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