element(s):
['H', 'Pd']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0996']
model name:
EAM_Dynamo_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000
==== Building ASE atoms object with: ====
representative atom symbols = ['H', 'Pd']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5]]
spacegroup = 225
cell = [[4.0996, 0, 0], [0, 4.0996, 0], [0, 0, 4.0996]]
=========================================
Step Time Energy fmax
BFGS: 0 12:10:48 55.670643 3.969192
BFGS: 1 12:10:48 55.070542 4.032138
BFGS: 2 12:10:48 54.461102 4.093305
BFGS: 3 12:10:48 53.842599 4.152939
BFGS: 4 12:10:48 53.215459 4.208463
BFGS: 5 12:10:48 52.580287 4.259473
BFGS: 6 12:10:49 51.937909 4.304444
BFGS: 7 12:10:49 51.289266 4.342337
BFGS: 8 12:10:49 50.635587 4.371922
BFGS: 9 12:10:49 49.978231 4.391210
BFGS: 10 12:10:49 49.318742 4.399897
BFGS: 11 12:10:49 48.658916 4.395819
BFGS: 12 12:10:49 48.000597 4.379642
BFGS: 13 12:10:49 47.351308 4.386274
BFGS: 14 12:10:49 46.678997 4.560767
BFGS: 15 12:10:49 45.987393 4.648498
BFGS: 16 12:10:49 45.287679 4.671312
BFGS: 17 12:10:49 44.588882 4.637518
BFGS: 18 12:10:50 43.898991 4.553333
BFGS: 19 12:10:50 43.225271 4.422190
BFGS: 20 12:10:50 42.574452 4.249436
BFGS: 21 12:10:50 41.951131 4.081795
BFGS: 22 12:10:50 41.342671 4.030406
BFGS: 23 12:10:50 40.742412 3.969625
BFGS: 24 12:10:50 40.153115 3.881414
BFGS: 25 12:10:50 39.579918 3.754352
BFGS: 26 12:10:51 39.029128 3.582772
BFGS: 27 12:10:51 38.507337 3.367902
BFGS: 28 12:10:51 38.023160 2.846436
BFGS: 29 12:10:51 37.568708 3.225784
BFGS: 30 12:10:51 37.067070 3.427964
BFGS: 31 12:10:52 36.549083 3.453161
BFGS: 32 12:10:52 36.035532 3.381356
BFGS: 33 12:10:52 35.540262 3.202054
BFGS: 34 12:10:52 35.080955 2.901444
BFGS: 35 12:10:52 34.671970 2.544698
BFGS: 36 12:10:52 34.314176 2.265022
BFGS: 37 12:10:52 33.994251 1.987510
BFGS: 38 12:10:52 33.722746 1.617194
BFGS: 39 12:10:52 33.513864 1.153333
BFGS: 40 12:10:52 33.377742 0.739760
BFGS: 41 12:10:52 33.287387 0.437601
BFGS: 42 12:10:53 33.248435 0.071885
BFGS: 43 12:10:53 33.247507 0.009466
BFGS: 44 12:10:53 33.247491 0.000161
BFGS: 45 12:10:53 33.247491 0.000001
BFGS: 46 12:10:53 33.247491 0.000000
Minimization converged after 46 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.194766411750879e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H', 'H', 'H', 'Pd', 'Pd', 'Pd', 'Pd']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[2.26640917e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.27587494e-33 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 6.79922752e-49 0.00000000e+00]
[5.09942064e-49 5.00000000e-01 0.00000000e+00]
[3.01961119e-67 7.65524963e-34 5.00000000e-01]]
cellpar = Cell([[3.0189948662832697, -9.665569613182203e-33, -2.3923345044227227e-33], [-1.1908417243419689e-33, 3.0189948662832697, -9.178382503842143e-18], [2.9353572913429858e-33, -9.178382503842141e-18, 3.0189948662832697]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 2.19476641e-11 2.19476641e-11 2.19476641e-11 -5.27641845e-29
0.00000000e+00 -6.96487283e-62]
energy per atom = -6.1842928094732255
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0