element(s):
['H', 'Ni']
AFLOW prototype label:
AB2_mC6_8_a_2a
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5055', '0.576451', '0.93945178', '91.6647', '0.99732524', '0.028552073', '0.66672245', '0.68680766', '0.33551475', '0.20064027']
model name:
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005
==== Building ASE atoms object with: ====
representative atom symbols = ['H', 'Ni', 'Ni']
representative atom coordinates = [[0.00267476 0. 0.97144793]
[0.33327755 0. 0.31319234]
[0.66448525 0. 0.79935973]]
spacegroup = 8
cell = [[4.5055, 0, 0], [0, 2.5972, 0], [-0.12296166379751, 0, 4.2309135797409]]
=========================================
Step Time Energy fmax
BFGS: 0 13:21:50 -22.309568 0.587960
BFGS: 1 13:21:50 -22.327008 0.569612
BFGS: 2 13:21:50 -22.408078 0.454249
BFGS: 3 13:21:50 -22.459798 0.444610
BFGS: 4 13:21:50 -22.491787 0.503560
BFGS: 5 13:21:50 -22.513242 0.458108
BFGS: 6 13:21:50 -22.527797 0.313783
BFGS: 7 13:21:50 -22.538409 0.132872
BFGS: 8 13:21:50 -22.541138 0.118476
BFGS: 9 13:21:50 -22.541866 0.115465
BFGS: 10 13:21:50 -22.542837 0.102020
BFGS: 11 13:21:50 -22.544636 0.073821
BFGS: 12 13:21:50 -22.546611 0.096452
BFGS: 13 13:21:50 -22.547799 0.106377
BFGS: 14 13:21:50 -22.548254 0.100591
BFGS: 15 13:21:50 -22.548590 0.088460
BFGS: 16 13:21:50 -22.549189 0.061317
BFGS: 17 13:21:50 -22.549899 0.035013
BFGS: 18 13:21:50 -22.550336 0.019220
BFGS: 19 13:21:50 -22.550436 0.016177
BFGS: 20 13:21:50 -22.550452 0.014445
BFGS: 21 13:21:50 -22.550467 0.012993
BFGS: 22 13:21:50 -22.550506 0.011426
BFGS: 23 13:21:50 -22.550581 0.012475
BFGS: 24 13:21:50 -22.550698 0.014405
BFGS: 25 13:21:50 -22.550798 0.011546
BFGS: 26 13:21:50 -22.550837 0.008268
BFGS: 27 13:21:50 -22.550845 0.007350
BFGS: 28 13:21:50 -22.550850 0.006845
BFGS: 29 13:21:50 -22.550862 0.005962
BFGS: 30 13:21:50 -22.550879 0.005705
BFGS: 31 13:21:50 -22.550894 0.003620
BFGS: 32 13:21:50 -22.550900 0.001006
BFGS: 33 13:21:50 -22.550900 0.000376
BFGS: 34 13:21:50 -22.550900 0.000332
BFGS: 35 13:21:50 -22.550900 0.000319
BFGS: 36 13:21:50 -22.550900 0.000248
BFGS: 37 13:21:50 -22.550900 0.000212
BFGS: 38 13:21:50 -22.550900 0.000140
BFGS: 39 13:21:50 -22.550900 0.000117
BFGS: 40 13:21:50 -22.550900 0.000126
BFGS: 41 13:21:50 -22.550900 0.000129
BFGS: 42 13:21:50 -22.550900 0.000125
BFGS: 43 13:21:50 -22.550900 0.000103
BFGS: 44 13:21:50 -22.550900 0.000055
BFGS: 45 13:21:50 -22.550900 0.000028
BFGS: 46 13:21:50 -22.550900 0.000006
BFGS: 47 13:21:50 -22.550900 0.000001
BFGS: 48 13:21:50 -22.550900 0.000000
BFGS: 49 13:21:50 -22.550900 0.000000
Minimization converged after 49 steps.
Maximum force component: 1.830929409387533e-09 eV/Angstrom
Maximum stress component: 1.2454176621041936e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[1.45853505e-04 3.75019733e-34 2.80000000e-02]
[5.00145854e-01 5.00000000e-01 2.80000000e-02]
[3.33479187e-01 0.00000000e+00 2.82537018e-01]
[8.33479187e-01 5.00000000e-01 2.82537018e-01]
[6.66812520e-01 0.00000000e+00 7.73462982e-01]
[1.66812520e-01 5.00000000e-01 7.73462982e-01]]
cellpar = Cell([[4.447053731569318, -1.1731974258651354e-19, 0.0637508302540722], [-5.437576495186383e-20, 2.567771476368739, 9.71466597285239e-19], [-0.06174504935794499, 1.5601149534332468e-18, 4.307136807072363]])
forces = [[-1.83092941e-09 8.24717100e-29 6.82041869e-11]
[-1.83092941e-09 8.24717100e-29 6.82041869e-11]
[ 1.14372824e-09 -1.12184892e-28 -2.10303630e-10]
[ 1.14372824e-09 -1.12184892e-28 -2.10303630e-10]
[ 6.87201374e-10 2.97131365e-29 1.42099334e-10]
[ 6.87201374e-10 2.97131365e-29 1.42099334e-10]]
stress = [-1.24541766e-10 -8.77154740e-13 -1.13029892e-11 -1.52618571e-30
-7.19867042e-11 -2.64273836e-30]
energy per atom = -3.7584833999752605
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB2_mC6_8_a_2a, while relaxed is AB2_hP3_164_a_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.