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:
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_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 14:23:40 -181.675346 0.544409
BFGS: 1 14:23:40 -181.709564 0.543011
BFGS: 2 14:23:40 -181.851159 0.523704
BFGS: 3 14:23:40 -181.917065 0.491560
BFGS: 4 14:23:41 -181.958563 0.449238
BFGS: 5 14:23:41 -182.003773 0.393035
BFGS: 6 14:23:41 -182.051083 0.328093
BFGS: 7 14:23:41 -182.096159 0.271709
BFGS: 8 14:23:41 -182.132220 0.210506
BFGS: 9 14:23:42 -182.151647 0.158014
BFGS: 10 14:23:42 -182.167035 0.149551
BFGS: 11 14:23:42 -182.180739 0.100509
BFGS: 12 14:23:42 -182.187780 0.138980
BFGS: 13 14:23:42 -182.192293 0.129568
BFGS: 14 14:23:42 -182.194981 0.079407
BFGS: 15 14:23:42 -182.196079 0.029396
BFGS: 16 14:23:42 -182.196382 0.015139
BFGS: 17 14:23:42 -182.196485 0.011376
BFGS: 18 14:23:42 -182.196539 0.006640
BFGS: 19 14:23:42 -182.196561 0.004463
BFGS: 20 14:23:42 -182.196567 0.004627
BFGS: 21 14:23:42 -182.196570 0.004772
BFGS: 22 14:23:42 -182.196572 0.004843
BFGS: 23 14:23:42 -182.196574 0.004809
BFGS: 24 14:23:43 -182.196575 0.004709
BFGS: 25 14:23:43 -182.196578 0.004505
BFGS: 26 14:23:43 -182.196585 0.004081
BFGS: 27 14:23:43 -182.196601 0.005172
BFGS: 28 14:23:43 -182.196632 0.006522
BFGS: 29 14:23:43 -182.196674 0.006208
BFGS: 30 14:23:43 -182.196704 0.003568
BFGS: 31 14:23:43 -182.196713 0.001163
BFGS: 32 14:23:43 -182.196714 0.000421
BFGS: 33 14:23:43 -182.196714 0.000197
BFGS: 34 14:23:43 -182.196714 0.000056
BFGS: 35 14:23:43 -182.196714 0.000006
BFGS: 36 14:23:43 -182.196714 0.000003
BFGS: 37 14:23:43 -182.196714 0.000001
BFGS: 38 14:23:43 -182.196714 0.000000
BFGS: 39 14:23:43 -182.196714 0.000000
BFGS: 40 14:23:44 -182.196714 0.000000
BFGS: 41 14:23:44 -182.196714 0.000000
Minimization converged after 41 steps.
Maximum force component: 5.992219348140558e-09 eV/Angstrom
Maximum stress component: 9.700130178528055e-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 6.14172815e-01]
[6.66666663e-01 3.33333337e-01 6.14172815e-01]
[6.66666663e-01 3.33333337e-01 3.85827185e-01]
[3.33333330e-01 6.66666670e-01 3.85827185e-01]
[7.61925618e-01 3.33333361e-09 1.32933373e-36]
[9.99999997e-01 7.61925625e-01 0.00000000e+00]
[2.38074375e-01 2.38074382e-01 1.05989269e-35]
[2.38074375e-01 3.33333361e-09 0.00000000e+00]
[9.99999997e-01 2.38074382e-01 1.40887825e-37]
[7.61925618e-01 7.61925625e-01 0.00000000e+00]
[8.66989930e-01 7.33979870e-01 5.00000000e-01]
[2.66020130e-01 1.33010070e-01 5.00000000e-01]
[8.66989930e-01 1.33010070e-01 5.00000000e-01]
[1.33010064e-01 2.66020137e-01 5.00000000e-01]
[7.33979863e-01 8.66989936e-01 5.00000000e-01]
[1.33010064e-01 8.66989936e-01 5.00000000e-01]
[3.81160074e-01 3.33333361e-09 8.18665570e-01]
[9.99999997e-01 3.81160080e-01 8.18665570e-01]
[6.18839920e-01 6.18839926e-01 8.18665570e-01]
[6.18839920e-01 3.33333361e-09 8.18665570e-01]
[9.99999997e-01 6.18839926e-01 8.18665570e-01]
[3.81160074e-01 3.81160080e-01 8.18665570e-01]
[9.99999997e-01 3.81160080e-01 1.81334430e-01]
[3.81160074e-01 3.33333361e-09 1.81334430e-01]
[6.18839920e-01 6.18839926e-01 1.81334430e-01]
[9.99999997e-01 6.18839926e-01 1.81334430e-01]
[6.18839920e-01 3.33333361e-09 1.81334430e-01]
[3.81160074e-01 3.81160080e-01 1.81334430e-01]
[7.91857569e-01 5.83715147e-01 6.91043812e-01]
[4.16284853e-01 2.08142431e-01 6.91043812e-01]
[7.91857569e-01 2.08142431e-01 6.91043812e-01]
[2.08142425e-01 4.16284859e-01 6.91043812e-01]
[5.83715141e-01 7.91857575e-01 6.91043812e-01]
[2.08142425e-01 7.91857575e-01 6.91043812e-01]
[5.83715141e-01 7.91857575e-01 3.08956188e-01]
[2.08142425e-01 4.16284859e-01 3.08956188e-01]
[2.08142425e-01 7.91857575e-01 3.08956188e-01]
[4.16284853e-01 2.08142431e-01 3.08956188e-01]
[7.91857569e-01 5.83715147e-01 3.08956188e-01]
[7.91857569e-01 2.08142431e-01 3.08956188e-01]]
cellpar = Cell([[10.092407680713725, -1.9498549599094742e-17, -3.8526195095859804e-37], [-5.0462038403568625, 8.740281436847273, -1.595378137320567e-36], [-1.3861691989709389e-36, -5.280101878355943e-36, 10.285125412771233]])
forces = [[ 1.65864705e-31 2.34623867e-45 -4.57086916e-09]
[ 1.65864705e-31 -1.43643048e-31 -4.57086916e-09]
[ 4.14661763e-32 -2.15464573e-31 4.57086916e-09]
[ 8.29323527e-32 -1.43643048e-31 4.57086916e-09]
[-3.65988208e-09 7.07061141e-27 -8.45159723e-32]
[ 1.82994104e-09 -3.16955086e-09 8.45159723e-32]
[ 1.82994104e-09 3.16955086e-09 -8.18748482e-32]
[ 3.65988208e-09 -7.07075506e-27 1.26773958e-31]
[-1.82994104e-09 3.16955086e-09 1.47902952e-31]
[-1.82994104e-09 -3.16955086e-09 8.45159723e-32]
[ 5.91647712e-26 -2.25077563e-09 4.60443678e-46]
[ 1.94922887e-09 1.12538781e-09 -3.04630616e-46]
[-1.94922887e-09 1.12538781e-09 8.45159723e-32]
[-4.72755077e-25 2.25077563e-09 -4.60443678e-46]
[-1.94922887e-09 -1.12538781e-09 3.04630616e-46]
[ 1.94922887e-09 -1.12538781e-09 -8.45159723e-32]
[-5.99221935e-09 1.15768348e-26 1.96767929e-09]
[ 2.99610967e-09 -5.18941418e-09 1.96767929e-09]
[ 2.99610967e-09 5.18941418e-09 1.96767929e-09]
[ 5.99221935e-09 -1.15769784e-26 1.96767929e-09]
[-2.99610967e-09 5.18941418e-09 1.96767929e-09]
[-2.99610967e-09 -5.18941418e-09 1.96767929e-09]
[ 2.99610967e-09 -5.18941418e-09 -1.96767929e-09]
[-5.99221935e-09 1.15770503e-26 -1.96767929e-09]
[ 2.99610967e-09 5.18941418e-09 -1.96767929e-09]
[-2.99610967e-09 5.18941418e-09 -1.96767929e-09]
[ 5.99221935e-09 -1.15768348e-26 -1.96767929e-09]
[-2.99610967e-09 -5.18941418e-09 -1.96767929e-09]
[-1.13226974e-26 -2.62790585e-10 -1.43951517e-09]
[ 2.27583322e-10 1.31395292e-10 -1.43951517e-09]
[-2.27583322e-10 1.31395292e-10 -1.43951517e-09]
[ 1.13226974e-26 2.62790585e-10 -1.43951517e-09]
[-2.27583322e-10 -1.31395292e-10 -1.43951517e-09]
[ 2.27583322e-10 -1.31395292e-10 -1.43951517e-09]
[-2.27583322e-10 -1.31395292e-10 1.43951517e-09]
[ 1.13226974e-26 2.62790585e-10 1.43951517e-09]
[ 2.27583322e-10 -1.31395292e-10 1.43951517e-09]
[ 2.27583322e-10 1.31395292e-10 1.43951517e-09]
[-1.13226974e-26 -2.62790585e-10 1.43951517e-09]
[-2.27583322e-10 1.31395292e-10 1.43951517e-09]]
stress = [-4.22043807e-11 -4.22043807e-11 9.70013018e-11 -5.48460610e-34
3.16653881e-34 -1.18274361e-26]
energy per atom = -4.554917855941518
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0