element(s):
['Al', 'Au']
AFLOW prototype label:
AB_mP8_11_2e_2e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.4739', '0.51401783', '0.99687978', '92.9612', '0.81795767', '0.42036014', '0.31911071', '0.042039596', '0.97253683', '0.80659101', '0.50507911', '0.68852277']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Au', 'Au']
representative atom coordinates = [[0.18204233 0.25 0.57963986]
[0.68088929 0.25 0.9579604 ]
[0.02746317 0.25 0.19340899]
[0.49492089 0.25 0.31147723]]
spacegroup = 11
cell = [[6.4739, 0, 0], [0, 3.3277, 0], [-0.33339610654779, 0, 6.4450826779909]]
=========================================
Step Time Energy fmax
BFGS: 0 14:18:18 -105.130296 16.281576
BFGS: 1 14:18:18 -107.465144 16.405371
BFGS: 2 14:18:18 -109.704411 16.483590
BFGS: 3 14:18:18 -111.858462 16.517979
BFGS: 4 14:18:18 -113.930321 16.524364
BFGS: 5 14:18:18 -115.919680 16.523769
BFGS: 6 14:18:18 -117.824502 16.471866
BFGS: 7 14:18:18 -119.648906 16.406164
BFGS: 8 14:18:18 -121.395150 16.313097
BFGS: 9 14:18:18 -123.060141 16.220708
BFGS: 10 14:18:18 -124.641859 16.098007
BFGS: 11 14:18:18 -126.143908 15.974137
BFGS: 12 14:18:18 -127.568047 15.843702
BFGS: 13 14:18:18 -128.915621 15.703410
BFGS: 14 14:18:19 -130.190037 15.558293
BFGS: 15 14:18:19 -131.394938 15.412900
BFGS: 16 14:18:19 -132.530481 15.266257
BFGS: 17 14:18:19 -133.602098 15.107201
BFGS: 18 14:18:19 -134.616649 14.952031
BFGS: 19 14:18:19 -135.579701 14.815810
BFGS: 20 14:18:19 -136.498839 14.650975
BFGS: 21 14:18:19 -137.379514 14.466308
BFGS: 22 14:18:19 -138.231005 14.271829
BFGS: 23 14:18:19 -139.053516 14.044736
BFGS: 24 14:18:19 -139.850915 13.792242
BFGS: 25 14:18:19 -140.625667 13.507653
BFGS: 26 14:18:20 -141.379423 13.173721
BFGS: 27 14:18:20 -142.114819 12.797268
BFGS: 28 14:18:20 -142.829844 12.351473
BFGS: 29 14:18:21 -143.527262 11.836187
BFGS: 30 14:18:21 -144.200061 11.207406
BFGS: 31 14:18:22 -144.849765 10.481977
BFGS: 32 14:18:22 -145.466356 9.587510
BFGS: 33 14:18:22 -146.051505 8.569582
BFGS: 34 14:18:22 -146.583283 7.304809
BFGS: 35 14:18:23 -147.069936 5.873978
BFGS: 36 14:18:23 -147.485428 4.867881
BFGS: 37 14:18:23 -147.824050 4.825941
BFGS: 38 14:18:23 -148.070072 4.848561
BFGS: 39 14:18:23 -148.208738 5.104510
BFGS: 40 14:18:23 -148.266541 4.889293
BFGS: 41 14:18:24 -148.408204 4.166804
BFGS: 42 14:18:24 -148.568322 3.036968
BFGS: 43 14:18:24 -148.665373 1.566823
BFGS: 44 14:18:24 -148.704410 0.637510
BFGS: 45 14:18:24 -148.714494 0.689272
BFGS: 46 14:18:25 -148.722164 0.805068
BFGS: 47 14:18:25 -148.732844 0.799662
BFGS: 48 14:18:25 -148.741908 0.554844
BFGS: 49 14:18:25 -148.744781 0.428269
BFGS: 50 14:18:25 -148.748111 0.313417
BFGS: 51 14:18:25 -148.754623 0.296566
BFGS: 52 14:18:25 -148.758408 0.236427
BFGS: 53 14:18:26 -148.761398 0.116796
BFGS: 54 14:18:26 -148.762612 0.083875
BFGS: 55 14:18:26 -148.763130 0.078644
BFGS: 56 14:18:26 -148.763428 0.063596
BFGS: 57 14:18:26 -148.763596 0.018645
BFGS: 58 14:18:27 -148.763611 0.004589
BFGS: 59 14:18:28 -148.763612 0.001999
BFGS: 60 14:18:30 -148.763612 0.000433
BFGS: 61 14:18:30 -148.763612 0.000065
BFGS: 62 14:18:31 -148.763612 0.000016
BFGS: 63 14:18:32 -148.763612 0.000007
BFGS: 64 14:18:33 -148.763612 0.000002
BFGS: 65 14:18:34 -148.763612 0.000000
BFGS: 66 14:18:35 -148.763612 0.000000
BFGS: 67 14:18:36 -148.763612 0.000000
Minimization converged after 67 steps.
Maximum force component: 3.1643287876038598e-09 eV/Angstrom
Maximum stress component: 7.57237540818847e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au']
basis = [[0.1749645 0.25 0.59511846]
[0.8250355 0.75 0.40488154]
[0.67670432 0.25 0.02528769]
[0.32329568 0.75 0.97471231]
[0.06315425 0.25 0.18706889]
[0.93684575 0.75 0.81293111]
[0.46886382 0.25 0.31864384]
[0.53113618 0.75 0.68135616]]
cellpar = Cell([[6.20441799769712, 7.668752923135609e-18, -0.39595067444252946], [4.274167427140775e-18, 2.517476708580515, -3.6121816756783285e-17], [-0.6682468411254996, -6.798603527527746e-17, 6.125654547719761]])
forces = [[ 6.22914015e-10 1.38198319e-27 -9.51893312e-11]
[-6.22914015e-10 -1.38198319e-27 9.51893312e-11]
[-1.23355698e-09 7.68930985e-27 -7.55653985e-10]
[ 1.23355698e-09 -7.68930985e-27 7.55653985e-10]
[ 3.16432879e-09 -8.19237727e-27 8.94335309e-10]
[-3.16432879e-09 8.19237727e-27 -8.94335309e-10]
[-1.48037189e-09 -1.77219270e-26 1.53390304e-09]
[ 1.48037189e-09 1.77219270e-26 -1.53390304e-09]]
stress = [-7.57237541e-11 -7.05952194e-11 -4.84104638e-11 2.58343138e-26
-1.21792356e-11 6.60341162e-27]
energy per atom = -18.595451491356506
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0