element(s):
['C', 'Fe']
AFLOW prototype label:
AB4_mP10_11_e_4e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.9852', '0.4089933', '0.87735498', '102.649', '0.73977627', '0.13501917', '0.19064933', '0.12620311', '0.47972681', '0.8350018', '0.081032821', '0.67902396', '0.66972022', '0.5039733']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe']
representative atom coordinates = [[0.86498083 0.25 0.73977627]
[0.87379689 0.25 0.19064933]
[0.1649982 0.25 0.47972681]
[0.32097604 0.25 0.08103282]
[0.4960267 0.25 0.66972022]]
spacegroup = 11
cell = [[6.1285, 0, 0], [0, 2.8569, 0], [1.5296035650829, 0, 6.8156681237928]]
=========================================
Step Time Energy fmax
BFGS: 0 16:02:12 -111.146965 9.844651
BFGS: 1 16:02:12 -113.034204 9.581195
BFGS: 2 16:02:12 -114.622742 9.222525
BFGS: 3 16:02:13 -116.010202 8.847281
BFGS: 4 16:02:13 -117.251435 8.445163
BFGS: 5 16:02:13 -118.383997 8.009871
BFGS: 6 16:02:13 -119.431933 7.528549
BFGS: 7 16:02:13 -120.380315 7.080415
BFGS: 8 16:02:13 -121.228594 6.652408
BFGS: 9 16:02:13 -121.974805 6.185471
BFGS: 10 16:02:13 -122.622480 5.674775
BFGS: 11 16:02:13 -123.175095 5.122309
BFGS: 12 16:02:13 -123.642230 4.542728
BFGS: 13 16:02:13 -124.030544 3.902444
BFGS: 14 16:02:13 -124.352514 3.281456
BFGS: 15 16:02:13 -124.612401 2.563775
BFGS: 16 16:02:13 -124.824298 1.945033
BFGS: 17 16:02:14 -124.990753 1.971329
BFGS: 18 16:02:14 -125.126477 2.287611
BFGS: 19 16:02:14 -125.235811 2.427256
BFGS: 20 16:02:14 -125.330334 2.472454
BFGS: 21 16:02:14 -125.406875 2.270002
BFGS: 22 16:02:14 -125.477938 1.966604
BFGS: 23 16:02:14 -125.544149 1.518514
BFGS: 24 16:02:14 -125.601473 0.999070
BFGS: 25 16:02:14 -125.638753 0.568252
BFGS: 26 16:02:14 -125.645449 0.448587
BFGS: 27 16:02:14 -125.648812 0.199640
BFGS: 28 16:02:14 -125.649669 0.159254
BFGS: 29 16:02:14 -125.650913 0.072738
BFGS: 30 16:02:14 -125.651316 0.032482
BFGS: 31 16:02:14 -125.651536 0.021581
BFGS: 32 16:02:14 -125.651580 0.019558
BFGS: 33 16:02:14 -125.651596 0.014036
BFGS: 34 16:02:14 -125.651607 0.006093
BFGS: 35 16:02:14 -125.651609 0.004400
BFGS: 36 16:02:14 -125.651609 0.002163
BFGS: 37 16:02:15 -125.651610 0.000745
BFGS: 38 16:02:15 -125.651610 0.000309
BFGS: 39 16:02:15 -125.651610 0.000177
BFGS: 40 16:02:15 -125.651610 0.000056
BFGS: 41 16:02:15 -125.651610 0.000009
BFGS: 42 16:02:15 -125.651610 0.000001
BFGS: 43 16:02:15 -125.651610 0.000000
BFGS: 44 16:02:15 -125.651610 0.000000
BFGS: 45 16:02:15 -125.651610 0.000000
Minimization converged after 45 steps.
Maximum force component: 7.665662335549669e-09 eV/Angstrom
Maximum stress component: 1.9269870869865527e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.90153763 0.25 0.74226169]
[0.09846237 0.75 0.25773831]
[0.88464353 0.25 0.15815186]
[0.11535647 0.75 0.84184814]
[0.17324594 0.25 0.48452329]
[0.82675406 0.75 0.51547671]
[0.32161658 0.25 0.07771111]
[0.67838342 0.75 0.92228889]
[0.47891999 0.25 0.67884419]
[0.52108001 0.75 0.32115581]]
cellpar = Cell([[6.235737082621813, 1.915343178485805e-19, -0.06402312062466317], [2.0506099965130992e-19, 2.5609010697274, -4.2703440749579665e-18], [1.4955034202409097, -1.0269208111207492e-17, 6.163693803145463]])
forces = [[ 7.00263944e-09 8.01072107e-27 -4.74168960e-09]
[-7.00263944e-09 -8.01097360e-27 4.74168960e-09]
[-3.35146151e-09 -1.20750506e-26 7.20572236e-09]
[ 3.35146151e-09 1.20750506e-26 -7.20572236e-09]
[-2.18389637e-09 -1.28270117e-26 7.66566234e-09]
[ 2.18389637e-09 1.28270117e-26 -7.66566234e-09]
[ 7.07872388e-09 1.09568934e-26 -6.50590734e-09]
[-7.07872388e-09 -1.09568934e-26 6.50590734e-09]
[-2.36837274e-09 -5.48018055e-27 3.26347734e-09]
[ 2.36837274e-09 5.48018055e-27 -3.26347734e-09]]
stress = [-1.92698709e-10 -1.33135392e-10 -1.85257950e-10 -2.13126569e-30
4.85003231e-11 1.32812845e-29]
energy per atom = -12.565160969267648
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0