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:
DUNN_WenTadmor_2019v3_C__MO_714772088128_000
==== 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 15:34:25 -119.259913 1.013075
BFGS: 1 15:34:26 -119.324631 0.994114
BFGS: 2 15:34:26 -119.514134 0.924763
BFGS: 3 15:34:27 -119.654262 0.845484
BFGS: 4 15:34:27 -119.752268 0.755943
BFGS: 5 15:34:27 -119.829386 0.665591
BFGS: 6 15:34:28 -119.905597 0.598314
BFGS: 7 15:34:28 -119.984534 0.554619
BFGS: 8 15:34:29 -120.065059 0.570419
BFGS: 9 15:34:29 -120.145024 0.559224
BFGS: 10 15:34:29 -120.221879 0.525516
BFGS: 11 15:34:30 -120.292983 0.472951
BFGS: 12 15:34:30 -120.355811 0.404495
BFGS: 13 15:34:31 -120.408014 0.322467
BFGS: 14 15:34:31 -120.447795 0.229672
BFGS: 15 15:34:31 -120.473607 0.130846
BFGS: 16 15:34:32 -120.483298 0.040230
BFGS: 17 15:34:33 -120.483867 0.019305
BFGS: 18 15:34:33 -120.484151 0.010067
BFGS: 19 15:34:34 -120.484279 0.003088
BFGS: 20 15:34:34 -120.484296 0.001084
BFGS: 21 15:34:35 -120.484297 0.000134
BFGS: 22 15:34:35 -120.484297 0.000004
BFGS: 23 15:34:36 -120.484297 0.000000
BFGS: 24 15:34:36 -120.484297 0.000000
Minimization converged after 24 steps.
Maximum force component: 1.1372436428691996e-09 eV/Angstrom
Maximum stress component: 1.3247771022921317e-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 = [[0.15732602 0.15732602 0.15732602]
[0.34267398 0.84267398 0.65732602]
[0.84267398 0.65732602 0.34267398]
[0.65732602 0.34267398 0.84267398]
[0.65732602 0.65732602 0.65732602]
[0.84267398 0.34267398 0.15732602]
[0.34267398 0.15732602 0.84267398]
[0.15732602 0.84267398 0.34267398]
[0.84267398 0.84267398 0.84267398]
[0.65732602 0.15732602 0.34267398]
[0.15732602 0.34267398 0.65732602]
[0.34267398 0.65732602 0.15732602]
[0.34267398 0.34267398 0.34267398]
[0.15732602 0.65732602 0.84267398]
[0.65732602 0.84267398 0.15732602]
[0.84267398 0.15732602 0.65732602]]
cellpar = Cell([[4.267433857800573, -1.8037627528898242e-37, 0.0], [-6.120075565986971e-37, 4.267433857800573, 0.0], [0.0, 0.0, 4.267433857800573]])
forces = [[-1.13724364e-09 -1.13724364e-09 -1.13724364e-09]
[ 1.13724364e-09 1.13724364e-09 -1.13724364e-09]
[ 1.13724364e-09 -1.13724364e-09 1.13724364e-09]
[-1.13724364e-09 1.13724364e-09 1.13724364e-09]
[-1.13724364e-09 -1.13724364e-09 -1.13724364e-09]
[ 1.13724364e-09 1.13724364e-09 -1.13724364e-09]
[ 1.13724364e-09 -1.13724364e-09 1.13724364e-09]
[-1.13724364e-09 1.13724364e-09 1.13724364e-09]
[ 1.13724364e-09 1.13724364e-09 1.13724364e-09]
[-1.13724364e-09 -1.13724364e-09 1.13724364e-09]
[-1.13724364e-09 1.13724364e-09 -1.13724364e-09]
[ 1.13724364e-09 -1.13724364e-09 -1.13724364e-09]
[ 1.13724364e-09 1.13724364e-09 1.13724364e-09]
[-1.13724364e-09 -1.13724364e-09 1.13724364e-09]
[-1.13724364e-09 1.13724364e-09 -1.13724364e-09]
[ 1.13724364e-09 -1.13724364e-09 -1.13724364e-09]]
stress = [ 1.32477710e-10 1.32477710e-10 1.32477710e-10 0.00000000e+00
0.00000000e+00 -1.40590993e-64]
energy per atom = -0.21654326705491034
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0