element(s):
['K']
AFLOW prototype label:
A_hP3_191_ad
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4143', '1.1679996']
model name:
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_K__MO_202712315930_004
==== Building ASE atoms object with: ====
representative atom symbols = ['K', 'K']
representative atom coordinates = [[0. 0. 0. ]
[0.33333333 0.66666667 0.5 ]]
spacegroup = 191
cell = [[5.4143, 0, 0], [-2.70715, 4.6889213437101, 0], [0, 0, 6.3239]]
=========================================
Step Time Energy fmax
BFGS: 0 15:19:17 -1.613356 1.048727
BFGS: 1 15:19:17 -1.644358 1.016147
BFGS: 2 15:19:17 -1.741285 0.915390
BFGS: 3 15:19:17 -1.828854 0.823255
BFGS: 4 15:19:17 -1.907886 0.739261
BFGS: 5 15:19:17 -1.979360 0.664172
BFGS: 6 15:19:17 -2.043776 0.592322
BFGS: 7 15:19:17 -2.101859 0.528681
BFGS: 8 15:19:17 -2.154294 0.469944
BFGS: 9 15:19:17 -2.201646 0.415412
BFGS: 10 15:19:17 -2.244195 0.363213
BFGS: 11 15:19:17 -2.282364 0.387228
BFGS: 12 15:19:17 -2.316575 0.408869
BFGS: 13 15:19:18 -2.347340 0.429762
BFGS: 14 15:19:18 -2.374894 0.451728
BFGS: 15 15:19:18 -2.399680 0.469828
BFGS: 16 15:19:18 -2.422029 0.485408
BFGS: 17 15:19:18 -2.442336 0.498011
BFGS: 18 15:19:18 -2.460619 0.511704
BFGS: 19 15:19:18 -2.477240 0.523947
BFGS: 20 15:19:18 -2.492355 0.534521
BFGS: 21 15:19:18 -2.506154 0.543079
BFGS: 22 15:19:18 -2.518866 0.548926
BFGS: 23 15:19:18 -2.530629 0.555321
BFGS: 24 15:19:18 -2.541768 0.556833
BFGS: 25 15:19:18 -2.552291 0.555122
BFGS: 26 15:19:18 -2.562445 0.549352
BFGS: 27 15:19:18 -2.572452 0.539109
BFGS: 28 15:19:18 -2.582564 0.521328
BFGS: 29 15:19:18 -2.593297 0.494584
BFGS: 30 15:19:18 -2.603583 0.461569
BFGS: 31 15:19:18 -2.614232 0.418843
BFGS: 32 15:19:18 -2.625734 0.363295
BFGS: 33 15:19:18 -2.639468 0.298190
BFGS: 34 15:19:18 -2.656479 0.225158
BFGS: 35 15:19:18 -2.677599 0.168983
BFGS: 36 15:19:18 -2.697031 0.152071
BFGS: 37 15:19:18 -2.712011 0.130067
BFGS: 38 15:19:18 -2.723977 0.106405
BFGS: 39 15:19:18 -2.733300 0.080126
BFGS: 40 15:19:18 -2.739922 0.051909
BFGS: 41 15:19:18 -2.743694 0.021818
BFGS: 42 15:19:18 -2.744552 0.009593
BFGS: 43 15:19:18 -2.744569 0.004405
BFGS: 44 15:19:18 -2.744574 0.000033
BFGS: 45 15:19:18 -2.744574 0.000000
BFGS: 46 15:19:18 -2.744574 0.000000
Minimization converged after 46 steps.
Maximum force component: 2.660467120257639e-32 eV/Angstrom
Maximum stress component: 1.4986033735609976e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['K', 'K', 'K']
basis = [[0. 0. 0. ]
[0.33333333 0.66666667 0.5 ]
[0.66666667 0.33333333 0.5 ]]
cellpar = Cell([[7.477011685935853, 2.545364129010403e-16, 1.621565688429516e-37], [-3.7385058429679265, 6.475282064413565, 2.6568355700119146e-36], [-4.502068276325827e-36, -1.391494253555937e-35, 4.4521528796195895]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.30403211e-32 -2.66046712e-32 -1.42908909e-34]
[-4.80006690e-33 -4.98837585e-33 -2.21331284e-69]]
stress = [1.49860337e-11 1.49860337e-11 8.49360050e-12 1.24703458e-34
3.08561037e-35 1.24652763e-27]
energy per atom = -0.9148578765047374
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0