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:
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000
==== 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 16:00:44 -64.338542 6.237300
BFGS: 1 16:00:44 -65.131751 5.766403
BFGS: 2 16:00:44 -65.846384 5.317770
BFGS: 3 16:00:44 -66.489333 4.890250
BFGS: 4 16:00:44 -67.066232 4.482790
BFGS: 5 16:00:44 -67.581968 4.094412
BFGS: 6 16:00:44 -68.040901 3.724235
BFGS: 7 16:00:44 -68.447061 3.371430
BFGS: 8 16:00:44 -68.804185 3.035238
BFGS: 9 16:00:44 -69.115787 2.714965
BFGS: 10 16:00:44 -69.385194 2.409979
BFGS: 11 16:00:44 -69.615575 2.119710
BFGS: 12 16:00:44 -69.809977 1.843657
BFGS: 13 16:00:44 -69.971359 1.581392
BFGS: 14 16:00:44 -70.102592 1.332594
BFGS: 15 16:00:44 -70.206558 1.097052
BFGS: 16 16:00:44 -70.286178 0.874736
BFGS: 17 16:00:44 -70.344524 0.665892
BFGS: 18 16:00:44 -70.384984 0.471254
BFGS: 19 16:00:44 -70.411647 0.356539
BFGS: 20 16:00:44 -70.429991 0.473040
BFGS: 21 16:00:44 -70.447341 0.551784
BFGS: 22 16:00:44 -70.469443 0.585921
BFGS: 23 16:00:44 -70.498145 0.578461
BFGS: 24 16:00:44 -70.533228 0.522708
BFGS: 25 16:00:44 -70.571835 0.381250
BFGS: 26 16:00:44 -70.595081 0.189844
BFGS: 27 16:00:44 -70.602573 0.080272
BFGS: 28 16:00:44 -70.603850 0.034435
BFGS: 29 16:00:44 -70.604021 0.032503
BFGS: 30 16:00:44 -70.604099 0.029207
BFGS: 31 16:00:44 -70.604241 0.023470
BFGS: 32 16:00:44 -70.604328 0.021228
BFGS: 33 16:00:44 -70.604394 0.021035
BFGS: 34 16:00:44 -70.604471 0.021304
BFGS: 35 16:00:44 -70.604620 0.020853
BFGS: 36 16:00:44 -70.604844 0.017933
BFGS: 37 16:00:44 -70.605055 0.014940
BFGS: 38 16:00:44 -70.605146 0.017575
BFGS: 39 16:00:44 -70.605175 0.018961
BFGS: 40 16:00:44 -70.605206 0.019744
BFGS: 41 16:00:44 -70.605279 0.020299
BFGS: 42 16:00:44 -70.605428 0.019925
BFGS: 43 16:00:44 -70.605660 0.015508
BFGS: 44 16:00:44 -70.605864 0.007232
BFGS: 45 16:00:44 -70.605940 0.001803
BFGS: 46 16:00:44 -70.605949 0.000284
BFGS: 47 16:00:44 -70.605949 0.000049
BFGS: 48 16:00:44 -70.605949 0.000004
BFGS: 49 16:00:44 -70.605949 0.000001
BFGS: 50 16:00:44 -70.605949 0.000000
BFGS: 51 16:00:44 -70.605949 0.000000
Minimization converged after 51 steps.
Maximum force component: 1.7648870335881907e-10 eV/Angstrom
Maximum stress component: 3.050471829905492e-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 = [[5.06427561e-37 2.50000000e-01 0.00000000e+00]
[0.00000000e+00 7.50000000e-01 9.33441698e-33]
[8.91984491e-37 7.50000000e-01 5.00000000e-01]
[0.00000000e+00 2.50000000e-01 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 5.00000000e-01]
[5.00000000e-01 7.50000000e-01 5.00000000e-01]
[5.00000000e-01 7.50000000e-01 1.86688340e-32]
[5.00000000e-01 2.50000000e-01 4.66720849e-33]
[2.50000000e-01 1.00000000e+00 7.38357389e-38]
[7.50000000e-01 1.00000000e+00 6.05379591e-37]
[2.50000000e-01 5.00000000e-01 5.00000000e-01]
[7.50000000e-01 5.00000000e-01 5.00000000e-01]
[7.50000000e-01 1.00000000e+00 5.00000000e-01]
[2.50000000e-01 1.00000000e+00 5.00000000e-01]
[7.50000000e-01 5.00000000e-01 2.33360425e-33]
[2.50000000e-01 5.00000000e-01 2.33360425e-33]]
cellpar = Cell([[5.522664555771429, 7.603257347357297e-54, -1.1970606646724732e-37], [4.141514792139525e-53, 9.565535605018999, -1.968707712702829e-16], [-7.683655824464727e-37, -9.987489683825105e-17, 5.281937444063934]])
forces = [[-6.80720963e-32 -1.76488703e-10 3.63235982e-27]
[ 7.64129272e-64 1.76488703e-10 -3.63235982e-27]
[-7.64129272e-64 -1.76488703e-10 3.63235982e-27]
[ 7.64129272e-64 1.76488703e-10 -3.63235982e-27]
[-1.70180241e-32 -1.76488703e-10 3.63235982e-27]
[ 2.55270361e-32 1.76488703e-10 -3.63235982e-27]
[ 2.55270361e-32 -1.76488703e-10 3.63235982e-27]
[-8.50901203e-33 1.76488703e-10 -3.63235982e-27]
[-1.05509156e-10 4.61644931e-49 -2.44143396e-32]
[ 1.05509156e-10 6.15526574e-49 -3.25524528e-32]
[-1.05509156e-10 3.07763287e-49 -1.62762264e-32]
[ 1.05509156e-10 6.15526574e-49 -3.25524528e-32]
[-1.05509156e-10 4.03939314e-49 -2.13625471e-32]
[ 1.05509156e-10 6.15526574e-49 -3.25524528e-32]
[-1.05509156e-10 3.07763287e-49 -1.62762264e-32]
[ 1.05509156e-10 5.38585753e-49 -2.84833962e-32]]
stress = [ 8.59762196e-11 1.22970936e-10 -3.05047183e-10 -7.86625424e-26
8.45100847e-34 1.95847319e-50]
energy per atom = -4.412871801723726
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_hP1_191_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.