element(s):
['Si']
AFLOW prototype label:
A_oF16_69_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474']
model name:
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0.27623302 0. ]
[0.22815526 0. 0. ]]
spacegroup = 69
cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]]
=========================================
Step Time Energy fmax
BFGS: 0 14:20:32 -2.199815 24.9206
BFGS: 1 14:20:32 -5.563157 24.0694
BFGS: 2 14:20:32 -9.070463 23.2435
BFGS: 3 14:20:33 -12.648564 22.4296
BFGS: 4 14:20:33 -16.185742 21.6109
BFGS: 5 14:20:33 -19.551280 20.7679
BFGS: 6 14:20:33 -22.642613 19.8866
BFGS: 7 14:20:33 -25.418287 18.9646
BFGS: 8 14:20:33 -27.889322 18.0112
BFGS: 9 14:20:33 -30.091298 17.0402
BFGS: 10 14:20:33 -32.063594 16.0650
BFGS: 11 14:20:33 -33.840602 15.0967
BFGS: 12 14:20:33 -35.449875 14.1435
BFGS: 13 14:20:33 -36.912884 13.2116
BFGS: 14 14:20:33 -38.246372 12.3053
BFGS: 15 14:20:33 -39.463599 11.4277
BFGS: 16 14:20:33 -40.575309 10.5808
BFGS: 17 14:20:33 -41.590426 9.7662
BFGS: 18 14:20:33 -42.516541 8.9846
BFGS: 19 14:20:33 -43.360242 8.2367
BFGS: 20 14:20:33 -44.127350 7.5227
BFGS: 21 14:20:33 -44.823080 6.8425
BFGS: 22 14:20:33 -45.452153 6.1958
BFGS: 23 14:20:33 -46.018884 5.5823
BFGS: 24 14:20:33 -46.527241 5.0014
BFGS: 25 14:20:33 -46.980894 4.4524
BFGS: 26 14:20:33 -47.383249 3.9346
BFGS: 27 14:20:33 -47.737478 3.4595
BFGS: 28 14:20:33 -48.046543 3.0213
BFGS: 29 14:20:33 -48.313209 2.6038
BFGS: 30 14:20:33 -48.540062 2.2062
BFGS: 31 14:20:33 -48.729518 1.8278
BFGS: 32 14:20:33 -48.883833 1.4680
BFGS: 33 14:20:33 -49.005117 1.1260
BFGS: 34 14:20:33 -49.095345 0.8013
BFGS: 35 14:20:33 -49.156394 0.4964
BFGS: 36 14:20:33 -49.190119 0.2279
BFGS: 37 14:20:33 -49.198940 0.1891
BFGS: 38 14:20:33 -49.199510 0.1863
BFGS: 39 14:20:33 -49.203109 0.1436
BFGS: 40 14:20:33 -49.206102 0.0924
BFGS: 41 14:20:33 -49.208759 0.0887
BFGS: 42 14:20:33 -49.209940 0.0785
BFGS: 43 14:20:33 -49.210662 0.0601
BFGS: 44 14:20:33 -49.211135 0.0490
BFGS: 45 14:20:33 -49.211333 0.0269
BFGS: 46 14:20:33 -49.211373 0.0173
BFGS: 47 14:20:33 -49.211388 0.0212
BFGS: 48 14:20:33 -49.211418 0.0257
BFGS: 49 14:20:33 -49.211479 0.0290
BFGS: 50 14:20:33 -49.211581 0.0271
BFGS: 51 14:20:33 -49.211679 0.0162
BFGS: 52 14:20:33 -49.211720 0.0043
BFGS: 53 14:20:33 -49.211726 0.0006
BFGS: 54 14:20:33 -49.211726 0.0002
BFGS: 55 14:20:33 -49.211726 0.0001
BFGS: 56 14:20:33 -49.211726 0.0000
BFGS: 57 14:20:33 -49.211726 0.0000
BFGS: 58 14:20:33 -49.211726 0.0000
BFGS: 59 14:20:33 -49.211726 0.0000
Minimization converged after 59 steps.
Maximum force component: 8.592357462686165e-09 eV/Angstrom
Maximum stress component: 2.2570590609624775e-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']
basis = [[1.72439511e-36 2.97198474e-01 0.00000000e+00]
[0.00000000e+00 7.02801526e-01 9.70836806e-33]
[1.73973810e-36 7.97198474e-01 5.00000000e-01]
[4.10783612e-53 2.02801526e-01 5.00000000e-01]
[5.00000000e-01 2.97198474e-01 5.00000000e-01]
[5.00000000e-01 7.02801526e-01 5.00000000e-01]
[5.00000000e-01 7.97198474e-01 1.94167361e-32]
[5.00000000e-01 2.02801526e-01 0.00000000e+00]
[2.08920624e-01 1.00000000e+00 2.01744218e-36]
[7.91079376e-01 1.00000000e+00 0.00000000e+00]
[2.08920624e-01 5.00000000e-01 5.00000000e-01]
[7.91079376e-01 5.00000000e-01 5.00000000e-01]
[7.08920624e-01 1.00000000e+00 5.00000000e-01]
[2.91079376e-01 1.00000000e+00 5.00000000e-01]
[7.08920624e-01 5.00000000e-01 0.00000000e+00]
[2.91079376e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.869007896501692, 4.179242558219211e-53, 1.7867318850832149e-37], [4.675736654591082e-53, 10.380910455867724, 2.0454478476124148e-16], [7.934293426664045e-37, 1.0417176051445726e-16, 5.078485518264605]])
forces = [[-2.14814092e-63 -4.76923436e-10 -9.39725273e-27]
[ 2.14814581e-63 4.76923436e-10 9.39728403e-27]
[-2.14814092e-63 -4.76923436e-10 -9.39725273e-27]
[ 2.14814581e-63 4.76923436e-10 9.39728403e-27]
[-2.14814092e-63 -4.76923436e-10 -9.39725273e-27]
[ 2.14814459e-63 4.76923436e-10 9.39727620e-27]
[-2.14814092e-63 -4.76923436e-10 -9.39725273e-27]
[ 2.14814443e-63 4.76923436e-10 9.39727523e-27]
[-8.59235746e-09 -6.11850361e-62 -2.61581503e-46]
[ 8.59235746e-09 6.11850361e-62 2.61581503e-46]
[-8.59235746e-09 -6.11850361e-62 -2.61581503e-46]
[ 8.59235746e-09 6.11850361e-62 2.61581503e-46]
[-8.59235746e-09 8.02510052e-50 3.91232293e-33]
[ 8.59235746e-09 6.11850361e-62 2.61581503e-46]
[-8.59235746e-09 -6.11850361e-62 -2.61581503e-46]
[ 8.59235746e-09 1.20376508e-49 5.86848440e-33]]
stress = [ 1.65673017e-10 2.19434162e-10 -2.25705906e-10 1.61491613e-25
-5.22868343e-47 -7.44413379e-64]
energy per atom = -3.0757328886774524
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0