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:
MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002
==== 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 21:18:02 -0.177810 0.302008
BFGS: 1 21:18:02 -0.181657 0.307713
BFGS: 2 21:18:02 -0.232104 0.380831
BFGS: 3 21:18:02 -0.294875 0.468057
BFGS: 4 21:18:02 -0.372516 0.571226
BFGS: 5 21:18:02 -0.467989 0.692184
BFGS: 6 21:18:02 -0.584727 0.832709
BFGS: 7 21:18:02 -0.726682 0.994400
BFGS: 8 21:18:02 -0.898384 1.178537
BFGS: 9 21:18:02 -1.104979 1.385876
BFGS: 10 21:18:02 -1.352269 1.616372
BFGS: 11 21:18:02 -1.646703 1.868803
BFGS: 12 21:18:02 -1.995323 2.140256
BFGS: 13 21:18:03 -2.405599 2.425448
BFGS: 14 21:18:03 -2.885122 2.715823
BFGS: 15 21:18:03 -3.441037 2.998375
BFGS: 16 21:18:03 -4.079101 3.254124
BFGS: 17 21:18:03 -4.802102 3.456159
BFGS: 18 21:18:03 -5.607260 3.567138
BFGS: 19 21:18:03 -6.481830 3.675681
BFGS: 20 21:18:03 -7.385092 3.617389
BFGS: 21 21:18:03 -8.223004 3.265428
BFGS: 22 21:18:03 -8.915586 2.507659
BFGS: 23 21:18:03 -9.359093 1.205344
BFGS: 24 21:18:03 -9.433527 0.614025
BFGS: 25 21:18:03 -9.451676 0.077414
BFGS: 26 21:18:03 -9.451999 0.004557
BFGS: 27 21:18:03 -9.452000 0.000033
BFGS: 28 21:18:03 -9.452000 0.000000
BFGS: 29 21:18:03 -9.452000 0.000000
Minimization converged after 29 steps.
Maximum force component: 6.394884621840902e-14 eV/Angstrom
Maximum stress component: 1.0601146453488595e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H', 'H', 'H']
basis = [[0.33333333 0.66666667 0.69963798]
[0.66666666 0.33333334 0.19963798]
[0.66666666 0.33333334 0.30036202]
[0.33333333 0.66666667 0.80036202]]
cellpar = Cell([[3.745899999999987, -4.05286718797018e-31, -5.969730523958616e-35], [-1.8729499999999935, 3.2440445600361167, -1.1607108613878484e-34], [-1.4358436833317988e-34, -4.020337157228379e-34, 7.346807904673094]])
forces = [[-1.24980193e-48 1.51179213e-45 6.39488462e-14]
[-6.57390292e-46 -3.49942350e-48 6.39488462e-14]
[ 6.57390292e-46 3.49942350e-48 -6.39488462e-14]
[ 1.24980193e-48 -1.51179213e-45 -6.39488462e-14]]
stress = [2.81911833e-46 2.81911833e-46 1.06011465e-15 5.48351852e-48
2.02638728e-49 2.74056161e-62]
energy per atom = -2.3630000030145593
===============================================
==== 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 21:18:03 -9.486982 0.272738
BFGS: 1 21:18:03 -9.489326 0.151431
BFGS: 2 21:18:03 -9.489749 0.158424
BFGS: 3 21:18:03 -9.496373 0.229700
BFGS: 4 21:18:03 -9.501758 0.327600
BFGS: 5 21:18:03 -9.507023 0.351271
BFGS: 6 21:18:03 -9.512071 0.326014
BFGS: 7 21:18:03 -9.516541 0.271180
BFGS: 8 21:18:03 -9.520129 0.204039
BFGS: 9 21:18:03 -9.522735 0.137554
BFGS: 10 21:18:03 -9.524436 0.079349
BFGS: 11 21:18:03 -9.525383 0.032943
BFGS: 12 21:18:03 -9.525732 0.018803
BFGS: 13 21:18:03 -9.525757 0.019263
BFGS: 14 21:18:03 -9.525781 0.019586
BFGS: 15 21:18:03 -9.525852 0.020179
BFGS: 16 21:18:03 -9.526025 0.021049
BFGS: 17 21:18:03 -9.526476 0.022411
BFGS: 18 21:18:04 -9.527177 0.023595
BFGS: 19 21:18:04 -9.528153 0.024619
BFGS: 20 21:18:04 -9.529405 0.025543
BFGS: 21 21:18:04 -9.530916 0.026403
BFGS: 22 21:18:04 -9.532650 0.027212
BFGS: 23 21:18:04 -9.534419 0.027917
BFGS: 24 21:18:04 -9.536225 0.028553
BFGS: 25 21:18:04 -9.538069 0.029137
BFGS: 26 21:18:04 -9.539947 0.030464
BFGS: 27 21:18:04 -9.541857 0.032410
BFGS: 28 21:18:04 -9.544512 0.106573
BFGS: 29 21:18:04 -9.556837 0.073641
BFGS: 30 21:18:04 -9.561132 0.033850
BFGS: 31 21:18:04 -9.562243 0.033082
BFGS: 32 21:18:04 -9.564319 0.022091
BFGS: 33 21:18:04 -9.564852 0.008127
BFGS: 34 21:18:04 -9.564939 0.009969
BFGS: 35 21:18:04 -9.565136 0.010104
BFGS: 36 21:18:04 -9.565305 0.005659
BFGS: 37 21:18:04 -9.565349 0.001208
BFGS: 38 21:18:04 -9.565353 0.000224
BFGS: 39 21:18:04 -9.565353 0.000021
BFGS: 40 21:18:04 -9.565353 0.000010
BFGS: 41 21:18:04 -9.565353 0.000003
BFGS: 42 21:18:04 -9.565353 0.000000
BFGS: 43 21:18:04 -9.565353 0.000000
Minimization converged after 43 steps.
Maximum force component: 3.165734285012853e-09 eV/Angstrom
Maximum stress component: 3.5992901471097965e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H', 'H', 'H']
basis = [[0.33333333 0.66666667 0.6788921 ]
[0.66666666 0.33333334 0.1788921 ]
[0.66666666 0.33333334 0.3211079 ]
[0.33333333 0.66666667 0.8211079 ]]
cellpar = Cell([[2.84869659933948, 8.081199548245012e-17, -2.5946792302914432e-36], [-1.42434829966974, 2.467043622702332, 4.1895589776932525e-36], [5.584685469433405e-36, 2.6189618172566667e-36, 5.2439107239662714]])
forces = [[-5.48639008e-34 9.50270637e-34 3.16573429e-09]
[ 9.14398347e-34 -6.33513758e-34 3.16573429e-09]
[ 2.01167636e-33 -9.50270637e-34 -3.16573429e-09]
[-1.82879669e-33 6.33513758e-34 -3.16573429e-09]]
stress = [ 3.35553584e-11 3.35553584e-11 3.59929015e-10 1.19096323e-34
-1.57675368e-45 7.49563649e-27]
energy per atom = -2.3913383505920462
===============================================
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