element(s):
['Al', 'Ti']
AFLOW prototype label:
A2B_tI24_141_2e_e
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0175', '6.0773367', '0.12488557', '0.2888066', '0.95334467']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Ti']
representative atom coordinates = [[0. 0. 0.24988557]
[0. 0. 0.4138066 ]
[0. 0. 0.07834467]]
spacegroup = 141
cell = [[4.0175, 0, 0], [0, 4.0175, 0], [0, 0, 24.4157]]
=========================================
Step Time Energy fmax
BFGS: 0 11:58:34 -311.043032 12.073596
BFGS: 1 11:58:34 -312.842355 11.900575
BFGS: 2 11:58:35 -314.625876 11.725885
BFGS: 3 11:58:35 -316.415452 11.544432
BFGS: 4 11:58:35 -318.217807 11.352574
BFGS: 5 11:58:35 -320.030844 11.150659
BFGS: 6 11:58:36 -321.856800 10.937637
BFGS: 7 11:58:36 -323.697488 10.712497
BFGS: 8 11:58:36 -325.554139 10.474213
BFGS: 9 11:58:37 -327.427124 10.221742
BFGS: 10 11:58:37 -329.315991 9.975070
BFGS: 11 11:58:37 -331.218963 9.710871
BFGS: 12 11:58:38 -333.132422 9.409409
BFGS: 13 11:58:38 -335.049772 9.093300
BFGS: 14 11:58:38 -336.964146 8.767607
BFGS: 15 11:58:39 -338.863642 8.410578
BFGS: 16 11:58:39 -340.735810 8.030624
BFGS: 17 11:58:39 -342.567937 7.616292
BFGS: 18 11:58:40 -344.333903 7.172556
BFGS: 19 11:58:40 -346.009758 6.696199
BFGS: 20 11:58:40 -347.570420 6.207175
BFGS: 21 11:58:41 -348.984240 5.660419
BFGS: 22 11:58:41 -350.228097 5.076689
BFGS: 23 11:58:41 -351.280284 4.459520
BFGS: 24 11:58:41 -352.126881 3.812339
BFGS: 25 11:58:42 -352.765842 3.148879
BFGS: 26 11:58:42 -353.211338 2.486252
BFGS: 27 11:58:42 -353.497347 1.847362
BFGS: 28 11:58:43 -353.677549 1.658304
BFGS: 29 11:58:43 -353.814381 2.073940
BFGS: 30 11:58:43 -353.940153 2.298096
BFGS: 31 11:58:44 -354.057359 2.381938
BFGS: 32 11:58:44 -354.171109 2.381709
BFGS: 33 11:58:44 -354.280460 2.325274
BFGS: 34 11:58:45 -354.383359 2.227742
BFGS: 35 11:58:45 -354.477661 2.110825
BFGS: 36 11:58:45 -354.561755 1.962005
BFGS: 37 11:58:46 -354.634589 1.795090
BFGS: 38 11:58:46 -354.695608 1.613009
BFGS: 39 11:58:46 -354.744734 1.419636
BFGS: 40 11:58:47 -354.782599 1.215325
BFGS: 41 11:58:47 -354.810448 1.004527
BFGS: 42 11:58:47 -354.830734 0.785315
BFGS: 43 11:58:47 -354.847156 0.677716
BFGS: 44 11:58:48 -354.864518 0.636167
BFGS: 45 11:58:48 -354.886140 0.681081
BFGS: 46 11:58:48 -354.913977 0.656906
BFGS: 47 11:58:49 -354.946022 0.529508
BFGS: 48 11:58:49 -354.973497 0.213885
BFGS: 49 11:58:49 -354.977303 0.113802
BFGS: 50 11:58:50 -354.978307 0.026484
BFGS: 51 11:58:50 -354.978380 0.005120
BFGS: 52 11:58:50 -354.978382 0.003697
BFGS: 53 11:58:51 -354.978383 0.000725
BFGS: 54 11:58:51 -354.978383 0.000388
BFGS: 55 11:58:51 -354.978383 0.000058
BFGS: 56 11:58:51 -354.978383 0.000010
BFGS: 57 11:58:52 -354.978383 0.000000
BFGS: 58 11:58:52 -354.978383 0.000000
Minimization converged after 58 steps.
Maximum force component: 9.586091611797263e-10 eV/Angstrom
Maximum stress component: 7.021668004060076e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.00000000e+00 0.00000000e+00 2.49970510e-01]
[5.00000000e-01 5.00000000e-01 7.49970510e-01]
[5.82439066e-33 5.00000000e-01 4.99970510e-01]
[5.00000000e-01 0.00000000e+00 9.99970510e-01]
[5.00000000e-01 1.45277010e-33 5.00029490e-01]
[2.15038583e-33 5.00000000e-01 2.94902878e-05]
[5.00000000e-01 5.00000000e-01 2.50029490e-01]
[0.00000000e+00 0.00000000e+00 7.50029490e-01]
[0.00000000e+00 1.06882371e-32 4.37847455e-01]
[5.00000000e-01 5.00000000e-01 9.37847455e-01]
[0.00000000e+00 5.00000000e-01 6.87847455e-01]
[5.00000000e-01 0.00000000e+00 1.87847455e-01]
[5.00000000e-01 0.00000000e+00 3.12152545e-01]
[2.48662359e-34 5.00000000e-01 8.12152545e-01]
[5.00000000e-01 5.00000000e-01 6.21525450e-02]
[3.31136491e-33 0.00000000e+00 5.62152545e-01]
[6.57911515e-33 4.33236797e-33 8.00535495e-02]
[5.00000000e-01 5.00000000e-01 5.80053550e-01]
[0.00000000e+00 5.00000000e-01 3.30053550e-01]
[5.00000000e-01 0.00000000e+00 8.30053550e-01]
[5.00000000e-01 0.00000000e+00 6.69946450e-01]
[8.19623120e-33 5.00000000e-01 1.69946450e-01]
[5.00000000e-01 5.00000000e-01 4.19946450e-01]
[5.74143606e-34 0.00000000e+00 9.19946450e-01]]
cellpar = Cell([[3.711945790998523, -4.6401450459371204e-37, -1.4725588644279326e-35], [1.0709570311204001e-36, 3.711945790998523, -1.4528782485525136e-18], [-1.1871236156343274e-34, -6.866473844745091e-18, 24.455145788980996]])
forces = [[-7.32052229e-31 2.01337981e-28 -7.15115641e-10]
[-3.66026115e-31 2.00971955e-28 -7.15115641e-10]
[-3.66026115e-31 2.01337981e-28 -7.15115641e-10]
[-3.66026115e-31 2.00239903e-28 -7.15115641e-10]
[-3.66026115e-31 -2.01337981e-28 7.15115641e-10]
[-7.32052229e-31 -2.01429488e-28 7.15115641e-10]
[-3.47137847e-45 -2.00788942e-28 7.15115641e-10]
[-2.74519586e-31 -2.00788942e-28 7.15115641e-10]
[-4.65336655e-45 -2.69522660e-28 9.58609161e-10]
[-4.65336655e-45 -2.66594452e-28 9.58609161e-10]
[-4.65336655e-45 -2.69522660e-28 9.58609161e-10]
[-4.65336655e-45 -2.68790608e-28 9.58609161e-10]
[-3.66026115e-31 2.67326504e-28 -9.58609161e-10]
[-3.66026115e-31 2.72450869e-28 -9.58609161e-10]
[-1.46410446e-30 2.68790608e-28 -9.58609161e-10]
[-1.09807834e-30 2.69156634e-28 -9.58609161e-10]
[-1.83013057e-31 -9.74086107e-29 3.49530818e-10]
[-3.66026115e-31 -9.77746368e-29 3.49530818e-10]
[-3.66026115e-31 -9.83236760e-29 3.49530818e-10]
[-7.32052229e-31 -9.83236760e-29 3.49530818e-10]
[ 3.66026115e-31 9.88727152e-29 -3.49530818e-10]
[ 1.69672384e-45 9.81406629e-29 -3.49530818e-10]
[ 3.66026115e-31 9.85066890e-29 -3.49530818e-10]
[ 7.32052229e-31 9.75916238e-29 -3.49530818e-10]]
stress = [ 1.03991628e-11 1.03991628e-11 7.02166800e-11 5.13593061e-26
-1.47441199e-44 -1.07850540e-59]
energy per atom = -14.790765973715756
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0