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:
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002
==== 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 16:26:46 -71.676824 0.476839
BFGS: 1 16:26:46 -71.694774 0.491673
BFGS: 2 16:26:46 -71.737306 0.547228
BFGS: 3 16:26:46 -71.748943 0.551363
BFGS: 4 16:26:46 -71.780257 0.547745
BFGS: 5 16:26:46 -71.809710 0.537562
BFGS: 6 16:26:46 -71.836781 0.488701
BFGS: 7 16:26:46 -71.855710 0.414723
BFGS: 8 16:26:46 -71.878751 0.272510
BFGS: 9 16:26:46 -71.897218 0.277083
BFGS: 10 16:26:46 -71.906154 0.199993
BFGS: 11 16:26:46 -71.912192 0.118018
BFGS: 12 16:26:46 -71.914175 0.133326
BFGS: 13 16:26:46 -71.915715 0.141402
BFGS: 14 16:26:46 -71.917747 0.141468
BFGS: 15 16:26:46 -71.920684 0.128137
BFGS: 16 16:26:46 -71.923872 0.100769
BFGS: 17 16:26:46 -71.926572 0.112305
BFGS: 18 16:26:46 -71.928609 0.099173
BFGS: 19 16:26:46 -71.930540 0.075755
BFGS: 20 16:26:46 -71.932637 0.086526
BFGS: 21 16:26:46 -71.934404 0.069369
BFGS: 22 16:26:46 -71.935312 0.044321
BFGS: 23 16:26:46 -71.935721 0.027499
BFGS: 24 16:26:46 -71.935980 0.036712
BFGS: 25 16:26:46 -71.936181 0.032053
BFGS: 26 16:26:47 -71.936285 0.016547
BFGS: 27 16:26:47 -71.936320 0.016532
BFGS: 28 16:26:47 -71.936337 0.015703
BFGS: 29 16:26:47 -71.936353 0.013890
BFGS: 30 16:26:47 -71.936374 0.011262
BFGS: 31 16:26:47 -71.936401 0.010171
BFGS: 32 16:26:47 -71.936440 0.015885
BFGS: 33 16:26:47 -71.936485 0.017089
BFGS: 34 16:26:47 -71.936516 0.010994
BFGS: 35 16:26:47 -71.936527 0.003606
BFGS: 36 16:26:47 -71.936529 0.003290
BFGS: 37 16:26:47 -71.936530 0.003176
BFGS: 38 16:26:47 -71.936531 0.003007
BFGS: 39 16:26:47 -71.936532 0.002792
BFGS: 40 16:26:47 -71.936533 0.002548
BFGS: 41 16:26:47 -71.936534 0.002874
BFGS: 42 16:26:47 -71.936536 0.003594
BFGS: 43 16:26:47 -71.936540 0.004202
BFGS: 44 16:26:47 -71.936546 0.005057
BFGS: 45 16:26:47 -71.936551 0.004091
BFGS: 46 16:26:47 -71.936554 0.002325
BFGS: 47 16:26:47 -71.936555 0.001032
BFGS: 48 16:26:47 -71.936555 0.000437
BFGS: 49 16:26:47 -71.936555 0.000139
BFGS: 50 16:26:47 -71.936555 0.000018
BFGS: 51 16:26:47 -71.936555 0.000002
BFGS: 52 16:26:47 -71.936555 0.000000
BFGS: 53 16:26:47 -71.936555 0.000000
BFGS: 54 16:26:47 -71.936555 0.000000
BFGS: 55 16:26:47 -71.936555 0.000000
BFGS: 56 16:26:47 -71.936555 0.000000
Minimization converged after 56 steps.
Maximum force component: 2.7918907260929622e-09 eV/Angstrom
Maximum stress component: 5.846108437899285e-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']
basis = [[9.45438485e-01 0.00000000e+00 8.70549906e-01]
[5.45615155e-02 1.63262587e-35 1.29450094e-01]
[4.45438485e-01 5.00000000e-01 8.70549906e-01]
[5.54561515e-01 5.00000000e-01 1.29450094e-01]
[4.40691884e-01 0.00000000e+00 6.54383435e-01]
[5.59308116e-01 4.35366900e-35 3.45616565e-01]
[9.40691884e-01 5.00000000e-01 6.54383435e-01]
[5.93081163e-02 5.00000000e-01 3.45616565e-01]
[7.87741139e-01 0.00000000e+00 4.70101465e-02]
[2.12258861e-01 2.05244396e-34 9.52989853e-01]
[2.87741139e-01 5.00000000e-01 4.70101465e-02]
[7.12258861e-01 5.00000000e-01 9.52989853e-01]
[2.73809569e-01 1.86585814e-35 5.84791920e-01]
[7.26190431e-01 0.00000000e+00 4.15208080e-01]
[7.73809569e-01 5.00000000e-01 5.84791920e-01]
[2.26190431e-01 5.00000000e-01 4.15208080e-01]]
cellpar = Cell([[13.830822448295235, 1.1832032450167101e-18, -0.013431529835068052], [3.490684087371151e-19, 3.870732256046557, -1.2691900064340323e-19], [0.7480336505880995, -1.173768306784155e-19, 6.094436540106027]])
forces = [[-9.83826191e-10 -5.36729333e-29 -1.02375737e-09]
[ 9.83826191e-10 5.36729333e-29 1.02375737e-09]
[-9.83826191e-10 -5.36729333e-29 -1.02375737e-09]
[ 9.83826191e-10 5.36729333e-29 1.02375737e-09]
[-1.83530345e-11 -6.16359784e-29 2.01860874e-09]
[ 1.83530345e-11 6.16359784e-29 -2.01860874e-09]
[-1.83530345e-11 -6.16359784e-29 2.01860874e-09]
[ 1.83530345e-11 6.16359784e-29 -2.01860874e-09]
[ 1.91062895e-09 8.03193416e-29 2.79189073e-09]
[-1.91062895e-09 -8.03193416e-29 -2.79189073e-09]
[ 1.91062895e-09 8.03193416e-29 2.79189073e-09]
[-1.91062895e-09 -8.03193416e-29 -2.79189073e-09]
[ 2.03410997e-10 -3.10827031e-29 1.62917430e-09]
[-2.03410997e-10 3.10827031e-29 -1.62917430e-09]
[ 2.03410997e-10 -3.10827031e-29 1.62917430e-09]
[-2.03410997e-10 3.10827031e-29 -1.62917430e-09]]
stress = [ 7.58543504e-12 -5.84610844e-11 -2.69123949e-12 9.80019359e-31
-1.05570340e-11 -1.08597031e-30]
energy per atom = -4.496034701015471
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0