element(s):
['H']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['3.7459', '2.7159561', '0.10828712']
Parameter values for parameter set 1:
['3.2905', '1.3015955', '0.1624874']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols = ['H']
representative atom coordinates = [[0.33333333 0.66666667 0.60828712]]
spacegroup = 194
cell = [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]]
=========================================
Step Time Energy fmax
BFGS: 0 15:28:14 -0.023263 0.0099
BFGS: 1 15:28:14 -0.023267 0.0099
BFGS: 2 15:28:14 -0.024904 0.0106
BFGS: 3 15:28:14 -0.026606 0.0112
BFGS: 4 15:28:14 -0.028363 0.0119
BFGS: 5 15:28:14 -0.030156 0.0124
BFGS: 6 15:28:14 -0.031967 0.0129
BFGS: 7 15:28:14 -0.033768 0.0133
BFGS: 8 15:28:14 -0.035524 0.0136
BFGS: 9 15:28:14 -0.037196 0.0137
BFGS: 10 15:28:14 -0.038733 0.0136
BFGS: 11 15:28:14 -0.040073 0.0132
BFGS: 12 15:28:14 -0.041144 0.0124
BFGS: 13 15:28:14 -0.041861 0.0112
BFGS: 14 15:28:14 -0.042129 0.0140
BFGS: 15 15:28:14 -0.042144 0.0140
BFGS: 16 15:28:14 -0.043551 0.0151
BFGS: 17 15:28:14 -0.045033 0.0160
BFGS: 18 15:28:14 -0.046562 0.0166
BFGS: 19 15:28:14 -0.048121 0.0171
BFGS: 20 15:28:14 -0.049690 0.0199
BFGS: 21 15:28:14 -0.051249 0.0236
BFGS: 22 15:28:14 -0.052772 0.0277
BFGS: 23 15:28:14 -0.054229 0.0321
BFGS: 24 15:28:14 -0.055586 0.0370
BFGS: 25 15:28:14 -0.056811 0.0421
BFGS: 26 15:28:14 -0.057896 0.0472
BFGS: 27 15:28:14 -0.058562 0.0445
BFGS: 28 15:28:14 -0.059223 0.0366
BFGS: 29 15:28:14 -0.059278 0.0349
BFGS: 30 15:28:14 -0.059341 0.0333
BFGS: 31 15:28:14 -0.059496 0.0306
BFGS: 32 15:28:14 -0.059871 0.0263
BFGS: 33 15:28:14 -0.060615 0.0207
BFGS: 34 15:28:14 -0.061597 0.0173
BFGS: 35 15:28:14 -0.062817 0.0165
BFGS: 36 15:28:14 -0.064218 0.0145
BFGS: 37 15:28:14 -0.065660 0.0107
BFGS: 38 15:28:14 -0.066651 0.0055
BFGS: 39 15:28:15 -0.067088 0.0021
BFGS: 40 15:28:15 -0.067148 0.0014
BFGS: 41 15:28:15 -0.067159 0.0007
BFGS: 42 15:28:15 -0.067162 0.0002
BFGS: 43 15:28:15 -0.067163 0.0000
BFGS: 44 15:28:15 -0.067163 0.0000
BFGS: 45 15:28:15 -0.067163 0.0000
BFGS: 46 15:28:15 -0.067163 0.0000
Minimization converged after 46 steps.
Maximum force component: 1.416013252908398e-09 eV/Angstrom
Maximum stress component: 1.7151611776792857e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H', 'H', 'H']
basis = [[0.33333333 0.66666667 0.61694324]
[0.66666666 0.33333334 0.11694324]
[0.66666666 0.33333334 0.38305676]
[0.33333333 0.66666667 0.88305676]]
cellpar = Cell([[2.5229902974684046, 7.595073510004543e-17, -1.9511257275069995e-35], [-1.2614951487342023, 2.184973691109296, -4.0068283344187677e-35], [1.711168813981388e-38, 1.834774240957096e-36, 9.01762152616167]])
forces = [[ 1.61970085e-34 -1.40270209e-34 -1.41601325e-09]
[-3.64432692e-34 7.01351043e-35 -1.41601325e-09]
[-1.61970085e-34 1.40270209e-34 1.41601325e-09]
[ 3.64432692e-34 -7.01351043e-35 1.41601325e-09]]
stress = [-6.79793837e-11 -6.79793837e-11 -1.71516118e-10 9.77467373e-36
5.64341051e-36 3.35106618e-26]
energy per atom = -0.016790778601171886
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['H']
representative atom coordinates = [[0.33333333 0.66666667 0.6624874 ]]
spacegroup = 194
cell = [[3.2905, 0, 0], [-1.64525, 2.8496565911527, 0], [0, 0, 4.2829]]
=========================================
Step Time Energy fmax
BFGS: 0 15:28:16 -9.939988 1.5149
BFGS: 1 15:28:16 -9.991818 0.3453
BFGS: 2 15:28:16 -9.994756 0.0152
BFGS: 3 15:28:16 -9.994764 0.0152
BFGS: 4 15:28:16 -9.994807 0.0227
BFGS: 5 15:28:16 -9.994898 0.0512
BFGS: 6 15:28:16 -9.995156 0.1011
BFGS: 7 15:28:16 -9.995790 0.1758
BFGS: 8 15:28:16 -9.996675 0.2299
BFGS: 9 15:28:16 -9.997648 0.2604
BFGS: 10 15:28:16 -9.998689 0.2754
BFGS: 11 15:28:16 -9.999768 0.2782
BFGS: 12 15:28:16 -10.000854 0.2697
BFGS: 13 15:28:16 -10.001915 0.2495
BFGS: 14 15:28:16 -10.002911 0.2153
BFGS: 15 15:28:16 -10.003789 0.1612
BFGS: 16 15:28:16 -10.004442 0.0720
BFGS: 17 15:28:16 -10.004613 0.0489
BFGS: 18 15:28:16 -10.004677 0.0363
BFGS: 19 15:28:16 -10.004734 0.0343
BFGS: 20 15:28:16 -10.004879 0.0561
BFGS: 21 15:28:16 -10.005245 0.0885
BFGS: 22 15:28:16 -10.006258 0.1400
BFGS: 23 15:28:16 -10.007573 0.1725
BFGS: 24 15:28:16 -10.009041 0.1920
BFGS: 25 15:28:16 -10.010567 0.2031
BFGS: 26 15:28:16 -10.012213 0.2100
BFGS: 27 15:28:16 -10.014000 0.2103
BFGS: 28 15:28:16 -10.015924 0.2055
BFGS: 29 15:28:16 -10.017969 0.1978
BFGS: 30 15:28:16 -10.020105 0.1892
BFGS: 31 15:28:16 -10.022280 0.1813
BFGS: 32 15:28:16 -10.024374 0.1637
BFGS: 33 15:28:16 -10.026393 0.1492
BFGS: 34 15:28:16 -10.028123 0.1096
BFGS: 35 15:28:17 -10.029706 0.1060
BFGS: 36 15:28:17 -10.030741 0.0270
BFGS: 37 15:28:17 -10.031485 0.0153
BFGS: 38 15:28:17 -10.031650 0.0697
BFGS: 39 15:28:17 -10.031684 0.0366
BFGS: 40 15:28:17 -10.031719 0.0213
BFGS: 41 15:28:17 -10.031821 0.0146
BFGS: 42 15:28:17 -10.031866 0.0141
BFGS: 43 15:28:17 -10.031876 0.0030
BFGS: 44 15:28:17 -10.031876 0.0005
BFGS: 45 15:28:17 -10.031876 0.0000
BFGS: 46 15:28:17 -10.031876 0.0000
BFGS: 47 15:28:17 -10.031876 0.0000
BFGS: 48 15:28:17 -10.031876 0.0000
Minimization converged after 48 steps.
Maximum force component: 1.900968972394897e-10 eV/Angstrom
Maximum stress component: 4.5684399911555146e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H', 'H', 'H']
basis = [[0.33333333 0.66666667 0.675275 ]
[0.66666666 0.33333334 0.175275 ]
[0.66666666 0.33333334 0.324725 ]
[0.33333333 0.66666667 0.824725 ]]
cellpar = Cell([[2.5244515232123956, -3.1808698949450842e-18, 3.31070863444584e-37], [-1.2622257616061978, 2.1862391497242553, 1.5855680009065068e-36], [-3.820158420824052e-37, 2.389957084294264e-35, 5.259162135955324]])
forces = [[ 8.10319464e-35 4.21054344e-34 -1.90096897e-10]
[ 1.29651114e-33 -1.12281159e-33 -1.90096897e-10]
[ 2.51199034e-33 -4.21054344e-34 1.90096897e-10]
[-1.13444725e-33 8.42108689e-34 1.90096897e-10]]
stress = [-1.01812399e-12 -1.01812399e-12 -4.56843999e-12 -1.77475148e-46
-6.38243369e-47 3.47980882e-28]
energy per atom = -2.5079689309196964
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1