.18948759e-01 8.16661799e-01] [3.81051241e-01 3.81051248e-01 8.16661799e-01] [9.99999997e-01 3.81051248e-01 1.83338201e-01] [3.81051241e-01 3.33333361e-09 1.83338201e-01] [6.18948752e-01 6.18948759e-01 1.83338201e-01] [9.99999997e-01 6.18948759e-01 1.83338201e-01] [6.18948752e-01 3.33333361e-09 1.83338201e-01] [3.81051241e-01 3.81051248e-01 1.83338201e-01] [7.91664314e-01 5.83328637e-01 6.89759232e-01] [4.16671363e-01 2.08335686e-01 6.89759232e-01] [7.91664314e-01 2.08335686e-01 6.89759232e-01] [2.08335680e-01 4.16671369e-01 6.89759232e-01] [5.83328631e-01 7.91664320e-01 6.89759232e-01] [2.08335680e-01 7.91664320e-01 6.89759232e-01] [5.83328631e-01 7.91664320e-01 3.10240768e-01] [2.08335680e-01 4.16671369e-01 3.10240768e-01] [2.08335680e-01 7.91664320e-01 3.10240768e-01] [4.16671363e-01 2.08335686e-01 3.10240768e-01] [7.91664314e-01 5.83328637e-01 3.10240768e-01] [7.91664314e-01 2.08335686e-01 3.10240768e-01]] cellpar = Cell([[10.13260074035518, -2.6532525694372483e-18, -9.480475054184865e-38], [-5.06630037017759, 8.775089647552596, 4.460396334848e-37], [-1.816928319525204e-37, -3.070767634780028e-36, 10.205199489628392]]) forces = [[-1.66525262e-31 -5.76860430e-31 4.28354553e-09] [ 8.32626312e-32 1.44215108e-31 4.28354553e-09] [ 8.69697181e-47 -5.76860430e-31 -4.28354553e-09] [ 2.49787894e-31 7.21075538e-31 -4.28354553e-09] [-1.81389555e-10 4.76416262e-29 -1.04823996e-32] [ 9.06947774e-11 -1.57087963e-10 2.62059990e-33] [ 9.06947774e-11 1.57087963e-10 6.28765908e-48] [ 1.81389555e-10 -4.72810884e-29 -1.69715475e-48] [-9.06947774e-11 1.57087963e-10 7.86179971e-33] [-9.06947774e-11 -1.57087963e-10 6.55149976e-34] [-5.40617009e-26 4.50926777e-10 2.04848294e-47] [-3.90514044e-10 -2.25463389e-10 -6.58860581e-48] [ 3.90514044e-10 -2.25463389e-10 -1.38962236e-47] [ 2.13215021e-26 -4.50926777e-10 -2.04848294e-47] [ 3.90514044e-10 2.25463389e-10 6.58860581e-48] [-3.90514044e-10 2.25463389e-10 1.38962236e-47] [ 1.51379628e-09 -3.96247982e-28 9.29254720e-11] [-7.56898141e-10 1.31098604e-09 9.29254720e-11] [-7.56898141e-10 -1.31098604e-09 9.29254720e-11] [-1.51379628e-09 3.96247982e-28 9.29254720e-11] [ 7.56898141e-10 -1.31098604e-09 9.29254720e-11] [ 7.56898141e-10 1.31098604e-09 9.29254720e-11] [-7.56898141e-10 1.31098604e-09 -9.29254720e-11] [ 1.51379628e-09 -3.96247982e-28 -9.29254720e-11] [-7.56898141e-10 -1.31098604e-09 -9.29254720e-11] [ 7.56898141e-10 -1.31098604e-09 -9.29254720e-11] [-1.51379628e-09 3.96247982e-28 -9.29254720e-11] [ 7.56898141e-10 1.31098604e-09 -9.29254720e-11] [ 2.25787615e-25 -1.76813911e-09 -3.99736681e-10] [ 1.53125339e-09 8.84069557e-10 -3.99736681e-10] [-1.53125339e-09 8.84069557e-10 -3.99736681e-10] [-2.25787615e-25 1.76813911e-09 -3.99736681e-10] [-1.53125339e-09 -8.84069557e-10 -3.99736681e-10] [ 1.53125339e-09 -8.84069557e-10 -3.99736681e-10] [-1.53125339e-09 -8.84069557e-10 3.99736681e-10] [-4.87709206e-25 1.76813911e-09 3.99736681e-10] [ 1.53125339e-09 -8.84069557e-10 3.99736681e-10] [ 1.53125339e-09 8.84069557e-10 3.99736681e-10] [-1.11968333e-25 -1.76813911e-09 3.99736681e-10] [-1.53125339e-09 8.84069557e-10 3.99736681e-10]] stress = [-5.53595917e-13 -5.53595917e-13 -2.36021779e-11 1.83521156e-34 2.99846253e-48 2.12367454e-28] energy per atom = -5.241773789945209 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0