element(s):
['C']
AFLOW prototype label:
A_cI16_206_c
Parameter names:
['a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4773', '0.15607601']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.15607601 0.15607601 0.15607601]]
spacegroup = 206
cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]]
=========================================
Step Time Energy fmax
BFGS: 0 15:34:30 -280.480857 27.082354
BFGS: 1 15:34:30 -291.543159 22.474346
BFGS: 2 15:34:30 -294.976033 22.577922
BFGS: 3 15:34:31 -298.420403 22.724559
BFGS: 4 15:34:31 -301.770035 22.470920
BFGS: 5 15:34:31 -305.158164 22.382687
BFGS: 6 15:34:31 -308.555472 22.305094
BFGS: 7 15:34:31 -311.950233 22.215821
BFGS: 8 15:34:31 -315.335518 22.123799
BFGS: 9 15:34:31 -318.710934 22.041435
BFGS: 10 15:34:31 -322.062438 21.867474
BFGS: 11 15:34:31 -325.386554 21.660973
BFGS: 12 15:34:31 -328.676731 21.417717
BFGS: 13 15:34:31 -331.926552 21.134319
BFGS: 14 15:34:31 -335.129425 20.807663
BFGS: 15 15:34:31 -338.278427 20.434647
BFGS: 16 15:34:31 -341.366218 20.012072
BFGS: 17 15:34:31 -344.384986 19.536575
BFGS: 18 15:34:31 -347.326407 19.004607
BFGS: 19 15:34:31 -350.181609 18.412405
BFGS: 20 15:34:31 -352.941135 17.755977
BFGS: 21 15:34:31 -355.594907 17.031086
BFGS: 22 15:34:31 -358.132185 16.233235
BFGS: 23 15:34:31 -360.541528 15.357649
BFGS: 24 15:34:31 -362.811081 14.459718
BFGS: 25 15:34:32 -364.938014 13.417073
BFGS: 26 15:34:32 -366.903095 12.320353
BFGS: 27 15:34:32 -368.686058 11.080142
BFGS: 28 15:34:32 -370.272642 9.735026
BFGS: 29 15:34:32 -371.652348 8.360079
BFGS: 30 15:34:32 -372.805659 6.780550
BFGS: 31 15:34:32 -373.709726 5.075143
BFGS: 32 15:34:32 -374.344087 3.234284
BFGS: 33 15:34:32 -374.691119 1.311541
BFGS: 34 15:34:32 -374.753011 0.128785
BFGS: 35 15:34:32 -374.753594 0.003028
BFGS: 36 15:34:32 -374.753594 0.000055
BFGS: 37 15:34:32 -374.753594 0.000016
BFGS: 38 15:34:32 -374.753594 0.000000
BFGS: 39 15:34:32 -374.753594 0.000000
Minimization converged after 39 steps.
Maximum force component: 2.3960981737630003e-10 eV/Angstrom
Maximum stress component: 2.1227589229817087e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.14232503 0.14232503 0.14232503]
[0.35767497 0.85767497 0.64232503]
[0.85767497 0.64232503 0.35767497]
[0.64232503 0.35767497 0.85767497]
[0.64232503 0.64232503 0.64232503]
[0.85767497 0.35767497 0.14232503]
[0.35767497 0.14232503 0.85767497]
[0.14232503 0.85767497 0.35767497]
[0.85767497 0.85767497 0.85767497]
[0.64232503 0.14232503 0.35767497]
[0.14232503 0.35767497 0.64232503]
[0.35767497 0.64232503 0.14232503]
[0.35767497 0.35767497 0.35767497]
[0.14232503 0.64232503 0.85767497]
[0.64232503 0.85767497 0.14232503]
[0.85767497 0.14232503 0.64232503]]
cellpar = Cell([[4.012231739491758, 1.1573855497422603e-36, 0.0], [1.854960508523542e-36, 4.012231739491758, 0.0], [0.0, 0.0, 4.012231739491758]])
forces = [[ 2.39609817e-10 2.39609817e-10 2.39609817e-10]
[-2.39609817e-10 -2.39609817e-10 2.39609817e-10]
[-2.39609817e-10 2.39609817e-10 -2.39609817e-10]
[ 2.39609817e-10 -2.39609817e-10 -2.39609817e-10]
[ 2.39609817e-10 2.39609817e-10 2.39609817e-10]
[-2.39609817e-10 -2.39609817e-10 2.39609817e-10]
[-2.39609817e-10 2.39609817e-10 -2.39609817e-10]
[ 2.39609817e-10 -2.39609817e-10 -2.39609817e-10]
[-2.39609817e-10 -2.39609817e-10 -2.39609817e-10]
[ 2.39609817e-10 2.39609817e-10 -2.39609817e-10]
[ 2.39609817e-10 -2.39609817e-10 2.39609817e-10]
[-2.39609817e-10 2.39609817e-10 2.39609817e-10]
[-2.39609817e-10 -2.39609817e-10 -2.39609817e-10]
[ 2.39609817e-10 2.39609817e-10 -2.39609817e-10]
[ 2.39609817e-10 -2.39609817e-10 2.39609817e-10]
[-2.39609817e-10 2.39609817e-10 2.39609817e-10]]
stress = [-2.12275892e-10 -2.12275892e-10 -2.12275892e-10 0.00000000e+00
0.00000000e+00 2.04181868e-32]
energy per atom = -23.422099653940126
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0