element(s):
['Al', 'U']
AFLOW prototype label:
A2B_hP24_194_fgh_ef
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'x5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6027', '3.2856301', '0.089841987', '0.62718468', '0.34357231', '0.83724254']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Al', 'U', 'U']
representative atom coordinates = [[0.33333333 0.66666667 0.62718468]
[0.5 0. 0. ]
[0.83724254 0.67448508 0.25 ]
[0. 0. 0.08984199]
[0.33333333 0.66666667 0.34357231]]
spacegroup = 194
cell = [[5.6027, 0, 0], [-2.80135, 4.8520805297831, 0], [0, 0, 18.4084]]
=========================================
Step Time Energy fmax
BFGS: 0 10:13:45 -261.759486 8.838340
BFGS: 1 10:13:45 -263.881352 8.298256
BFGS: 2 10:13:46 -265.333696 7.977925
BFGS: 3 10:13:46 -266.773615 7.876083
BFGS: 4 10:13:47 -268.244741 7.807250
BFGS: 5 10:13:48 -269.722706 7.721911
BFGS: 6 10:13:48 -271.189819 7.618965
BFGS: 7 10:13:49 -272.607181 7.494031
BFGS: 8 10:13:50 -273.912161 7.332232
BFGS: 9 10:13:50 -275.043152 7.125137
BFGS: 10 10:13:51 -275.978116 6.865272
BFGS: 11 10:13:51 -276.744467 6.560818
BFGS: 12 10:13:52 -277.386490 6.223278
BFGS: 13 10:13:53 -277.939101 5.864086
BFGS: 14 10:13:53 -278.423654 5.496489
BFGS: 15 10:13:54 -278.853269 5.123615
BFGS: 16 10:13:55 -279.235910 4.754105
BFGS: 17 10:13:55 -279.578014 4.391615
BFGS: 18 10:13:56 -279.884727 4.037862
BFGS: 19 10:13:57 -280.160159 3.693280
BFGS: 20 10:13:57 -280.407537 3.357493
BFGS: 21 10:13:58 -280.629353 3.032717
BFGS: 22 10:13:59 -280.827991 2.722196
BFGS: 23 10:14:00 -281.004673 2.406920
BFGS: 24 10:14:00 -281.160313 2.104236
BFGS: 25 10:14:01 -281.295757 1.794961
BFGS: 26 10:14:02 -281.411609 1.509858
BFGS: 27 10:14:02 -281.508020 1.197737
BFGS: 28 10:14:03 -281.585799 0.924370
BFGS: 29 10:14:04 -281.645017 0.679255
BFGS: 30 10:14:04 -281.687126 0.508378
BFGS: 31 10:14:05 -281.714050 0.619585
BFGS: 32 10:14:06 -281.731126 0.743763
BFGS: 33 10:14:06 -281.745918 0.695941
BFGS: 34 10:14:07 -281.785058 0.674231
BFGS: 35 10:14:08 -281.800660 0.748680
BFGS: 36 10:14:08 -281.807859 0.613824
BFGS: 37 10:14:09 -281.815272 0.320588
BFGS: 38 10:14:10 -281.820174 0.192703
BFGS: 39 10:14:11 -281.822050 0.092369
BFGS: 40 10:14:11 -281.822534 0.074702
BFGS: 41 10:14:12 -281.822708 0.032292
BFGS: 42 10:14:13 -281.822772 0.008906
BFGS: 43 10:14:13 -281.822782 0.002233
BFGS: 44 10:14:14 -281.822782 0.000536
BFGS: 45 10:14:15 -281.822782 0.000052
BFGS: 46 10:14:15 -281.822782 0.000005
BFGS: 47 10:14:16 -281.822782 0.000001
BFGS: 48 10:14:17 -281.822782 0.000000
BFGS: 49 10:14:17 -281.822782 0.000000
BFGS: 50 10:14:18 -281.822782 0.000000
Minimization converged after 50 steps.
Maximum force component: 1.4062962382814537e-09 eV/Angstrom
Maximum stress component: 3.245585148502786e-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', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U']
basis = [[3.33333330e-01 6.66666670e-01 6.22453432e-01]
[6.66666663e-01 3.33333337e-01 1.22453432e-01]
[6.66666663e-01 3.33333337e-01 3.77546568e-01]
[3.33333330e-01 6.66666670e-01 8.77546568e-01]
[4.99999997e-01 3.33333357e-09 9.64970796e-17]
[9.99999997e-01 5.00000003e-01 9.64970796e-17]
[4.99999997e-01 5.00000003e-01 9.64970796e-17]
[4.99999997e-01 3.33333357e-09 5.00000000e-01]
[9.99999997e-01 5.00000003e-01 5.00000000e-01]
[4.99999997e-01 5.00000003e-01 5.00000000e-01]
[8.14476495e-01 6.28953000e-01 2.50000000e-01]
[3.71047000e-01 1.85523505e-01 2.50000000e-01]
[8.14476495e-01 1.85523505e-01 2.50000000e-01]
[1.85523498e-01 3.71047007e-01 7.50000000e-01]
[6.28952993e-01 8.14476502e-01 7.50000000e-01]
[1.85523498e-01 8.14476502e-01 7.50000000e-01]
[9.99999997e-01 3.33333357e-09 9.66724595e-02]
[9.99999997e-01 3.33333357e-09 5.96672459e-01]
[9.99999997e-01 3.33333357e-09 9.03327541e-01]
[9.99999997e-01 3.33333357e-09 4.03327541e-01]
[3.33333330e-01 6.66666670e-01 3.45520946e-01]
[6.66666663e-01 3.33333337e-01 8.45520946e-01]
[6.66666663e-01 3.33333337e-01 6.54479054e-01]
[3.33333330e-01 6.66666670e-01 1.54479054e-01]]
cellpar = Cell([[5.450678359945287, 1.2344763312760794e-17, -2.698775462638267e-33], [-2.7253391799726434, 4.720425927570719, -5.401852878339384e-33], [-8.708913641395487e-33, -2.512666948945512e-32, 17.1127177239345]])
forces = [[-2.46344259e-31 -1.93945806e-31 -2.85821033e-11]
[-2.23949326e-31 3.87891611e-31 -2.85821033e-11]
[ 2.46344259e-31 1.93945806e-31 2.85821033e-11]
[-1.34369596e-31 2.32734967e-31 2.85821033e-11]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.00587774e-25 9.69288168e-10 1.40620354e-31]
[-8.39428177e-10 -4.84644084e-10 1.40620354e-31]
[ 8.39428177e-10 -4.84644084e-10 1.40620354e-31]
[ 1.00587774e-25 -9.69288168e-10 -1.40620354e-31]
[ 8.39428177e-10 4.84644084e-10 -1.40620354e-31]
[-8.39428177e-10 4.84644084e-10 1.40620354e-31]
[-8.06217575e-31 1.39640980e-30 1.40629624e-09]
[ 1.43327569e-30 -2.06486695e-42 1.40629624e-09]
[ 7.15703437e-43 -1.24125316e-30 -1.40629624e-09]
[-7.16637844e-31 2.06486857e-42 -1.40629624e-09]
[-3.22487030e-30 3.10313289e-30 -3.90686359e-11]
[ 3.58318922e-30 -1.24125316e-30 -3.90686359e-11]
[ 3.22487030e-30 -3.10313289e-30 3.90686359e-11]
[-4.21024733e-30 2.32734967e-30 3.90686359e-11]]
stress = [-2.05441579e-11 -2.05441579e-11 -3.24558515e-11 -4.88281494e-33
-2.81909452e-33 -2.65615081e-27]
energy per atom = -11.742615918450701
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0