element(s):
['Fe', 'V']
AFLOW prototype label:
AB3_cP8_223_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.6798']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'V']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.   0.5 ]]
spacegroup =  223
cell =  [[4.6798, 0, 0], [0, 4.6798, 0], [0, 0, 4.6798]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:03:30      100.503786      194.7568
BFGS:    1 09:03:30       72.835026      174.5442
BFGS:    2 09:03:30       48.055311      156.1545
BFGS:    3 09:03:30       25.900951      139.5242
BFGS:    4 09:03:30        6.123211      124.4273
BFGS:    5 09:03:30      -11.498191      110.7499
BFGS:    6 09:03:30      -27.166077       98.3595
BFGS:    7 09:03:30      -41.066240       87.1823
BFGS:    8 09:03:30      -53.373266       77.0557
BFGS:    9 09:03:30      -64.230364       67.8798
BFGS:   10 09:03:30      -73.776819       59.5448
BFGS:   11 09:03:30      -82.133404       52.0021
BFGS:   12 09:03:30      -89.413406       45.1788
BFGS:   13 09:03:30      -95.719710       39.0090
BFGS:   14 09:03:30     -101.145773       33.4328
BFGS:   15 09:03:30     -105.776499       28.3959
BFGS:   16 09:03:30     -109.689036       23.8491
BFGS:   17 09:03:30     -112.953489       19.7477
BFGS:   18 09:03:30     -115.634269       16.0794
BFGS:   19 09:03:30     -117.795296       12.7777
BFGS:   20 09:03:30     -119.483229        9.7812
BFGS:   21 09:03:30     -120.745521        7.1172
BFGS:   22 09:03:30     -121.628522        4.7001
BFGS:   23 09:03:30     -122.168098        2.5342
BFGS:   24 09:03:30     -122.400185        0.5966
BFGS:   25 09:03:30     -122.414873        0.0427
BFGS:   26 09:03:30     -122.414950        0.0008
BFGS:   27 09:03:30     -122.414950        0.0000
BFGS:   28 09:03:30     -122.414950        0.0000
Minimization converged after 28 steps.
Maximum force component: 2.835420163518326e-30 eV/Angstrom
Maximum stress component: 1.6702222783466653e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'V', 'V', 'V', 'V', 'V', 'V']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [2.50000000e-01 0.00000000e+00 5.00000000e-01]
 [7.50000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 0.00000000e+00]
 [5.00000000e-01 7.50000000e-01 0.00000000e+00]
 [2.23688738e-34 5.00000000e-01 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]]
cellpar =  Cell([[5.391483108274846, 5.149379380708767e-32, -7.96085730556371e-33], [3.0583963304472405e-32, 5.391483108274846, 2.3615143186709222e-17], [1.1776520242926846e-32, 2.36151431867092e-17, 5.391483108274846]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.51317635e-64  4.43034401e-32  1.94052742e-49]
 [ 7.53952906e-64  1.32910320e-31  5.82158226e-49]
 [-1.60843287e-62 -2.83542016e-30 -1.24193755e-47]
 [ 1.62778711e-62  2.83542016e-30  8.86068801e-32]
 [-4.43034401e-32 -4.23140008e-64  6.54167615e-65]
 [ 4.43034401e-32  4.23140008e-64 -6.54167615e-65]]
stress =  [-1.67022228e-12 -1.67022228e-12 -1.67022228e-12  6.58496857e-29
  3.39438049e-61  1.15185716e-60]
energy per atom =  -15.301868802010762
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0