element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
AB3C_cI40_204_ab_g_c
Parameter names:
['a', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.2168', '0.2596722', '0.76000304']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ca', 'Ca', 'O', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.5 0.5 ]
[0. 0.2596722 0.76000304]
[0.25 0.25 0.25 ]]
spacegroup = 204
cell = [[7.2168, 0, 0], [0, 7.2168, 0], [0, 0, 7.2168]]
=========================================
Step Time Energy fmax
BFGS: 0 12:14:44 -359.777709 7.602594
BFGS: 1 12:14:44 -361.081941 7.513546
BFGS: 2 12:14:45 -362.338687 7.419477
BFGS: 3 12:14:45 -363.556319 7.320706
BFGS: 4 12:14:45 -364.740157 7.217407
BFGS: 5 12:14:45 -365.893704 7.109662
BFGS: 6 12:14:45 -367.019310 6.997501
BFGS: 7 12:14:45 -368.118554 6.880917
BFGS: 8 12:14:46 -369.192478 6.759878
BFGS: 9 12:14:46 -370.241733 6.634333
BFGS: 10 12:14:46 -371.266683 6.504218
BFGS: 11 12:14:47 -372.267471 6.369456
BFGS: 12 12:14:47 -373.244065 6.229965
BFGS: 13 12:14:47 -374.196299 6.085652
BFGS: 14 12:14:48 -375.123889 5.936421
BFGS: 15 12:14:48 -376.026462 5.782167
BFGS: 16 12:14:49 -376.904452 5.638004
BFGS: 17 12:14:49 -377.757708 5.473509
BFGS: 18 12:14:49 -378.584436 5.303656
BFGS: 19 12:14:50 -379.383999 5.128324
BFGS: 20 12:14:50 -380.155713 4.947388
BFGS: 21 12:14:50 -380.898850 4.760720
BFGS: 22 12:14:50 -381.612643 4.568185
BFGS: 23 12:14:51 -382.296796 4.389136
BFGS: 24 12:14:51 -382.951548 4.184611
BFGS: 25 12:14:51 -383.574566 3.973806
BFGS: 26 12:14:51 -384.166213 3.776175
BFGS: 27 12:14:52 -384.726470 3.552560
BFGS: 28 12:14:52 -385.252117 3.322212
BFGS: 29 12:14:52 -385.742177 3.085621
BFGS: 30 12:14:52 -386.195644 2.841336
BFGS: 31 12:14:52 -386.611387 2.589832
BFGS: 32 12:14:52 -386.988301 2.330939
BFGS: 33 12:14:53 -387.325251 2.064485
BFGS: 34 12:14:53 -387.622122 1.803047
BFGS: 35 12:14:53 -387.877474 1.521047
BFGS: 36 12:14:53 -388.089267 1.230939
BFGS: 37 12:14:53 -388.256215 0.932534
BFGS: 38 12:14:53 -388.376986 0.625635
BFGS: 39 12:14:53 -388.450188 0.310043
BFGS: 40 12:14:53 -388.474333 0.019522
BFGS: 41 12:14:53 -388.474450 0.017605
BFGS: 42 12:14:54 -388.474742 0.007927
BFGS: 43 12:14:54 -388.474798 0.004911
BFGS: 44 12:14:54 -388.474806 0.000877
BFGS: 45 12:14:54 -388.474806 0.000826
BFGS: 46 12:14:55 -388.474807 0.000715
BFGS: 47 12:14:55 -388.474808 0.001195
BFGS: 48 12:14:56 -388.474809 0.001058
BFGS: 49 12:14:56 -388.474809 0.000414
BFGS: 50 12:14:56 -388.474809 0.000057
BFGS: 51 12:14:56 -388.474809 0.000002
BFGS: 52 12:14:56 -388.474809 0.000000
BFGS: 53 12:14:57 -388.474809 0.000000
BFGS: 54 12:14:57 -388.474809 0.000000
Minimization converged after 54 steps.
Maximum force component: 4.277992338288525e-11 eV/Angstrom
Maximum stress component: 5.100764066632267e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[5.86633670e-37 2.50000000e-01 7.50000000e-01]
[0.00000000e+00 7.50000000e-01 7.50000000e-01]
[1.21639176e-36 2.50000000e-01 2.50000000e-01]
[0.00000000e+00 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 4.63830479e-37 2.50000000e-01]
[7.50000000e-01 1.71885437e-37 7.50000000e-01]
[2.50000000e-01 2.59576856e-37 2.50000000e-01]
[2.50000000e-01 9.26191591e-37 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.39704310e-37]
[7.50000000e-01 7.50000000e-01 1.48528609e-37]
[2.50000000e-01 2.50000000e-01 4.84034288e-37]
[7.50000000e-01 2.50000000e-01 6.70533049e-37]
[5.00000000e-01 7.50000000e-01 2.50000000e-01]
[5.00000000e-01 2.50000000e-01 2.50000000e-01]
[5.00000000e-01 7.50000000e-01 7.50000000e-01]
[5.00000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 5.00000000e-01 2.50000000e-01]
[7.50000000e-01 5.00000000e-01 7.50000000e-01]
[7.50000000e-01 5.00000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 5.00000000e-01]
[2.50000000e-01 2.50000000e-01 5.00000000e-01]
[7.50000000e-01 7.50000000e-01 5.00000000e-01]
[2.50000000e-01 7.50000000e-01 5.00000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]]
cellpar = Cell([[6.856356185138031, 6.5966116245227995e-37, 0.0], [1.7022458070677934e-37, 6.856356185138031, 0.0], [0.0, 0.0, 6.856356185138031]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 6.71604774e-49 2.70510964e-11 4.27799234e-11]
[-6.71604774e-49 -2.70510964e-11 4.27799234e-11]
[ 6.71604774e-49 2.70510964e-11 -4.27799234e-11]
[-6.71604774e-49 -2.70510964e-11 -4.27799234e-11]
[ 4.27799234e-11 4.11592590e-48 2.70510964e-11]
[ 4.27799234e-11 4.11592590e-48 -2.70510964e-11]
[-4.27799234e-11 -4.11592590e-48 2.70510964e-11]
[-4.27799234e-11 -4.11592590e-48 -2.70510964e-11]
[ 2.70510964e-11 4.27799234e-11 0.00000000e+00]
[-2.70510964e-11 4.27799234e-11 0.00000000e+00]
[ 2.70510964e-11 -4.27799234e-11 0.00000000e+00]
[-2.70510964e-11 -4.27799234e-11 0.00000000e+00]
[ 6.71604774e-49 2.70510964e-11 4.27799234e-11]
[-6.71604774e-49 -2.70510964e-11 4.27799234e-11]
[ 6.71604774e-49 2.70510964e-11 -4.27799234e-11]
[-6.71604774e-49 -2.70510964e-11 -4.27799234e-11]
[ 4.27799234e-11 4.11592590e-48 2.70510964e-11]
[ 4.27799234e-11 4.11592590e-48 -2.70510964e-11]
[-4.27799234e-11 -4.11592590e-48 2.70510964e-11]
[-4.27799234e-11 -4.11592590e-48 -2.70510964e-11]
[ 2.70510964e-11 4.27799234e-11 0.00000000e+00]
[-2.70510964e-11 4.27799234e-11 0.00000000e+00]
[ 2.70510964e-11 -4.27799234e-11 0.00000000e+00]
[-2.70510964e-11 -4.27799234e-11 0.00000000e+00]
[ 3.96075425e-29 -6.49045362e-29 3.60580756e-29]
[-1.44232303e-29 -6.14114101e-29 -7.93277664e-29]
[ 1.08174227e-29 -2.88464605e-29 4.08188684e-29]
[ 4.65374539e-29 2.63392974e-29 5.81999877e-29]
[-3.24522681e-29 5.61153802e-29 -2.70435567e-30]
[ 1.63388155e-30 7.21161513e-29 -1.52120007e-30]
[ 8.90183742e-30 3.50439423e-29 -5.04813059e-29]
[-8.65393815e-29 5.76929210e-29 -3.60580756e-29]]
stress = [5.10076407e-11 5.10076407e-11 5.10076407e-11 0.00000000e+00
0.00000000e+00 6.99201659e-34]
energy per atom = -9.711870223174344
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3C_cI40_204_ab_g_c, while relaxed is AB3C_cP5_221_a_c_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.