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 14:47:06 -310.641451 0.551534 BFGS: 1 14:47:07 -310.660260 0.547070 BFGS: 2 14:47:07 -310.749457 0.514928 BFGS: 3 14:47:07 -310.809664 0.479793 BFGS: 4 14:47:07 -310.857172 0.442959 BFGS: 5 14:47:07 -310.900102 0.405040 BFGS: 6 14:47:07 -310.941643 0.366269 BFGS: 7 14:47:08 -310.982645 0.332987 BFGS: 8 14:47:08 -311.022954 0.312216 BFGS: 9 14:47:08 -311.061985 0.277979 BFGS: 10 14:47:08 -311.098962 0.231996 BFGS: 11 14:47:08 -311.133014 0.198571 BFGS: 12 14:47:08 -311.163194 0.167672 BFGS: 13 14:47:08 -311.188446 0.126123 BFGS: 14 14:47:08 -311.207490 0.102499 BFGS: 15 14:47:08 -311.216848 0.097880 BFGS: 16 14:47:09 -311.222683 0.076466 BFGS: 17 14:47:09 -311.227053 0.050418 BFGS: 18 14:47:09 -311.228433 0.036697 BFGS: 19 14:47:09 -311.229506 0.028925 BFGS: 20 14:47:09 -311.230639 0.027191 BFGS: 21 14:47:09 -311.231580 0.020057 BFGS: 22 14:47:09 -311.232069 0.016207 BFGS: 23 14:47:09 -311.232283 0.010181 BFGS: 24 14:47:10 -311.232384 0.009290 BFGS: 25 14:47:10 -311.232432 0.007011 BFGS: 26 14:47:10 -311.232452 0.003979 BFGS: 27 14:47:10 -311.232460 0.003609 BFGS: 28 14:47:10 -311.232463 0.002869 BFGS: 29 14:47:10 -311.232463 0.002420 BFGS: 30 14:47:10 -311.232464 0.002222 BFGS: 31 14:47:11 -311.232464 0.002135 BFGS: 32 14:47:11 -311.232465 0.002192 BFGS: 33 14:47:11 -311.232466 0.002362 BFGS: 34 14:47:11 -311.232467 0.002571 BFGS: 35 14:47:11 -311.232469 0.002764 BFGS: 36 14:47:11 -311.232472 0.002842 BFGS: 37 14:47:11 -311.232477 0.002977 BFGS: 38 14:47:12 -311.232486 0.003672 BFGS: 39 14:47:12 -311.232497 0.003618 BFGS: 40 14:47:12 -311.232508 0.002499 BFGS: 41 14:47:12 -311.232515 0.002189 BFGS: 42 14:47:12 -311.232518 0.001726 BFGS: 43 14:47:12 -311.232518 0.000818 BFGS: 44 14:47:12 -311.232519 0.000388 BFGS: 45 14:47:12 -311.232519 0.000129 BFGS: 46 14:47:12 -311.232519 0.000028 BFGS: 47 14:47:13 -311.232519 0.000018 BFGS: 48 14:47:13 -311.232519 0.000007 BFGS: 49 14:47:13 -311.232519 0.000003 BFGS: 50 14:47:13 -311.232519 0.000001 BFGS: 51 14:47:13 -311.232519 0.000000 BFGS: 52 14:47:13 -311.232519 0.000000 BFGS: 53 14:47:13 -311.232519 0.000000 BFGS: 54 14:47:14 -311.232519 0.000000 BFGS: 55 14:47:14 -311.232519 0.000000 Minimization converged after 55 steps. Maximum force component: 7.73777420920957e-09 eV/Angstrom Maximum stress component: 1.1258128086280541e-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 = [[7.06393758e-36 2.40652196e-35 3.18989164e-01] [0.00000000e+00 0.00000000e+00 8.18989164e-01] [0.00000000e+00 2.95505007e-36 6.81010836e-01] [0.00000000e+00 8.14320058e-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, 1.1009411264796487e-17, -2.5428189566993834e-38], [-5.157723814954175, 8.933439698908607, -2.2544928317735362e-38], [-3.018242178146357e-37, 1.3415433564692247e-36, 16.85927873378046]]) forces = [[-7.62886252e-31 1.46817528e-31 1.26111425e-09] [ 1.27147709e-30 -4.40452583e-31 1.26111425e-09] [ 1.94959820e-30 -1.02772269e-30 -1.26111425e-09] [-5.93355974e-31 4.40452583e-31 -1.26111425e-09] [ 5.08590835e-31 6.90980784e-47 8.61539392e-10] [ 1.69530278e-31 -2.93635055e-31 8.61539392e-10] [ 1.54237591e-47 -6.85552725e-47 -8.61539392e-10] [-1.69530278e-31 2.93635055e-31 -8.61539392e-10] [ 1.21833708e-24 7.73777421e-09 -3.05399005e-47] [-6.70110903e-09 -3.86888710e-09 3.17885810e-47] [ 6.70110903e-09 -3.86888710e-09 -1.24868054e-48] [ 1.42139671e-25 -7.73777421e-09 6.92688848e-32] [ 6.70110903e-09 3.86888710e-09 4.15613309e-31] [-6.70110903e-09 3.86888710e-09 -7.61957733e-31] [-9.07518299e-26 -5.43588797e-09 1.10830216e-30] [ 4.70761708e-09 2.71794399e-09 -8.31226618e-31] [-4.70761708e-09 2.71794399e-09 8.77214470e-49] [ 9.07518299e-26 5.43588797e-09 -4.15613309e-31] [-4.70761708e-09 -2.71794399e-09 -4.84882194e-31] [ 4.70761708e-09 -2.71794399e-09 -1.38537770e-31] [-4.25041511e-25 5.64378800e-09 -2.23155256e-09] [-4.88766378e-09 -2.82189400e-09 -2.23155256e-09] [ 4.88766378e-09 -2.82189400e-09 -2.23155256e-09] [ 1.14512045e-26 -5.64378800e-09 -2.23155256e-09] [ 4.88766378e-09 2.82189400e-09 -2.23155256e-09] [-4.88766378e-09 2.82189400e-09 -2.23155256e-09] [ 4.88766378e-09 2.82189400e-09 2.23155256e-09] [ 1.14512045e-26 -5.64378800e-09 2.23155256e-09] [-4.88766378e-09 2.82189400e-09 2.23155256e-09] [-4.88766378e-09 -2.82189400e-09 2.23155256e-09] [-4.25041511e-25 5.64378800e-09 2.23155256e-09] [ 4.88766378e-09 -2.82189400e-09 2.23155256e-09] [-2.62548739e-25 2.44126255e-09 -6.85016782e-09] [-2.11419538e-09 -1.22063127e-09 -6.85016782e-09] [ 2.11419538e-09 -1.22063127e-09 -6.85016782e-09] [-4.09933215e-27 -2.44126255e-09 -6.85016782e-09] [ 2.11419538e-09 1.22063127e-09 -6.85016782e-09] [-2.11419538e-09 1.22063127e-09 -6.85016782e-09] [ 2.11419538e-09 1.22063127e-09 6.85016782e-09] [ 2.62548739e-25 -2.44126255e-09 6.85016782e-09] [-2.11419538e-09 1.22063127e-09 6.85016782e-09] [-2.11419538e-09 -1.22063127e-09 6.85016782e-09] [-2.62548739e-25 2.44126255e-09 6.85016782e-09] [ 2.11419538e-09 -1.22063127e-09 6.85016782e-09] [-2.04718973e-09 4.13369647e-09 6.45780732e-10] [-2.55629129e-09 -3.83976655e-09 6.45780732e-10] [ 4.60348102e-09 -2.93929923e-10 6.45780732e-10] [ 2.04718973e-09 -4.13369647e-09 6.45780732e-10] [ 2.55629129e-09 3.83976655e-09 6.45780732e-10] [-4.60348102e-09 2.93929923e-10 6.45780732e-10] [ 4.60348102e-09 2.93929923e-10 -6.45780732e-10] [-2.04718973e-09 -4.13369647e-09 -6.45780732e-10] [-2.55629129e-09 3.83976655e-09 -6.45780732e-10] [-4.60348102e-09 -2.93929923e-10 -6.45780732e-10] [ 2.04718973e-09 4.13369647e-09 -6.45780732e-10] [ 2.55629129e-09 -3.83976655e-09 -6.45780732e-10] [ 2.04718973e-09 -4.13369647e-09 -6.45780732e-10] [ 2.55629129e-09 3.83976655e-09 -6.45780732e-10] [-4.60348102e-09 2.93929923e-10 -6.45780732e-10] [-2.04718973e-09 4.13369647e-09 -6.45780732e-10] [-2.55629129e-09 -3.83976655e-09 -6.45780732e-10] [ 4.60348102e-09 -2.93929923e-10 -6.45780732e-10] [-4.60348102e-09 -2.93929923e-10 6.45780732e-10] [ 2.04718973e-09 4.13369647e-09 6.45780732e-10] [ 2.55629129e-09 -3.83976655e-09 6.45780732e-10] [ 4.60348102e-09 2.93929923e-10 6.45780732e-10] [-2.04718973e-09 -4.13369647e-09 6.45780732e-10] [-2.55629129e-09 3.83976655e-09 6.45780732e-10]] stress = [ 4.99700977e-11 4.99700977e-11 -1.12581281e-10 5.45596404e-34 1.89000139e-34 1.58482213e-26] energy per atom = -4.576948802363363 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0