element(s):
['C']
AFLOW prototype label:
A_hR2_166_c
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4675532', '5.0459694', '0.83331463']
model name:
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0. 0. 0.33331463]]
spacegroup = 166
cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]]
=========================================
Step Time Energy fmax
BFGS: 0 16:01:18 -43.716434 4.400403
BFGS: 1 16:01:18 -44.814197 1.248052
BFGS: 2 16:01:18 -44.852994 1.054516
BFGS: 3 16:01:18 -44.875603 1.017929
BFGS: 4 16:01:18 -44.925633 0.954819
BFGS: 5 16:01:18 -44.974133 0.900915
BFGS: 6 16:01:18 -45.020785 0.852391
BFGS: 7 16:01:18 -45.065376 0.807510
BFGS: 8 16:01:18 -45.107809 0.765378
BFGS: 9 16:01:18 -45.148073 0.725502
BFGS: 10 16:01:18 -45.186207 0.687597
BFGS: 11 16:01:18 -45.222278 0.651492
BFGS: 12 16:01:18 -45.256371 0.617071
BFGS: 13 16:01:18 -45.288573 0.584255
BFGS: 14 16:01:18 -45.318975 0.552978
BFGS: 15 16:01:18 -45.348184 0.571649
BFGS: 16 16:01:18 -45.384024 0.875616
BFGS: 17 16:01:18 -45.434639 0.851426
BFGS: 18 16:01:18 -45.458563 0.742295
BFGS: 19 16:01:18 -45.475235 0.728509
BFGS: 20 16:01:18 -45.496013 0.709731
BFGS: 21 16:01:18 -45.515811 0.690583
BFGS: 22 16:01:18 -45.534673 0.670602
BFGS: 23 16:01:18 -45.552639 0.649966
BFGS: 24 16:01:18 -45.569748 0.628696
BFGS: 25 16:01:18 -45.586033 0.606816
BFGS: 26 16:01:18 -45.601534 0.586004
BFGS: 27 16:01:18 -45.627529 0.959567
BFGS: 28 16:01:18 -45.729041 2.367471
BFGS: 29 16:01:18 -45.775528 0.429159
BFGS: 30 16:01:18 -45.776507 0.422589
BFGS: 31 16:01:18 -45.795769 0.273987
BFGS: 32 16:01:18 -45.807065 0.140296
BFGS: 33 16:01:18 -45.810960 0.055718
BFGS: 34 16:01:18 -45.811053 0.051236
BFGS: 35 16:01:18 -45.811386 0.015389
BFGS: 36 16:01:18 -45.811427 0.003955
BFGS: 37 16:01:18 -45.811432 0.000476
BFGS: 38 16:01:18 -45.811432 0.000043
BFGS: 39 16:01:18 -45.811432 0.000001
BFGS: 40 16:01:18 -45.811432 0.000000
BFGS: 41 16:01:18 -45.811432 0.000000
Minimization converged after 41 steps.
Maximum force component: 1.4082871651695979e-10 eV/Angstrom
Maximum stress component: 4.3573229788772855e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 1.84324925e-31 3.33333333e-01]
[0.00000000e+00 1.00000000e+00 6.66666667e-01]
[6.66666667e-01 3.33333333e-01 6.66666667e-01]
[6.66666667e-01 3.33333333e-01 1.00000000e+00]
[3.33333333e-01 6.66666667e-01 1.04338760e-12]
[3.33333333e-01 6.66666667e-01 3.33333333e-01]]
cellpar = Cell([[2.470903243734363, -6.98616975131542e-18, -1.5379007899853267e-15], [-1.2354516218671816, 2.1398649793673328, 1.2364376943461884e-15], [-8.419038189198584e-15, 3.931641106938759e-15, 15.602706096027678]])
forces = [[ 7.59901823e-26 -3.54866629e-26 -1.40828717e-10]
[-7.59895325e-26 3.54866629e-26 1.40828717e-10]
[ 7.59886662e-26 -3.54866629e-26 -1.40828717e-10]
[-7.59895325e-26 3.54866629e-26 1.40828717e-10]
[ 7.59890994e-26 -3.54866629e-26 -1.40828717e-10]
[-7.59896408e-26 3.54868504e-26 1.40828717e-10]]
stress = [ 4.35732298e-12 4.35732298e-12 1.66732851e-22 -1.09797813e-27
2.35116064e-27 -1.07734722e-27]
energy per atom = -7.6352386112256765
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0