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:
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_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 15:25:54 -185.810321 0.421564
BFGS: 1 15:25:55 -185.850394 0.315555
BFGS: 2 15:25:55 -185.915723 0.243227
BFGS: 3 15:25:55 -185.925663 0.225940
BFGS: 4 15:25:55 -185.945226 0.201090
BFGS: 5 15:25:56 -185.957021 0.190995
BFGS: 6 15:25:57 -185.967509 0.181358
BFGS: 7 15:25:57 -185.973513 0.172111
BFGS: 8 15:25:58 -185.979955 0.156781
BFGS: 9 15:25:58 -185.988351 0.150727
BFGS: 10 15:25:59 -186.000557 0.203606
BFGS: 11 15:25:59 -186.013530 0.186624
BFGS: 12 15:25:59 -186.023290 0.100983
BFGS: 13 15:25:59 -186.026537 0.088209
BFGS: 14 15:26:00 -186.027721 0.061674
BFGS: 15 15:26:00 -186.028518 0.038705
BFGS: 16 15:26:00 -186.029254 0.034239
BFGS: 17 15:26:00 -186.029596 0.017102
BFGS: 18 15:26:00 -186.029697 0.012442
BFGS: 19 15:26:00 -186.029720 0.008866
BFGS: 20 15:26:00 -186.029728 0.009188
BFGS: 21 15:26:00 -186.029733 0.009190
BFGS: 22 15:26:00 -186.029738 0.008989
BFGS: 23 15:26:00 -186.029747 0.008515
BFGS: 24 15:26:00 -186.029759 0.007675
BFGS: 25 15:26:00 -186.029777 0.006696
BFGS: 26 15:26:00 -186.029800 0.009467
BFGS: 27 15:26:00 -186.029830 0.012317
BFGS: 28 15:26:01 -186.029858 0.009987
BFGS: 29 15:26:01 -186.029875 0.003952
BFGS: 30 15:26:01 -186.029880 0.001542
BFGS: 31 15:26:02 -186.029881 0.000700
BFGS: 32 15:26:02 -186.029881 0.000315
BFGS: 33 15:26:02 -186.029881 0.000067
BFGS: 34 15:26:02 -186.029881 0.000008
BFGS: 35 15:26:02 -186.029881 0.000001
BFGS: 36 15:26:03 -186.029881 0.000000
BFGS: 37 15:26:03 -186.029881 0.000000
BFGS: 38 15:26:03 -186.029881 0.000000
Minimization converged after 38 steps.
Maximum force component: 3.0342363211820914e-09 eV/Angstrom
Maximum stress component: 1.6451070268602262e-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 6.12510208e-01]
[6.66666663e-01 3.33333337e-01 6.12510208e-01]
[6.66666663e-01 3.33333337e-01 3.87489792e-01]
[3.33333330e-01 6.66666670e-01 3.87489792e-01]
[7.55461468e-01 3.33333361e-09 0.00000000e+00]
[9.99999997e-01 7.55461475e-01 0.00000000e+00]
[2.44538525e-01 2.44538532e-01 3.90934238e-37]
[2.44538525e-01 3.33333361e-09 1.77174372e-36]
[9.99999997e-01 2.44538532e-01 7.41380674e-36]
[7.55461468e-01 7.55461475e-01 0.00000000e+00]
[8.67665013e-01 7.35330035e-01 5.00000000e-01]
[2.64669965e-01 1.32334987e-01 5.00000000e-01]
[8.67665013e-01 1.32334987e-01 5.00000000e-01]
[1.32334981e-01 2.64669972e-01 5.00000000e-01]
[7.35330028e-01 8.67665019e-01 5.00000000e-01]
[1.32334981e-01 8.67665019e-01 5.00000000e-01]
[3.79395949e-01 3.33333361e-09 8.10718604e-01]
[9.99999997e-01 3.79395956e-01 8.10718604e-01]
[6.20604044e-01 6.20604051e-01 8.10718604e-01]
[6.20604044e-01 3.33333361e-09 8.10718604e-01]
[9.99999997e-01 6.20604051e-01 8.10718604e-01]
[3.79395949e-01 3.79395956e-01 8.10718604e-01]
[9.99999997e-01 3.79395956e-01 1.89281396e-01]
[3.79395949e-01 3.33333361e-09 1.89281396e-01]
[6.20604044e-01 6.20604051e-01 1.89281396e-01]
[9.99999997e-01 6.20604051e-01 1.89281396e-01]
[6.20604044e-01 3.33333361e-09 1.89281396e-01]
[3.79395949e-01 3.79395956e-01 1.89281396e-01]
[7.90751416e-01 5.81502841e-01 6.86187848e-01]
[4.18497159e-01 2.09248584e-01 6.86187848e-01]
[7.90751416e-01 2.09248584e-01 6.86187848e-01]
[2.09248578e-01 4.18497165e-01 6.86187848e-01]
[5.81502835e-01 7.90751422e-01 6.86187848e-01]
[2.09248578e-01 7.90751422e-01 6.86187848e-01]
[5.81502835e-01 7.90751422e-01 3.13812152e-01]
[2.09248578e-01 4.18497165e-01 3.13812152e-01]
[2.09248578e-01 7.90751422e-01 3.13812152e-01]
[4.18497159e-01 2.09248584e-01 3.13812152e-01]
[7.90751416e-01 5.81502841e-01 3.13812152e-01]
[7.90751416e-01 2.09248584e-01 3.13812152e-01]]
cellpar = Cell([[10.136352996589304, -5.268683972479093e-19, 5.30198493020252e-37], [-5.068176498294652, 8.778339196772858, -1.016938257405485e-36], [2.1818994437593224e-37, 2.436289305903388e-36, 10.319983257857034]])
forces = [[-6.66347717e-31 7.16341757e-46 3.03423632e-09]
[ 1.66586929e-31 -2.88537025e-31 3.03423632e-09]
[ 6.66347717e-31 -7.16341757e-46 -3.03423632e-09]
[-1.66586929e-31 2.88537025e-31 -3.03423632e-09]
[-4.58979476e-10 2.34962111e-29 -2.40076709e-47]
[ 2.29489738e-10 -3.97487886e-10 4.60475073e-47]
[ 2.29489738e-10 3.97487886e-10 -2.20398364e-47]
[ 4.58979476e-10 -2.38568823e-29 2.40076709e-47]
[-2.29489738e-10 3.97487886e-10 -4.60475073e-47]
[-2.29489738e-10 -3.97487886e-10 2.20398364e-47]
[-2.15620670e-26 7.21952870e-10 -1.69604819e-31]
[-6.25229526e-10 -3.60976435e-10 3.39209639e-31]
[ 6.25229526e-10 -3.60976435e-10 6.36202243e-47]
[ 2.15620670e-26 -7.21952870e-10 -5.08814458e-31]
[ 6.25229526e-10 3.60976435e-10 -3.39209639e-31]
[-6.25229526e-10 3.60976435e-10 -6.36202243e-47]
[ 2.39890549e-10 -1.30461297e-29 7.01308762e-10]
[-1.19945275e-10 2.07751310e-10 7.01308762e-10]
[-1.19945275e-10 -2.07751310e-10 7.01308762e-10]
[-2.39890549e-10 1.16034445e-29 7.01308762e-10]
[ 1.19945275e-10 -2.07751310e-10 7.01308762e-10]
[ 1.19945275e-10 2.07751310e-10 7.01308762e-10]
[-1.19945275e-10 2.07751310e-10 -7.01308762e-10]
[ 2.39890549e-10 -1.23247871e-29 -7.01308762e-10]
[-1.19945275e-10 -2.07751310e-10 -7.01308762e-10]
[ 1.19945275e-10 -2.07751310e-10 -7.01308762e-10]
[-2.39890549e-10 1.22526528e-29 -7.01308762e-10]
[ 1.19945275e-10 2.07751310e-10 -7.01308762e-10]
[-9.92094917e-26 1.26102039e-09 -6.78899358e-10]
[-1.09207569e-09 -6.30510196e-10 -6.78899358e-10]
[ 1.09207569e-09 -6.30510196e-10 -6.78899358e-10]
[ 2.30218784e-25 -1.26102039e-09 -6.78899358e-10]
[ 1.09207569e-09 6.30510196e-10 -6.78899358e-10]
[-1.09207569e-09 6.30510196e-10 -6.78899358e-10]
[ 1.09207569e-09 6.30510196e-10 6.78899358e-10]
[ 2.30218784e-25 -1.26102039e-09 6.78899358e-10]
[-1.09207569e-09 6.30510196e-10 6.78899358e-10]
[-1.09207569e-09 -6.30510196e-10 6.78899358e-10]
[-9.92094917e-26 1.26102039e-09 6.78899358e-10]
[ 1.09207569e-09 -6.30510196e-10 6.78899358e-10]]
stress = [-7.62304090e-12 -7.62304090e-12 1.64510703e-11 5.27883383e-48
1.78216811e-50 -7.36583157e-28]
energy per atom = -4.650747033936961
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0