element(s):
['K']
AFLOW prototype label:
A_oC4_63_c
Parameter names:
['a', 'b/a', 'c/a', 'y1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.7492', '1.8014613', '1.4161543', '0.65848443']
model name:
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_K__MO_836927321152_004
==== Building ASE atoms object with: ====
representative atom symbols = ['K']
representative atom coordinates = [[0. 0.65848443 0.25 ]]
spacegroup = 63
cell = [[4.7492, 0, 0], [0, 8.5555, 0], [0, 0, 6.7256]]
=========================================
Step Time Energy fmax
BFGS: 0 09:41:18 -3.693256 0.251037
BFGS: 1 09:41:18 -3.694212 0.248925
BFGS: 2 09:41:18 -3.706839 0.220221
BFGS: 3 09:41:18 -3.718154 0.191797
BFGS: 4 09:41:18 -3.728171 0.164023
BFGS: 5 09:41:18 -3.736897 0.136405
BFGS: 6 09:41:18 -3.744333 0.109322
BFGS: 7 09:41:18 -3.750498 0.083164
BFGS: 8 09:41:18 -3.755401 0.082359
BFGS: 9 09:41:18 -3.759057 0.083733
BFGS: 10 09:41:18 -3.761471 0.083651
BFGS: 11 09:41:18 -3.762675 0.081891
BFGS: 12 09:41:18 -3.762918 0.079991
BFGS: 13 09:41:18 -3.763157 0.077362
BFGS: 14 09:41:18 -3.764026 0.066055
BFGS: 15 09:41:18 -3.765332 0.046540
BFGS: 16 09:41:18 -3.766943 0.030508
BFGS: 17 09:41:18 -3.767734 0.018762
BFGS: 18 09:41:18 -3.767861 0.015934
BFGS: 19 09:41:18 -3.767869 0.014467
BFGS: 20 09:41:18 -3.767877 0.013327
BFGS: 21 09:41:18 -3.767901 0.010601
BFGS: 22 09:41:18 -3.767950 0.011093
BFGS: 23 09:41:18 -3.768039 0.010986
BFGS: 24 09:41:18 -3.768139 0.007011
BFGS: 25 09:41:18 -3.768192 0.005035
BFGS: 26 09:41:18 -3.768203 0.004783
BFGS: 27 09:41:18 -3.768205 0.004710
BFGS: 28 09:41:18 -3.768209 0.004607
BFGS: 29 09:41:18 -3.768218 0.004390
BFGS: 30 09:41:18 -3.768241 0.003972
BFGS: 31 09:41:18 -3.768295 0.006926
BFGS: 32 09:41:18 -3.768400 0.010427
BFGS: 33 09:41:18 -3.768546 0.010709
BFGS: 34 09:41:18 -3.768654 0.006382
BFGS: 35 09:41:18 -3.768685 0.001716
BFGS: 36 09:41:18 -3.768688 0.000235
BFGS: 37 09:41:18 -3.768688 0.000015
BFGS: 38 09:41:18 -3.768688 0.000007
BFGS: 39 09:41:18 -3.768688 0.000000
BFGS: 40 09:41:18 -3.768688 0.000000
Minimization converged after 40 steps.
Maximum force component: 3.0524627737076664e-09 eV/Angstrom
Maximum stress component: 7.828442331088348e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['K', 'K', 'K', 'K']
basis = [[3.24436441e-36 6.66666663e-01 2.50000000e-01]
[4.42432426e-36 3.33333337e-01 7.50000000e-01]
[5.00000000e-01 1.66666663e-01 2.50000000e-01]
[5.00000000e-01 8.33333337e-01 7.50000000e-01]]
cellpar = Cell([[4.632818774208211, -2.2386085533856457e-37, 0.0], [-2.405384581454393e-36, 8.02427751685877, 0.0], [0.0, 0.0, 7.573182782004588]])
forces = [[ 1.11531055e-34 3.05246277e-09 0.00000000e+00]
[-2.23062110e-34 -3.05246277e-09 0.00000000e+00]
[-9.15016570e-46 3.05246277e-09 -1.16683356e-32]
[ 9.15016570e-46 -3.05246277e-09 0.00000000e+00]]
stress = [ 7.82844233e-11 -5.56471557e-11 -3.10762221e-11 0.00000000e+00
0.00000000e+00 4.14456753e-35]
energy per atom = -0.9421719880942168
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.