element(s):
['Ca', 'Si']
AFLOW prototype label:
AB2_hP3_164_a_d
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8998', '1.2589876', '0.58530267']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ca', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.33333333 0.66666667 0.58530267]]
spacegroup = 164
cell = [[3.8998, 0, 0], [-1.9499, 3.3773258696786, 0], [0, 0, 4.9098]]
=========================================
Step Time Energy fmax
BFGS: 0 14:12:44 -16.694960 8.077735
BFGS: 1 14:12:44 -17.848902 7.932915
BFGS: 2 14:12:44 -18.921288 7.400836
BFGS: 3 14:12:44 -19.877341 6.342279
BFGS: 4 14:12:44 -20.683106 4.762861
BFGS: 5 14:12:44 -21.210578 3.907253
BFGS: 6 14:12:44 -21.508652 2.833838
BFGS: 7 14:12:44 -21.663243 1.615811
BFGS: 8 14:12:44 -21.725756 1.120012
BFGS: 9 14:12:44 -21.755590 0.920792
BFGS: 10 14:12:44 -21.818579 1.246588
BFGS: 11 14:12:44 -21.883749 1.890054
BFGS: 12 14:12:44 -21.939871 2.592506
BFGS: 13 14:12:44 -22.098776 1.496055
BFGS: 14 14:12:44 -22.318798 2.006840
BFGS: 15 14:12:44 -22.486619 1.986009
BFGS: 16 14:12:44 -22.721083 2.445630
BFGS: 17 14:12:44 -22.975653 3.329321
BFGS: 18 14:12:44 -23.152482 2.699592
BFGS: 19 14:12:44 -23.347867 2.367868
BFGS: 20 14:12:45 -23.544119 2.163589
BFGS: 21 14:12:45 -23.725024 1.848692
BFGS: 22 14:12:45 -23.881559 1.511761
BFGS: 23 14:12:45 -24.006538 1.111897
BFGS: 24 14:12:45 -24.098444 0.891900
BFGS: 25 14:12:45 -24.158118 0.820918
BFGS: 26 14:12:45 -24.185695 0.539950
BFGS: 27 14:12:45 -24.191438 0.205368
BFGS: 28 14:12:45 -24.195264 0.082022
BFGS: 29 14:12:45 -24.195925 0.045088
BFGS: 30 14:12:45 -24.195992 0.009713
BFGS: 31 14:12:45 -24.195994 0.000805
BFGS: 32 14:12:45 -24.195994 0.000093
BFGS: 33 14:12:45 -24.195994 0.000015
BFGS: 34 14:12:45 -24.195994 0.000000
BFGS: 35 14:12:45 -24.195994 0.000000
Minimization converged after 35 steps.
Maximum force component: 4.198582803448908e-10 eV/Angstrom
Maximum stress component: 1.6349222260745534e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ca', 'Si', 'Si']
basis = [[0. 0. 0. ]
[0.33333333 0.66666667 0.5 ]
[0.66666667 0.33333333 0.5 ]]
cellpar = Cell([[3.923559495987613, -8.375056750915663e-18, 3.3169041595947575e-37], [-1.9617797479938066, 3.397902196784941, 8.932316222813696e-36], [2.5096434529471172e-36, -1.8760108531590252e-35, 2.9620319104735233]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-3.09514270e-30 1.78698147e-30 -4.19858280e-10]
[ 3.09514270e-30 -1.78698147e-30 4.19858280e-10]]
stress = [-1.63492223e-11 -1.63492223e-11 -1.04470096e-11 -4.29139102e-47
2.60648015e-47 -1.79055694e-27]
energy per atom = -8.065331391112833
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB2_hP3_164_a_d, while relaxed is AB2_hP3_191_a_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.