element(s):
['Si']
AFLOW prototype label:
A_mC16_12_4i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526']
model name:
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.94432415 0. 0.87411474]
[0.44078585 0. 0.65359352]
[0.78712673 0. 0.0570746 ]
[0.27294062 0. 0.58566474]]
spacegroup = 12
cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]]
=========================================
Step Time Energy fmax
BFGS: 0 15:26:56 -70.920820 0.833671
BFGS: 1 15:26:56 -71.006475 0.618516
BFGS: 2 15:26:56 -71.131424 0.385048
BFGS: 3 15:26:56 -71.149009 0.334373
BFGS: 4 15:26:56 -71.168004 0.177960
BFGS: 5 15:26:56 -71.170134 0.163534
BFGS: 6 15:26:56 -71.171491 0.143886
BFGS: 7 15:26:56 -71.172925 0.122768
BFGS: 8 15:26:56 -71.174853 0.096222
BFGS: 9 15:26:56 -71.176199 0.080890
BFGS: 10 15:26:56 -71.177064 0.075266
BFGS: 11 15:26:56 -71.177822 0.072098
BFGS: 12 15:26:56 -71.178794 0.069754
BFGS: 13 15:26:56 -71.179865 0.082071
BFGS: 14 15:26:56 -71.180806 0.085444
BFGS: 15 15:26:56 -71.181543 0.078893
BFGS: 16 15:26:56 -71.182282 0.078134
BFGS: 17 15:26:56 -71.183300 0.076965
BFGS: 18 15:26:56 -71.184848 0.092296
BFGS: 19 15:26:56 -71.186967 0.117354
BFGS: 20 15:26:56 -71.189015 0.099088
BFGS: 21 15:26:56 -71.190085 0.045527
BFGS: 22 15:26:56 -71.190385 0.031592
BFGS: 23 15:26:56 -71.190489 0.028331
BFGS: 24 15:26:56 -71.190576 0.027522
BFGS: 25 15:26:56 -71.190704 0.028321
BFGS: 26 15:26:56 -71.190881 0.029641
BFGS: 27 15:26:56 -71.191092 0.029036
BFGS: 28 15:26:56 -71.191278 0.025293
BFGS: 29 15:26:56 -71.191393 0.024143
BFGS: 30 15:26:56 -71.191457 0.023147
BFGS: 31 15:26:56 -71.191507 0.022681
BFGS: 32 15:26:56 -71.191567 0.022398
BFGS: 33 15:26:56 -71.191662 0.021719
BFGS: 34 15:26:56 -71.191814 0.027368
BFGS: 35 15:26:56 -71.192011 0.029123
BFGS: 36 15:26:56 -71.192177 0.021998
BFGS: 37 15:26:56 -71.192256 0.010163
BFGS: 38 15:26:56 -71.192277 0.004573
BFGS: 39 15:26:56 -71.192280 0.003148
BFGS: 40 15:26:56 -71.192281 0.003008
BFGS: 41 15:26:56 -71.192282 0.002947
BFGS: 42 15:26:56 -71.192283 0.002875
BFGS: 43 15:26:56 -71.192285 0.003234
BFGS: 44 15:26:56 -71.192289 0.005022
BFGS: 45 15:26:56 -71.192296 0.005912
BFGS: 46 15:26:56 -71.192302 0.004493
BFGS: 47 15:26:56 -71.192305 0.001775
BFGS: 48 15:26:56 -71.192306 0.000855
BFGS: 49 15:26:56 -71.192306 0.000308
BFGS: 50 15:26:56 -71.192306 0.000088
BFGS: 51 15:26:56 -71.192306 0.000013
BFGS: 52 15:26:56 -71.192306 0.000002
BFGS: 53 15:26:56 -71.192306 0.000000
BFGS: 54 15:26:56 -71.192306 0.000000
BFGS: 55 15:26:56 -71.192306 0.000000
Minimization converged after 55 steps.
Maximum force component: 4.671962974912448e-09 eV/Angstrom
Maximum stress component: 1.0002785021232911e-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 = [[9.50211882e-01 7.93019966e-34 8.64655190e-01]
[4.97881175e-02 4.95637479e-35 1.35344810e-01]
[4.50211882e-01 5.00000000e-01 8.64655190e-01]
[5.49788118e-01 5.00000000e-01 1.35344810e-01]
[4.45213047e-01 4.95637479e-35 6.53406001e-01]
[5.54786953e-01 4.95637479e-35 3.46593999e-01]
[9.45213047e-01 5.00000000e-01 6.53406001e-01]
[5.47869531e-02 5.00000000e-01 3.46593999e-01]
[7.88834878e-01 2.10645928e-34 5.94521751e-02]
[2.11165122e-01 0.00000000e+00 9.40547825e-01]
[2.88834878e-01 5.00000000e-01 5.94521751e-02]
[7.11165122e-01 5.00000000e-01 9.40547825e-01]
[2.75428916e-01 4.46073731e-34 5.79539153e-01]
[7.24571084e-01 7.43456218e-35 4.20460847e-01]
[7.75428916e-01 5.00000000e-01 5.79539153e-01]
[2.24571084e-01 5.00000000e-01 4.20460847e-01]]
cellpar = Cell([[13.616878469253052, 1.6417446457584037e-18, -0.01988326580585382], [4.362259151584999e-19, 3.8857633407683143, 1.2535016533040644e-18], [0.7331148287896286, 2.1506754897773284e-18, 6.381537599464575]])
forces = [[-6.66442668e-10 3.12676418e-28 1.21736083e-09]
[ 6.66442668e-10 -3.12676418e-28 -1.21736083e-09]
[-6.66442668e-10 3.12676418e-28 1.21736083e-09]
[ 6.66442668e-10 -3.12676418e-28 -1.21736083e-09]
[ 1.26635014e-09 -6.19928642e-28 -2.39300980e-09]
[-1.26635014e-09 6.19928642e-28 2.39300980e-09]
[ 1.26635014e-09 -6.19928642e-28 -2.39300980e-09]
[-1.26635014e-09 6.19928642e-28 2.39300980e-09]
[ 3.89661042e-09 1.55995940e-27 3.36825827e-09]
[-3.89661042e-09 -1.56000730e-27 -3.36825827e-09]
[ 3.89661042e-09 1.56000730e-27 3.36825827e-09]
[-3.89661042e-09 -1.55995940e-27 -3.36825827e-09]
[ 5.36844399e-10 1.57453808e-27 4.67196297e-09]
[-5.36844399e-10 -1.57453808e-27 -4.67196297e-09]
[ 5.36844399e-10 1.57453808e-27 4.67196297e-09]
[-5.36844399e-10 -1.57453808e-27 -4.67196297e-09]]
stress = [ 4.60994296e-11 -1.00027850e-10 8.20343452e-11 5.78545459e-30
-5.19806128e-11 -6.02332912e-30]
energy per atom = -4.4495191190605405
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0