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_1959LowCutoff_K__MO_749732139672_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 10:51:01 -1.244940 1.157076
BFGS: 1 10:51:01 -1.282542 1.117388
BFGS: 2 10:51:01 -1.390152 1.024379
BFGS: 3 10:51:02 -1.487540 0.931926
BFGS: 4 10:51:02 -1.576160 0.843468
BFGS: 5 10:51:02 -1.655983 0.759077
BFGS: 6 10:51:02 -1.727726 0.675945
BFGS: 7 10:51:02 -1.792110 0.619047
BFGS: 8 10:51:02 -1.850832 0.545713
BFGS: 9 10:51:02 -1.903134 0.484137
BFGS: 10 10:51:02 -1.949583 0.422529
BFGS: 11 10:51:02 -1.991043 0.372505
BFGS: 12 10:51:02 -2.027753 0.335459
BFGS: 13 10:51:03 -2.060919 0.360170
BFGS: 14 10:51:03 -2.089969 0.382905
BFGS: 15 10:51:03 -2.116399 0.387815
BFGS: 16 10:51:03 -2.140016 0.407866
BFGS: 17 10:51:03 -2.161202 0.414208
BFGS: 18 10:51:03 -2.180027 0.431868
BFGS: 19 10:51:03 -2.196377 0.447755
BFGS: 20 10:51:03 -2.210604 0.461889
BFGS: 21 10:51:03 -2.223054 0.473651
BFGS: 22 10:51:03 -2.234398 0.484390
BFGS: 23 10:51:03 -2.244634 0.493212
BFGS: 24 10:51:03 -2.253909 0.499995
BFGS: 25 10:51:04 -2.262590 0.504429
BFGS: 26 10:51:04 -2.271136 0.503826
BFGS: 27 10:51:04 -2.279654 0.517587
BFGS: 28 10:51:04 -2.288462 0.513108
BFGS: 29 10:51:04 -2.298089 0.509106
BFGS: 30 10:51:04 -2.308596 0.489840
BFGS: 31 10:51:04 -2.320775 0.475354
BFGS: 32 10:51:04 -2.331436 0.445121
BFGS: 33 10:51:04 -2.341955 0.406147
BFGS: 34 10:51:04 -2.353405 0.357602
BFGS: 35 10:51:04 -2.366476 0.298508
BFGS: 36 10:51:05 -2.382888 0.256811
BFGS: 37 10:51:05 -2.399827 0.176511
BFGS: 38 10:51:05 -2.420716 0.130691
BFGS: 39 10:51:05 -2.437429 0.132519
BFGS: 40 10:51:05 -2.451493 0.121064
BFGS: 41 10:51:05 -2.462505 0.095961
BFGS: 42 10:51:05 -2.470770 0.074780
BFGS: 43 10:51:05 -2.476829 0.046230
BFGS: 44 10:51:05 -2.480127 0.029775
BFGS: 45 10:51:05 -2.480746 0.015707
BFGS: 46 10:51:06 -2.480789 0.007233
BFGS: 47 10:51:06 -2.480801 0.000075
BFGS: 48 10:51:06 -2.480801 0.000000
BFGS: 49 10:51:06 -2.480801 0.000000
Minimization converged after 49 steps.
Maximum force component: 2.7458886237289325e-32 eV/Angstrom
Maximum stress component: 6.284299038698806e-12 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([[7.637929754396923, -1.6868283972064541e-16, -3.3104384955339633e-35], [-3.8189648771984617, 6.614641199628775, -1.2396307409156317e-35], [3.7655146796528487e-34, 5.08699812067842e-34, 4.539084074603307]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 7.84539607e-33 -1.73264710e-49 1.45699299e-34]
[ 2.74588862e-32 -6.79431230e-33 -1.45699299e-34]]
stress = [ 6.28429904e-12 6.28429904e-12 -2.55151865e-12 8.55272885e-36
1.48137609e-35 6.46348848e-28]
energy per atom = -0.8269335974048228
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0