element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:39:25 -310.641451 0.5515 BFGS: 1 15:39:25 -310.660260 0.5471 BFGS: 2 15:39:25 -310.749457 0.5149 BFGS: 3 15:39:25 -310.809664 0.4798 BFGS: 4 15:39:25 -310.857172 0.4430 BFGS: 5 15:39:25 -310.900102 0.4050 BFGS: 6 15:39:25 -310.941643 0.3663 BFGS: 7 15:39:25 -310.982645 0.3330 BFGS: 8 15:39:25 -311.022954 0.3122 BFGS: 9 15:39:26 -311.061985 0.2780 BFGS: 10 15:39:26 -311.098962 0.2320 BFGS: 11 15:39:26 -311.133014 0.1986 BFGS: 12 15:39:26 -311.163194 0.1677 BFGS: 13 15:39:26 -311.188446 0.1261 BFGS: 14 15:39:26 -311.207490 0.1025 BFGS: 15 15:39:26 -311.216848 0.0979 BFGS: 16 15:39:26 -311.222683 0.0765 BFGS: 17 15:39:26 -311.227053 0.0504 BFGS: 18 15:39:27 -311.228433 0.0367 BFGS: 19 15:39:27 -311.229506 0.0289 BFGS: 20 15:39:27 -311.230639 0.0272 BFGS: 21 15:39:27 -311.231580 0.0201 BFGS: 22 15:39:28 -311.232069 0.0162 BFGS: 23 15:39:28 -311.232283 0.0102 BFGS: 24 15:39:28 -311.232384 0.0093 BFGS: 25 15:39:29 -311.232432 0.0070 BFGS: 26 15:39:29 -311.232452 0.0040 BFGS: 27 15:39:30 -311.232460 0.0036 BFGS: 28 15:39:30 -311.232463 0.0029 BFGS: 29 15:39:30 -311.232463 0.0024 BFGS: 30 15:39:30 -311.232464 0.0022 BFGS: 31 15:39:30 -311.232464 0.0021 BFGS: 32 15:39:30 -311.232465 0.0022 BFGS: 33 15:39:30 -311.232466 0.0024 BFGS: 34 15:39:31 -311.232467 0.0026 BFGS: 35 15:39:31 -311.232469 0.0028 BFGS: 36 15:39:31 -311.232472 0.0028 BFGS: 37 15:39:31 -311.232477 0.0030 BFGS: 38 15:39:31 -311.232486 0.0037 BFGS: 39 15:39:31 -311.232497 0.0036 BFGS: 40 15:39:31 -311.232508 0.0025 BFGS: 41 15:39:31 -311.232515 0.0022 BFGS: 42 15:39:31 -311.232518 0.0017 BFGS: 43 15:39:31 -311.232518 0.0008 BFGS: 44 15:39:31 -311.232519 0.0004 BFGS: 45 15:39:32 -311.232519 0.0001 BFGS: 46 15:39:32 -311.232519 0.0000 BFGS: 47 15:39:32 -311.232519 0.0000 BFGS: 48 15:39:32 -311.232519 0.0000 BFGS: 49 15:39:32 -311.232519 0.0000 BFGS: 50 15:39:32 -311.232519 0.0000 BFGS: 51 15:39:32 -311.232519 0.0000 BFGS: 52 15:39:32 -311.232519 0.0000 BFGS: 53 15:39:33 -311.232519 0.0000 BFGS: 54 15:39:33 -311.232519 0.0000 BFGS: 55 15:39:33 -311.232519 0.0000 Minimization converged after 55 steps. Maximum force component: 7.737755116460672e-09 eV/Angstrom Maximum stress component: 1.1258064190109945e-10 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', '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 = [[0.00000000e+00 1.60616495e-35 3.18989164e-01] [3.65464193e-35 0.00000000e+00 8.18989164e-01] [2.25893424e-35 0.00000000e+00 6.81010836e-01] [1.50108983e-35 5.82178309e-36 1.81010836e-01] [3.33333333e-01 6.66666667e-01 3.19595459e-01] [6.66666667e-01 3.33333333e-01 8.19595459e-01] [6.66666667e-01 3.33333333e-01 6.80404541e-01] [3.33333333e-01 6.66666667e-01 1.80404541e-01] [5.34068736e-01 6.81374728e-02 2.50000000e-01] [9.31862527e-01 4.65931264e-01 2.50000000e-01] [5.34068736e-01 4.65931264e-01 2.50000000e-01] [4.65931264e-01 9.31862527e-01 7.50000000e-01] [6.81374728e-02 5.34068736e-01 7.50000000e-01] [4.65931264e-01 5.34068736e-01 7.50000000e-01] [7.96362859e-01 5.92725718e-01 2.50000000e-01] [4.07274282e-01 2.03637141e-01 2.50000000e-01] [7.96362859e-01 2.03637141e-01 2.50000000e-01] [2.03637141e-01 4.07274282e-01 7.50000000e-01] [5.92725718e-01 7.96362859e-01 7.50000000e-01] [2.03637141e-01 7.96362859e-01 7.50000000e-01] [5.42207473e-01 8.44149463e-02 6.34807300e-01] [9.15585054e-01 4.57792527e-01 6.34807300e-01] [5.42207473e-01 4.57792527e-01 6.34807300e-01] [4.57792527e-01 9.15585054e-01 1.34807300e-01] [8.44149463e-02 5.42207473e-01 1.34807300e-01] [4.57792527e-01 5.42207473e-01 1.34807300e-01] [8.44149463e-02 5.42207473e-01 3.65192700e-01] [4.57792527e-01 9.15585054e-01 3.65192700e-01] [4.57792527e-01 5.42207473e-01 3.65192700e-01] [9.15585054e-01 4.57792527e-01 8.65192700e-01] [5.42207473e-01 8.44149463e-02 8.65192700e-01] [5.42207473e-01 4.57792527e-01 8.65192700e-01] [8.75584217e-01 7.51168434e-01 1.38426025e-01] [2.48831566e-01 1.24415783e-01 1.38426025e-01] [8.75584217e-01 1.24415783e-01 1.38426025e-01] [1.24415783e-01 2.48831566e-01 6.38426025e-01] [7.51168434e-01 8.75584217e-01 6.38426025e-01] [1.24415783e-01 8.75584217e-01 6.38426025e-01] [7.51168434e-01 8.75584217e-01 8.61573975e-01] [1.24415783e-01 2.48831566e-01 8.61573975e-01] [1.24415783e-01 8.75584217e-01 8.61573975e-01] [2.48831566e-01 1.24415783e-01 3.61573975e-01] [8.75584217e-01 7.51168434e-01 3.61573975e-01] [8.75584217e-01 1.24415783e-01 3.61573975e-01] [2.80850958e-01 9.49432107e-01 6.42683393e-02] [5.05678933e-02 3.31418851e-01 6.42683393e-02] [6.68581149e-01 7.19149042e-01 6.42683393e-02] [7.19149042e-01 5.05678933e-02 5.64268339e-01] [9.49432107e-01 6.68581149e-01 5.64268339e-01] [3.31418851e-01 2.80850958e-01 5.64268339e-01] [9.49432107e-01 2.80850958e-01 9.35731661e-01] [3.31418851e-01 5.05678933e-02 9.35731661e-01] [7.19149042e-01 6.68581149e-01 9.35731661e-01] [5.05678933e-02 7.19149042e-01 4.35731661e-01] [6.68581149e-01 9.49432107e-01 4.35731661e-01] [2.80850958e-01 3.31418851e-01 4.35731661e-01] [7.19149042e-01 5.05678933e-02 9.35731661e-01] [9.49432107e-01 6.68581149e-01 9.35731661e-01] [3.31418851e-01 2.80850958e-01 9.35731661e-01] [2.80850958e-01 9.49432107e-01 4.35731661e-01] [5.05678933e-02 3.31418851e-01 4.35731661e-01] [6.68581149e-01 7.19149042e-01 4.35731661e-01] [5.05678933e-02 7.19149042e-01 6.42683393e-02] [6.68581149e-01 9.49432107e-01 6.42683393e-02] [2.80850958e-01 3.31418851e-01 6.42683393e-02] [9.49432107e-01 2.80850958e-01 5.64268339e-01] [3.31418851e-01 5.05678933e-02 5.64268339e-01] [7.19149042e-01 6.68581149e-01 5.64268339e-01]] cellpar = Cell([[10.31544762990835, 6.679091197190122e-18, -1.8158933820361716e-39], [-5.157723814954175, 8.933439698908614, 5.310965813153647e-39], [4.2322568194659406e-38, -4.405295539170085e-37, 16.859278733780457]]) forces = [[ 6.78121113e-31 -3.25142554e-47 1.26113978e-09] [-1.35624223e-30 -3.38314739e-47 1.26113978e-09] [-6.78121113e-31 1.17454022e-30 -1.26113978e-09] [ 1.69530278e-31 -8.80905166e-31 -1.26113978e-09] [ 1.48338993e-31 -4.03748201e-31 8.61501088e-10] [-7.20503682e-31 5.13861347e-31 8.61501088e-10] [-7.89375358e-31 7.79968116e-31 -8.61501088e-10] [ 1.48338993e-31 3.67043819e-32 -8.61501088e-10] [ 3.30070603e-25 7.73775512e-09 6.92688848e-32] [-6.70109250e-09 -3.86887756e-09 -7.27215760e-49] [ 6.70109250e-09 -3.86887756e-09 2.77075539e-31] [-3.30070603e-25 -7.73775512e-09 -1.38537770e-31] [ 6.70109250e-09 3.86887756e-09 7.27215760e-49] [-6.70109250e-09 3.86887756e-09 2.77075539e-31] [ 6.60093244e-25 -5.43588765e-09 5.54151078e-31] [ 4.70761680e-09 2.71794383e-09 -5.54151078e-31] [-4.70761680e-09 2.71794383e-09 -1.38537770e-31] [ 5.80677674e-25 5.43588765e-09 2.67918272e-48] [-4.70761680e-09 -2.71794383e-09 -1.38537770e-31] [ 4.70761680e-09 -2.71794383e-09 1.38537770e-31] [-7.11923133e-25 5.64377441e-09 -2.23154899e-09] [-4.88765201e-09 -2.82188720e-09 -2.23154899e-09] [ 4.88765201e-09 -2.82188720e-09 -2.23154899e-09] [ 7.11923133e-25 -5.64377441e-09 -2.23154899e-09] [ 4.88765201e-09 2.82188720e-09 -2.23154899e-09] [-4.88765201e-09 2.82188720e-09 -2.23154899e-09] [ 4.88765201e-09 2.82188720e-09 2.23154899e-09] [ 1.77851542e-24 -5.64377441e-09 2.23154899e-09] [-4.88765201e-09 2.82188720e-09 2.23154899e-09] [-4.88765201e-09 -2.82188720e-09 2.23154899e-09] [-1.77851542e-24 5.64377441e-09 2.23154899e-09] [ 4.88765201e-09 -2.82188720e-09 2.23154899e-09] [ 6.19994690e-26 2.44128876e-09 -6.85019243e-09] [-2.11421809e-09 -1.22064438e-09 -6.85019243e-09] [ 2.11421809e-09 -1.22064438e-09 -6.85019243e-09] [-6.19994690e-26 -2.44128876e-09 -6.85019243e-09] [ 2.11421809e-09 1.22064438e-09 -6.85019243e-09] [-2.11421809e-09 1.22064438e-09 -6.85019243e-09] [ 2.11421809e-09 1.22064438e-09 6.85019243e-09] [-6.19994690e-26 -2.44128876e-09 6.85019243e-09] [-2.11421809e-09 1.22064438e-09 6.85019243e-09] [-2.11421809e-09 -1.22064438e-09 6.85019243e-09] [ 6.19994690e-26 2.44128876e-09 6.85019243e-09] [ 2.11421809e-09 -1.22064438e-09 6.85019243e-09] [-2.04720317e-09 4.13372083e-09 6.45781359e-10] [-2.55630566e-09 -3.83979037e-09 6.45781359e-10] [ 4.60350883e-09 -2.93930460e-10 6.45781359e-10] [ 2.04720317e-09 -4.13372083e-09 6.45781359e-10] [ 2.55630566e-09 3.83979037e-09 6.45781359e-10] [-4.60350883e-09 2.93930460e-10 6.45781359e-10] [ 4.60350883e-09 2.93930460e-10 -6.45781359e-10] [-2.04720317e-09 -4.13372083e-09 -6.45781359e-10] [-2.55630566e-09 3.83979037e-09 -6.45781359e-10] [-4.60350883e-09 -2.93930460e-10 -6.45781359e-10] [ 2.04720317e-09 4.13372083e-09 -6.45781359e-10] [ 2.55630566e-09 -3.83979037e-09 -6.45781359e-10] [ 2.04720317e-09 -4.13372083e-09 -6.45781359e-10] [ 2.55630566e-09 3.83979037e-09 -6.45781359e-10] [-4.60350883e-09 2.93930460e-10 -6.45781359e-10] [-2.04720317e-09 4.13372083e-09 -6.45781359e-10] [-2.55630566e-09 -3.83979037e-09 -6.45781359e-10] [ 4.60350883e-09 -2.93930460e-10 -6.45781359e-10] [-4.60350883e-09 -2.93930460e-10 6.45781359e-10] [ 2.04720317e-09 4.13372083e-09 6.45781359e-10] [ 2.55630566e-09 -3.83979037e-09 6.45781359e-10] [ 4.60350883e-09 2.93930460e-10 6.45781359e-10] [-2.04720317e-09 -4.13372083e-09 6.45781359e-10] [-2.55630566e-09 3.83979037e-09 6.45781359e-10]] stress = [ 4.99706921e-11 4.99706921e-11 -1.12580642e-10 4.36477123e-34 6.24577729e-48 1.07967603e-26] energy per atom = -4.57694880236336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0