element(s):
['Ge']
AFLOW prototype label:
A_cI16_206_c
Parameter names:
['a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.0346', '0.10153438']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ge']
representative atom coordinates = [[0.10153438 0.10153438 0.10153438]]
spacegroup = 206
cell = [[7.0346, 0, 0], [0, 7.0346, 0], [0, 0, 7.0346]]
=========================================
Step Time Energy fmax
BFGS: 0 16:36:20 -125.067004 9.649127
BFGS: 1 16:36:20 -126.512345 9.614177
BFGS: 2 16:36:20 -127.952716 9.580393
BFGS: 3 16:36:20 -129.390290 9.544627
BFGS: 4 16:36:20 -130.824968 9.503974
BFGS: 5 16:36:20 -132.255763 9.456443
BFGS: 6 16:36:20 -133.681390 9.408432
BFGS: 7 16:36:20 -135.103056 9.366621
BFGS: 8 16:36:20 -136.516245 9.288610
BFGS: 9 16:36:20 -137.918060 9.197724
BFGS: 10 16:36:20 -139.306070 9.092507
BFGS: 11 16:36:20 -140.677677 8.971523
BFGS: 12 16:36:20 -142.030119 8.833337
BFGS: 13 16:36:21 -143.360466 8.676504
BFGS: 14 16:36:21 -144.665611 8.499551
BFGS: 15 16:36:21 -145.942260 8.300965
BFGS: 16 16:36:21 -147.186914 8.079176
BFGS: 17 16:36:21 -148.395859 7.832551
BFGS: 18 16:36:21 -149.565145 7.559376
BFGS: 19 16:36:21 -150.690577 7.257852
BFGS: 20 16:36:21 -151.767691 6.926084
BFGS: 21 16:36:21 -152.791739 6.562067
BFGS: 22 16:36:21 -153.757671 6.163684
BFGS: 23 16:36:21 -154.664011 5.754788
BFGS: 24 16:36:21 -155.503461 5.299300
BFGS: 25 16:36:21 -156.268180 4.784786
BFGS: 26 16:36:21 -156.951331 4.226131
BFGS: 27 16:36:21 -157.547807 3.655290
BFGS: 28 16:36:21 -158.051733 2.999862
BFGS: 29 16:36:21 -158.452323 2.291315
BFGS: 30 16:36:21 -158.741324 1.526184
BFGS: 31 16:36:21 -158.910961 0.718375
BFGS: 32 16:36:21 -158.955853 0.054777
BFGS: 33 16:36:22 -158.956129 0.006548
BFGS: 34 16:36:22 -158.956133 0.004508
BFGS: 35 16:36:22 -158.956135 0.000478
BFGS: 36 16:36:22 -158.956135 0.000106
BFGS: 37 16:36:22 -158.956135 0.000003
BFGS: 38 16:36:22 -158.956135 0.000000
BFGS: 39 16:36:22 -158.956135 0.000000
Minimization converged after 39 steps.
Maximum force component: 2.2377217908016682e-10 eV/Angstrom
Maximum stress component: 1.9304663619505595e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge']
basis = [[0.10767497 0.10767497 0.10767497]
[0.39232503 0.89232503 0.60767497]
[0.89232503 0.60767497 0.39232503]
[0.60767497 0.39232503 0.89232503]
[0.60767497 0.60767497 0.60767497]
[0.89232503 0.39232503 0.10767497]
[0.39232503 0.10767497 0.89232503]
[0.10767497 0.89232503 0.39232503]
[0.89232503 0.89232503 0.89232503]
[0.60767497 0.10767497 0.39232503]
[0.10767497 0.39232503 0.60767497]
[0.39232503 0.60767497 0.10767497]
[0.39232503 0.39232503 0.39232503]
[0.10767497 0.60767497 0.89232503]
[0.60767497 0.89232503 0.10767497]
[0.89232503 0.10767497 0.60767497]]
cellpar = Cell([[6.335093390149529, -7.062894443273596e-37, -9.90042309442126e-69], [-4.6612974855858206e-36, 6.335093390149529, -5.5499227995927475e-49], [3.5612133395361594e-84, -8.88022685442848e-32, 6.335093390149529]])
forces = [[ 2.23772179e-10 2.23772179e-10 2.23772179e-10]
[-2.23772179e-10 -2.23772179e-10 2.23772179e-10]
[-2.23772179e-10 2.23772179e-10 -2.23772179e-10]
[ 2.23772179e-10 -2.23772179e-10 -2.23772179e-10]
[ 2.23772179e-10 2.23772179e-10 2.23772179e-10]
[-2.23772179e-10 -2.23772179e-10 2.23772179e-10]
[-2.23772179e-10 2.23772179e-10 -2.23772179e-10]
[ 2.23772179e-10 -2.23772179e-10 -2.23772179e-10]
[-2.23772179e-10 -2.23772179e-10 -2.23772179e-10]
[ 2.23772179e-10 2.23772179e-10 -2.23772179e-10]
[ 2.23772179e-10 -2.23772179e-10 2.23772179e-10]
[-2.23772179e-10 2.23772179e-10 2.23772179e-10]
[-2.23772179e-10 -2.23772179e-10 -2.23772179e-10]
[ 2.23772179e-10 2.23772179e-10 -2.23772179e-10]
[ 2.23772179e-10 -2.23772179e-10 2.23772179e-10]
[-2.23772179e-10 2.23772179e-10 2.23772179e-10]]
stress = [ 1.93046636e-11 1.93046636e-11 1.93046636e-11 1.58001782e-59
-1.83685202e-64 -1.31039773e-32]
energy per atom = -9.934758465522005
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0