element(s):
['Ge']
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:
1
Parameter values for parameter set 0:
['4.0447', '1.6504562', '0.56285163']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ge']
representative atom coordinates = [[0.33333333 0.66666667 0.06285163]]
spacegroup = 194
cell = [[4.0447, 0, 0], [-2.02235, 3.5028129506869, 0], [0, 0, 6.6756]]
=========================================
Step Time Energy fmax
BFGS: 0 15:32:37 -29.365412 8.142176
BFGS: 1 15:32:37 -30.465548 7.667513
BFGS: 2 15:32:37 -31.472498 6.900011
BFGS: 3 15:32:37 -32.356116 5.812934
BFGS: 4 15:32:37 -33.062902 4.317992
BFGS: 5 15:32:37 -33.524255 2.329233
BFGS: 6 15:32:37 -33.669302 0.377512
BFGS: 7 15:32:37 -33.671909 0.096693
BFGS: 8 15:32:37 -33.672133 0.221550
BFGS: 9 15:32:37 -33.672969 0.196044
BFGS: 10 15:32:37 -33.665156 1.135160
BFGS: 11 15:32:37 -33.737684 0.955665
BFGS: 12 15:32:37 -33.753718 1.867782
BFGS: 13 15:32:37 -33.771101 1.959181
BFGS: 14 15:32:37 -33.893417 1.915397
BFGS: 15 15:32:38 -34.070374 2.430083
BFGS: 16 15:32:38 -34.294743 2.807491
BFGS: 17 15:32:38 -34.582911 3.412807
BFGS: 18 15:32:38 -34.922311 3.962780
BFGS: 19 15:32:38 -35.329973 4.601048
BFGS: 20 15:32:38 -35.806143 5.331815
BFGS: 21 15:32:38 -36.354619 6.036183
BFGS: 22 15:32:38 -36.984298 6.794769
BFGS: 23 15:32:38 -37.695877 7.595153
BFGS: 24 15:32:38 -38.487761 8.277821
BFGS: 25 15:32:38 -39.365051 8.921781
BFGS: 26 15:32:38 -40.301324 9.199097
BFGS: 27 15:32:38 -41.289826 9.109817
BFGS: 28 15:32:38 -42.239858 8.003406
BFGS: 29 15:32:38 -43.114693 5.531374
BFGS: 30 15:32:38 -43.582570 1.157690
BFGS: 31 15:32:38 -43.590331 0.739070
BFGS: 32 15:32:38 -43.602606 0.500846
BFGS: 33 15:32:38 -43.603203 0.256732
BFGS: 34 15:32:38 -43.603585 0.004135
BFGS: 35 15:32:38 -43.603585 0.000565
BFGS: 36 15:32:38 -43.603585 0.000066
BFGS: 37 15:32:38 -43.603585 0.000001
BFGS: 38 15:32:38 -43.603585 0.000000
BFGS: 39 15:32:38 -43.603585 0.000000
Minimization converged after 39 steps.
Maximum force component: 1.790976407841294e-10 eV/Angstrom
Maximum stress component: 2.0969184106821203e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ge', 'Ge', 'Ge', 'Ge']
basis = [[3.33333330e-01 6.66666670e-01 1.00000000e+00]
[6.66666663e-01 3.33333337e-01 5.00000000e-01]
[6.66666663e-01 3.33333337e-01 1.46327395e-13]
[3.33333330e-01 6.66666670e-01 5.00000000e-01]]
cellpar = Cell([[3.9873186099104414, -1.0324825138381782e-17, 2.821728009702441e-35], [-1.9936593049552207, 3.4531192091648966, 6.041246540164766e-35], [-3.9440589380128233e-35, -2.597033362140192e-34, 4.625196444184996]])
forces = [[-3.27649976e-30 5.67506405e-30 1.79097641e-10]
[ 7.99465941e-30 -6.58307430e-30 1.79097641e-10]
[ 1.17953991e-30 -2.04302306e-30 -1.79097641e-10]
[ 4.58709966e-30 -6.81007686e-31 -1.79097641e-10]]
stress = [ 2.09691841e-11 2.09691841e-11 1.59189856e-12 -1.54350735e-33
2.67343315e-33 -8.83177346e-27]
energy per atom = -10.900896352379192
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hP4_194_f, while relaxed is A_hP2_191_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.