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 14:23:40 -209.377135 0.317701 BFGS: 1 14:23:40 -209.400958 0.315431 BFGS: 2 14:23:40 -209.453572 0.301972 BFGS: 3 14:23:40 -209.463511 0.297982 BFGS: 4 14:23:40 -209.509745 0.277402 BFGS: 5 14:23:40 -209.537036 0.258202 BFGS: 6 14:23:40 -209.551301 0.246579 BFGS: 7 14:23:40 -209.570035 0.229956 BFGS: 8 14:23:40 -209.591886 0.206753 BFGS: 9 14:23:40 -209.612758 0.200675 BFGS: 10 14:23:40 -209.630415 0.146463 BFGS: 11 14:23:40 -209.641134 0.145007 BFGS: 12 14:23:40 -209.648661 0.131458 BFGS: 13 14:23:40 -209.655689 0.101374 BFGS: 14 14:23:40 -209.659089 0.102897 BFGS: 15 14:23:40 -209.660932 0.072799 BFGS: 16 14:23:40 -209.662370 0.043615 BFGS: 17 14:23:40 -209.663921 0.040625 BFGS: 18 14:23:40 -209.664904 0.038278 BFGS: 19 14:23:41 -209.665225 0.037052 BFGS: 20 14:23:41 -209.665313 0.036340 BFGS: 21 14:23:42 -209.665401 0.035209 BFGS: 22 14:23:42 -209.665567 0.032722 BFGS: 23 14:23:42 -209.665854 0.028495 BFGS: 24 14:23:42 -209.666363 0.045651 BFGS: 25 14:23:42 -209.667214 0.060062 BFGS: 26 14:23:42 -209.668431 0.061368 BFGS: 27 14:23:42 -209.669635 0.043317 BFGS: 28 14:23:42 -209.670446 0.021333 BFGS: 29 14:23:43 -209.670709 0.020566 BFGS: 30 14:23:43 -209.670833 0.018290 BFGS: 31 14:23:43 -209.670905 0.011688 BFGS: 32 14:23:43 -209.670942 0.003915 BFGS: 33 14:23:43 -209.670951 0.001158 BFGS: 34 14:23:43 -209.670952 0.000592 BFGS: 35 14:23:43 -209.670952 0.000302 BFGS: 36 14:23:43 -209.670952 0.000116 BFGS: 37 14:23:43 -209.670952 0.000032 BFGS: 38 14:23:43 -209.670952 0.000009 BFGS: 39 14:23:43 -209.670952 0.000002 BFGS: 40 14:23:43 -209.670952 0.000000 BFGS: 41 14:23:43 -209.670952 0.000000 BFGS: 42 14:23:44 -209.670952 0.000000 Minimization converged after 42 steps. Maximum force component: 4.283535941089654e-09 eV/Angstrom Maximum stress component: 2.3601954510513706e-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 0.00000000e+00] [9.99999997e-01 7.62196154e-01 6.62596692e-38] [2.37803846e-01 2.37803853e-01 5.19895778e-36] [2.37803846e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.37803853e-01 0.00000000e+00] [7.62196147e-01 7.62196154e-01 0.00000000e+00] [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([[10.132600740355183, 9.742126216154442e-18, -1.8327259358517328e-37], [-5.066300370177592, 8.775089647552603, -4.422444477992663e-37], [-2.1889164632699753e-36, -1.957541993170008e-36, 10.205199489628392]]) forces = [[-1.66525262e-31 2.88430215e-31 4.28353594e-09] [ 1.33220210e-30 -8.20378869e-46 4.28353594e-09] [ 2.49787894e-31 -7.21075538e-31 -4.28353594e-09] [-4.99575787e-31 8.21179409e-46 -4.28353594e-09] [-1.81372384e-10 -1.74382935e-28 4.19295985e-32] [ 9.06861922e-11 -1.57073092e-10 -1.25788795e-31] [ 9.06861922e-11 1.57073092e-10 -8.38591970e-32] [ 1.81372384e-10 1.74382935e-28 8.38591970e-32] [-9.06861922e-11 1.57073092e-10 -6.28943977e-32] [-9.06861922e-11 -1.57073092e-10 1.11966829e-47] [-4.94577328e-26 4.50945686e-10 -1.67718394e-31] [-3.90530419e-10 -2.25472843e-10 1.25788795e-31] [ 3.90530419e-10 -2.25472843e-10 6.65419073e-48] [ 4.94577328e-26 -4.50945686e-10 8.38591970e-32] [ 3.90530419e-10 2.25472843e-10 -8.38591970e-32] [-3.90530419e-10 2.25472843e-10 8.38591970e-32] [ 1.51380209e-09 1.45575395e-27 9.29089275e-11] [-7.56901046e-10 1.31099107e-09 9.29089275e-11] [-7.56901046e-10 -1.31099107e-09 9.29089275e-11] [-1.51380209e-09 -1.45532131e-27 9.29089275e-11] [ 7.56901046e-10 -1.31099107e-09 9.29089275e-11] [ 7.56901046e-10 1.31099107e-09 9.29089275e-11] [-7.56901046e-10 1.31099107e-09 -9.29089275e-11] [ 1.51380209e-09 1.45517709e-27 -9.29089275e-11] [-7.56901046e-10 -1.31099107e-09 -9.29089275e-11] [ 7.56901046e-10 -1.31099107e-09 -9.29089275e-11] [-1.51380209e-09 -1.45546552e-27 -9.29089275e-11] [ 7.56901046e-10 1.31099107e-09 -9.29089275e-11] [ 1.95517941e-25 -1.76813484e-09 -3.99725593e-10] [ 1.53124969e-09 8.84067419e-10 -3.99725593e-10] [-1.53124969e-09 8.84067419e-10 -3.99725593e-10] [ 6.64036489e-26 1.76813484e-09 -3.99725593e-10] [-1.53124969e-09 -8.84067419e-10 -3.99725593e-10] [ 1.53124969e-09 -8.84067419e-10 -3.99725593e-10] [-1.53124969e-09 -8.84067419e-10 3.99725593e-10] [ 2.73198802e-25 1.76813484e-09 3.99725593e-10] [ 1.53124969e-09 -8.84067419e-10 3.99725593e-10] [ 1.53124969e-09 8.84067419e-10 3.99725593e-10] [ 6.45571463e-26 -1.76813484e-09 3.99725593e-10] [-1.53124969e-09 8.84067419e-10 3.99725593e-10]] stress = [-5.52877458e-13 -5.52877458e-13 -2.36019545e-11 -4.12922600e-34 -7.94669915e-35 -2.46239104e-28] energy per atom = -5.241773789945213 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0