element(s):
['Hg']
AFLOW prototype label:
A_mC6_12_ai
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.9199', '0.60088853', '1.5241305', '113.2851', '0.4279977', '0.66453824']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Hg', 'Hg']
representative atom coordinates = [[0. 0. 0. ]
[0.4279977 0. 0.66453824]]
spacegroup = 12
cell = [[5.9199, 0, 0], [0, 3.5572, 0], [-3.5667332521417, 0, 8.2877939886357]]
=========================================
Step Time Energy fmax
BFGS: 0 16:33:32 -0.690707 0.218067
BFGS: 1 16:33:32 -0.692671 0.218699
BFGS: 2 16:33:32 -0.724980 0.229062
BFGS: 3 16:33:32 -0.758834 0.239828
BFGS: 4 16:33:32 -0.794296 0.250990
BFGS: 5 16:33:32 -0.831440 0.262946
BFGS: 6 16:33:32 -0.870329 0.274876
BFGS: 7 16:33:32 -0.911019 0.287541
BFGS: 8 16:33:33 -0.953575 0.300183
BFGS: 9 16:33:33 -0.998066 0.313492
BFGS: 10 16:33:33 -1.044521 0.326524
BFGS: 11 16:33:33 -1.092963 0.339650
BFGS: 12 16:33:33 -1.143417 0.352746
BFGS: 13 16:33:33 -1.195914 0.365679
BFGS: 14 16:33:33 -1.250456 0.378392
BFGS: 15 16:33:33 -1.307004 0.391057
BFGS: 16 16:33:33 -1.365565 0.405605
BFGS: 17 16:33:33 -1.426059 0.419046
BFGS: 18 16:33:33 -1.488330 0.431803
BFGS: 19 16:33:33 -1.552183 0.443017
BFGS: 20 16:33:33 -1.617353 0.452521
BFGS: 21 16:33:33 -1.683585 0.460674
BFGS: 22 16:33:33 -1.750450 0.465707
BFGS: 23 16:33:33 -1.817396 0.467177
BFGS: 24 16:33:33 -1.883796 0.464289
BFGS: 25 16:33:33 -1.948826 0.455811
BFGS: 26 16:33:33 -2.011446 0.439852
BFGS: 27 16:33:33 -2.070257 0.414899
BFGS: 28 16:33:33 -2.123394 0.379443
BFGS: 29 16:33:33 -2.168912 0.331067
BFGS: 30 16:33:33 -2.204659 0.267206
BFGS: 31 16:33:33 -2.228185 0.184333
BFGS: 32 16:33:33 -2.237313 0.170629
BFGS: 33 16:33:33 -2.238652 0.172741
BFGS: 34 16:33:33 -2.254937 0.128142
BFGS: 35 16:33:33 -2.256930 0.082825
BFGS: 36 16:33:33 -2.257529 0.058712
BFGS: 37 16:33:33 -2.257943 0.054752
BFGS: 38 16:33:33 -2.259198 0.060096
BFGS: 39 16:33:33 -2.261020 0.057522
BFGS: 40 16:33:34 -2.263067 0.069383
BFGS: 41 16:33:34 -2.264066 0.059957
BFGS: 42 16:33:34 -2.264350 0.048523
BFGS: 43 16:33:34 -2.264492 0.050703
BFGS: 44 16:33:34 -2.264784 0.051498
BFGS: 45 16:33:34 -2.265383 0.047731
BFGS: 46 16:33:34 -2.266469 0.033201
BFGS: 47 16:33:34 -2.267566 0.034904
BFGS: 48 16:33:34 -2.268018 0.017306
BFGS: 49 16:33:34 -2.268103 0.014972
BFGS: 50 16:33:34 -2.268127 0.014342
BFGS: 51 16:33:34 -2.268175 0.012687
BFGS: 52 16:33:34 -2.268280 0.015441
BFGS: 53 16:33:34 -2.268469 0.019838
BFGS: 54 16:33:34 -2.268677 0.016446
BFGS: 55 16:33:34 -2.268778 0.009176
BFGS: 56 16:33:34 -2.268801 0.008076
BFGS: 57 16:33:35 -2.268805 0.007417
BFGS: 58 16:33:35 -2.268810 0.007625
BFGS: 59 16:33:35 -2.268823 0.007755
BFGS: 60 16:33:35 -2.268843 0.006878
BFGS: 61 16:33:35 -2.268866 0.004232
BFGS: 62 16:33:35 -2.268876 0.001369
BFGS: 63 16:33:35 -2.268878 0.000292
BFGS: 64 16:33:35 -2.268878 0.000030
BFGS: 65 16:33:35 -2.268878 0.000003
BFGS: 66 16:33:35 -2.268878 0.000000
BFGS: 67 16:33:35 -2.268878 0.000000
Minimization converged after 67 steps.
Maximum force component: 9.529069342104899e-10 eV/Angstrom
Maximum stress component: 9.44510992945778e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Hg', 'Hg', 'Hg', 'Hg', 'Hg', 'Hg']
basis = [[0. 0. 0. ]
[0.5 0.5 0. ]
[0.44444572 0. 0.66666859]
[0.55555428 0. 0.33333141]
[0.94444572 0.5 0.66666859]
[0.05555428 0.5 0.33333141]]
cellpar = Cell([[4.44585899529838, -6.2046303124505545e-18, -0.10280529441030993], [-3.3526020086007293e-18, 2.5675040509558427, 5.101138358959479e-18], [-2.818523792662567, 1.3609935298536811e-17, 6.355652578087776]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.15579336e-10 -1.30863065e-27 -9.52906934e-10]
[ 1.15579336e-10 1.30863065e-27 9.52906934e-10]
[-1.15579336e-10 -1.30863065e-27 -9.52906934e-10]
[ 1.15579336e-10 1.30863065e-27 9.52906934e-10]]
stress = [-5.61822947e-11 9.44510993e-11 4.29877396e-11 1.97015671e-26
-1.57568493e-11 -7.34040050e-27]
energy per atom = -0.37814632865518294
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_mC6_12_ai, while relaxed is A_hR3_166_ac. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.