element(s):
['Cd', 'S']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.189', '1.6254237', '5.9156625e-05', '0.37694084']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Cd', 'S']
representative atom coordinates = [[3.3333333e-01 6.6666667e-01 5.9156625e-05]
[3.3333333e-01 6.6666667e-01 3.7694084e-01]]
spacegroup = 186
cell = [[4.189, 0, 0], [-2.0945, 3.627780416453, 0], [0, 0, 6.8089]]
=========================================
Step Time Energy fmax
BFGS: 0 12:57:34 -5.394499 1.661890
BFGS: 1 12:57:34 -5.508710 1.645213
BFGS: 2 12:57:34 -5.743074 1.582949
BFGS: 3 12:57:34 -5.964381 1.478314
BFGS: 4 12:57:34 -6.164886 1.312904
BFGS: 5 12:57:34 -6.335157 1.076097
BFGS: 6 12:57:34 -6.464878 0.810504
BFGS: 7 12:57:34 -6.540233 0.381629
BFGS: 8 12:57:34 -6.551821 0.136480
BFGS: 9 12:57:34 -6.552891 0.112154
BFGS: 10 12:57:34 -6.553454 0.137580
BFGS: 11 12:57:34 -6.568957 0.625163
BFGS: 12 12:57:34 -6.579936 1.043321
BFGS: 13 12:57:34 -6.596098 1.059384
BFGS: 14 12:57:34 -6.651857 0.788354
BFGS: 15 12:57:34 -6.707547 0.734223
BFGS: 16 12:57:34 -6.782874 0.888380
BFGS: 17 12:57:34 -6.870130 1.011545
BFGS: 18 12:57:34 -6.972739 1.151485
BFGS: 19 12:57:34 -7.090875 1.302934
BFGS: 20 12:57:34 -7.225021 1.445991
BFGS: 21 12:57:34 -7.376937 1.596858
BFGS: 22 12:57:34 -7.546358 1.742838
BFGS: 23 12:57:34 -7.733610 1.877314
BFGS: 24 12:57:34 -7.937712 1.983899
BFGS: 25 12:57:34 -8.156550 2.044099
BFGS: 26 12:57:34 -8.383501 1.993963
BFGS: 27 12:57:34 -8.610595 1.785964
BFGS: 28 12:57:34 -8.819260 1.301501
BFGS: 29 12:57:34 -8.972884 0.593049
BFGS: 30 12:57:34 -8.992017 0.981031
BFGS: 31 12:57:34 -9.006471 0.133591
BFGS: 32 12:57:34 -9.007590 0.087398
BFGS: 33 12:57:34 -9.007939 0.014068
BFGS: 34 12:57:34 -9.007948 0.001973
BFGS: 35 12:57:34 -9.007948 0.000069
BFGS: 36 12:57:34 -9.007948 0.000001
BFGS: 37 12:57:34 -9.007948 0.000000
Minimization converged after 37 steps.
Maximum force component: 1.1461829388714153e-08 eV/Angstrom
Maximum stress component: 2.7505551508655195e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cd', 'Cd', 'S', 'S']
basis = [[0.33333333 0.66666667 0.9385 ]
[0.66666666 0.33333334 0.4385 ]
[0.33333333 0.66666667 0.4385 ]
[0.66666666 0.33333334 0.9385 ]]
cellpar = Cell([[4.024769277152785, 6.103407090871807e-17, -1.689278842447239e-36], [-2.0123846385763926, 3.485552438385446, 5.512483099962363e-37], [-1.3749168849382618e-35, 3.9054809565362476e-36, 4.665558081139479]])
forces = [[ 3.37774442e-44 -9.59455560e-45 -1.14618294e-08]
[ 3.37774442e-44 -9.59455560e-45 -1.14618294e-08]
[ 8.59891266e-31 -5.72836677e-31 1.14618282e-08]
[-6.61454820e-31 2.29134671e-31 1.14618282e-08]]
stress = [-2.75055515e-10 -2.75055515e-10 2.26374228e-10 3.01979061e-45
2.44164948e-46 -8.68217407e-26]
energy per atom = -2.2519870623243152
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hP4_186_b_b, while relaxed is AB_hP4_194_c_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.