element(s):
['Rb']
AFLOW prototype label:
A_oF16_70_e
Parameter names:
['a', 'b/a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['17.1117', '0.99811825', '0.23506723', '0.75205175']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Rb']
representative atom coordinates = [[0.87294825 0. 0. ]]
spacegroup = 70
cell = [[17.1117, 0, 0], [0, 17.0795, 0], [0, 0, 4.0224]]
=========================================
Step Time Energy fmax
BFGS: 0 17:04:30 -41.786467 4.399350
BFGS: 1 17:04:30 -42.199085 3.966728
BFGS: 2 17:04:30 -42.611060 3.553489
BFGS: 3 17:04:30 -43.022382 3.163055
BFGS: 4 17:04:31 -43.432268 2.827824
BFGS: 5 17:04:31 -43.839539 2.788230
BFGS: 6 17:04:31 -44.213715 2.742994
BFGS: 7 17:04:31 -44.558791 2.691835
BFGS: 8 17:04:32 -44.878429 2.634418
BFGS: 9 17:04:32 -45.175324 2.570437
BFGS: 10 17:04:32 -45.451478 2.499615
BFGS: 11 17:04:32 -45.708522 2.425402
BFGS: 12 17:04:32 -45.947442 2.340184
BFGS: 13 17:04:32 -46.169195 2.248188
BFGS: 14 17:04:32 -46.374463 2.147719
BFGS: 15 17:04:32 -46.563634 2.039313
BFGS: 16 17:04:32 -46.737060 1.922773
BFGS: 17 17:04:32 -46.894991 1.797898
BFGS: 18 17:04:32 -47.037591 1.664468
BFGS: 19 17:04:32 -47.164973 1.523060
BFGS: 20 17:04:32 -47.277267 1.375106
BFGS: 21 17:04:32 -47.374501 1.214464
BFGS: 22 17:04:32 -47.456420 1.044026
BFGS: 23 17:04:32 -47.522905 0.863310
BFGS: 24 17:04:33 -47.573810 0.671708
BFGS: 25 17:04:33 -47.608997 0.468396
BFGS: 26 17:04:33 -47.628433 0.252080
BFGS: 27 17:04:33 -47.633229 0.207787
BFGS: 28 17:04:33 -47.634312 0.201958
BFGS: 29 17:04:33 -47.638542 0.146696
BFGS: 30 17:04:33 -47.639363 0.119684
BFGS: 31 17:04:33 -47.640594 0.063862
BFGS: 32 17:04:33 -47.641273 0.049665
BFGS: 33 17:04:33 -47.641577 0.039864
BFGS: 34 17:04:33 -47.641628 0.029483
BFGS: 35 17:04:33 -47.641656 0.021048
BFGS: 36 17:04:34 -47.641698 0.013803
BFGS: 37 17:04:34 -47.641730 0.006771
BFGS: 38 17:04:34 -47.641741 0.002315
BFGS: 39 17:04:34 -47.641742 0.000581
BFGS: 40 17:04:34 -47.641742 0.000042
BFGS: 41 17:04:34 -47.641742 0.000002
BFGS: 42 17:04:34 -47.641742 0.000000
BFGS: 43 17:04:34 -47.641742 0.000000
Minimization converged after 43 steps.
Maximum force component: 6.219837654506994e-10 eV/Angstrom
Maximum stress component: 1.6687971685866092e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb']
basis = [[8.67407351e-01 6.15849999e-34 0.00000000e+00]
[1.32592649e-01 0.00000000e+00 1.00000000e+00]
[3.82592649e-01 2.50000000e-01 2.50000000e-01]
[1.17407351e-01 2.50000000e-01 2.50000000e-01]
[8.67407351e-01 5.00000000e-01 5.00000000e-01]
[1.32592649e-01 5.00000000e-01 5.00000000e-01]
[3.82592649e-01 7.50000000e-01 7.50000000e-01]
[1.17407351e-01 7.50000000e-01 7.50000000e-01]
[3.67407351e-01 1.02561033e-32 5.00000000e-01]
[6.32592649e-01 5.23284945e-33 5.00000000e-01]
[8.82592649e-01 2.50000000e-01 7.50000000e-01]
[6.17407351e-01 2.50000000e-01 7.50000000e-01]
[3.67407351e-01 5.00000000e-01 0.00000000e+00]
[6.32592649e-01 5.00000000e-01 1.00000000e+00]
[8.82592649e-01 7.50000000e-01 2.50000000e-01]
[6.17407351e-01 7.50000000e-01 2.50000000e-01]]
cellpar = Cell([15.717749789151696, 15.997626620513033, 4.22381340416514])
forces = [[-6.21983765e-10 -3.94371944e-31 -1.56187559e-31]
[ 6.21983765e-10 5.91557916e-31 -3.12375119e-31]
[ 6.21983765e-10 -7.88743889e-31 4.16500158e-31]
[-6.21983765e-10 3.94371944e-31 1.04125040e-31]
[-6.21983765e-10 7.88743889e-31 0.00000000e+00]
[ 6.21983765e-10 -3.94371944e-31 0.00000000e+00]
[ 6.21983765e-10 3.94371944e-31 1.56187559e-31]
[-6.21983765e-10 -1.97185972e-31 1.04125040e-31]
[-6.21983765e-10 3.94371944e-31 -1.04125040e-31]
[ 6.21983765e-10 -1.97185972e-31 0.00000000e+00]
[ 6.21983765e-10 7.88743889e-31 3.12375119e-31]
[-6.21983765e-10 -7.88743889e-31 2.08250079e-31]
[-6.21983765e-10 0.00000000e+00 0.00000000e+00]
[ 6.21983765e-10 7.88743889e-31 -2.08250079e-31]
[ 6.21983765e-10 -3.94371944e-31 -2.08250079e-31]
[-6.21983765e-10 1.97185972e-31 0.00000000e+00]]
stress = [3.16359147e-12 1.06282605e-11 1.66879717e-11 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -2.977608890745521
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0