element(s):
['Fe', 'W']
AFLOW prototype label:
A2B_hP12_194_ah_f
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.9329', '1.61848', '0.56253375', '0.16916731']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'W']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.83083269 0.66166538 0.25      ]
 [0.33333333 0.66666667 0.06253375]]
spacegroup =  194
cell =  [[4.9329, 0, 0], [-2.46645, 4.2720167143283, 0], [0, 0, 7.9838]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:05:35     -287.701377       15.9397
BFGS:    1 15:05:35     -289.400609       11.5587
BFGS:    2 15:05:35     -290.621298        9.9927
BFGS:    3 15:05:35     -291.418500        6.4218
BFGS:    4 15:05:35     -292.007487        3.9658
BFGS:    5 15:05:35     -292.266584        1.7473
BFGS:    6 15:05:35     -292.320819        0.2999
BFGS:    7 15:05:35     -292.322524        0.1486
BFGS:    8 15:05:35     -292.324186        0.0896
BFGS:    9 15:05:35     -292.324427        0.0244
BFGS:   10 15:05:35     -292.324447        0.0041
BFGS:   11 15:05:35     -292.324447        0.0003
BFGS:   12 15:05:35     -292.324447        0.0000
BFGS:   13 15:05:36     -292.324447        0.0000
BFGS:   14 15:05:36     -292.324447        0.0000
Minimization converged after 14 steps.
Maximum force component: 8.439585085146842e-09 eV/Angstrom
Maximum stress component: 2.335107299201061e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'W', 'W', 'W', 'W']
basis =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.83203752 0.66407503 0.25      ]
 [0.33592497 0.16796248 0.25      ]
 [0.83203752 0.16796248 0.25      ]
 [0.16796248 0.33592497 0.75      ]
 [0.66407503 0.83203752 0.75      ]
 [0.16796248 0.83203752 0.75      ]
 [0.33333333 0.66666667 0.06259381]
 [0.66666667 0.33333333 0.56259381]
 [0.66666667 0.33333333 0.93740619]
 [0.33333333 0.66666667 0.43740619]]
cellpar =  Cell([[5.012836563706916, 9.908175376742455e-19, 1.4535720906352666e-36], [-2.506418281853458, 4.341243809189679, -1.928978098929018e-36], [6.562142015810793e-37, 8.906623277538906e-36, 8.186961318686985]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.75289226e-25 -6.99436722e-10  1.93690404e-46]
 [ 6.05729970e-10  3.49718361e-10  7.87983016e-47]
 [-6.05729970e-10  3.49718361e-10 -2.72488706e-46]
 [ 1.10499832e-25  6.99436722e-10 -1.93690404e-46]
 [-6.05729970e-10 -3.49718361e-10 -7.87983016e-47]
 [ 6.05729970e-10 -3.49718361e-10  2.72488706e-46]
 [ 3.21297502e-30 -7.13466150e-31 -8.43958509e-09]
 [ 3.29535899e-30 -1.14154584e-30 -8.43958509e-09]
 [ 1.64767950e-31  5.70772920e-31  8.43958509e-09]
 [ 3.29535899e-30 -1.14154584e-30  8.43958509e-09]]
stress =  [ 3.46647771e-11  3.46647771e-11 -2.33510730e-10  1.47969518e-32
 -1.28145362e-32 -9.93046014e-27]
energy per atom =  -24.36037059939389
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0