element(s):
['I']
AFLOW prototype label:
A_oI2_71_a
Parameter names:
['a', 'b/a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.7854', '0.43612129', '0.33737792']
model name:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000
==== Building ASE atoms object with: ====
representative atom symbols = ['I']
representative atom coordinates = [[0 0 0]]
spacegroup = 71
cell = [[2.964, 0, 0], [0, 8.7854, 0], [0, 0, 3.8315]]
=========================================
Step Time Energy fmax
BFGS: 0 09:44:43 16.910759 52.537112
BFGS: 1 09:44:43 14.302049 45.471730
BFGS: 2 09:44:44 11.861159 39.352471
BFGS: 3 09:44:44 9.735587 34.039879
BFGS: 4 09:44:44 7.902427 29.453926
BFGS: 5 09:44:44 6.323584 25.463957
BFGS: 6 09:44:44 4.965898 21.965318
BFGS: 7 09:44:44 3.801377 18.882232
BFGS: 8 09:44:44 2.806108 16.162611
BFGS: 9 09:44:44 1.959143 13.769379
BFGS: 10 09:44:44 1.240108 11.701284
BFGS: 11 09:44:45 0.634529 9.857504
BFGS: 12 09:44:45 0.126451 8.266633
BFGS: 13 09:44:45 -0.298237 6.900032
BFGS: 14 09:44:45 -0.652071 5.732321
BFGS: 15 09:44:45 -0.946078 4.740589
BFGS: 16 09:44:45 -1.189876 3.903798
BFGS: 17 09:44:45 -1.391764 3.202354
BFGS: 18 09:44:45 -1.558827 2.617855
BFGS: 19 09:44:45 -1.697029 2.132998
BFGS: 20 09:44:45 -1.811302 1.731651
BFGS: 21 09:44:45 -1.905644 1.399071
BFGS: 22 09:44:46 -1.983226 1.122191
BFGS: 23 09:44:46 -2.046518 0.889900
BFGS: 24 09:44:46 -2.097425 0.693179
BFGS: 25 09:44:46 -2.137437 0.525044
BFGS: 26 09:44:46 -2.167754 0.380289
BFGS: 27 09:44:46 -2.189391 0.255108
BFGS: 28 09:44:46 -2.203252 0.146720
BFGS: 29 09:44:46 -2.210176 0.079400
BFGS: 30 09:44:46 -2.211377 0.056277
BFGS: 31 09:44:46 -2.211485 0.048634
BFGS: 32 09:44:46 -2.211774 0.035517
BFGS: 33 09:44:46 -2.211849 0.027126
BFGS: 34 09:44:47 -2.211914 0.013917
BFGS: 35 09:44:47 -2.211919 0.009629
BFGS: 36 09:44:47 -2.211924 0.007741
BFGS: 37 09:44:47 -2.211938 0.007101
BFGS: 38 09:44:47 -2.211948 0.004204
BFGS: 39 09:44:47 -2.211953 0.002430
BFGS: 40 09:44:47 -2.211953 0.000491
BFGS: 41 09:44:47 -2.211953 0.000025
BFGS: 42 09:44:47 -2.211953 0.000001
BFGS: 43 09:44:47 -2.211953 0.000000
BFGS: 44 09:44:47 -2.211953 0.000000
Minimization converged after 44 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.22777790978216e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['I', 'I']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5]]
cellpar = Cell([[5.186386413756514, -3.6877351463799334e-16, 1.9114369021421724e-16], [4.843784150353676e-16, 7.304048261365759, -4.981781133865239e-17], [-1.3187532591286128e-15, -1.784843246663689e-17, 5.186386413852393]])
forces = [[0. 0. 0.]
[0. 0. 0.]]
stress = [-3.47358736e-12 -7.22777791e-12 -1.44881745e-12 1.33628079e-27
-5.14842570e-28 -7.20300257e-28]
energy per atom = -1.1059765753028021
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oI2_71_a, while relaxed is A_cF4_225_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.