element(s):
['Ca', 'Si']
AFLOW prototype label:
AB2_tI24_141_c_h
Parameter names:
['a', 'c/a', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8081', '3.520635', '0.031723534', '0.15005553']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ca', 'Si']
representative atom coordinates = [[0. 0.25 0.125 ]
[0. 0.78172353 0.27505553]]
spacegroup = 141
cell = [[5.8081, 0, 0], [0, 5.8081, 0], [0, 0, 20.4482]]
=========================================
Step Time Energy fmax
BFGS: 0 16:17:47 -98.473992 4.799039
BFGS: 1 16:17:48 -101.798833 4.825878
BFGS: 2 16:17:48 -105.464685 4.619729
BFGS: 3 16:17:48 -108.938096 4.001020
BFGS: 4 16:17:48 -111.152970 3.168332
BFGS: 5 16:17:48 -111.675643 2.762478
BFGS: 6 16:17:48 -111.935489 2.672557
BFGS: 7 16:17:48 -112.205905 2.618526
BFGS: 8 16:17:48 -112.479401 2.560945
BFGS: 9 16:17:48 -112.753693 2.505633
BFGS: 10 16:17:48 -113.027442 2.450310
BFGS: 11 16:17:48 -113.300018 2.393783
BFGS: 12 16:17:48 -113.571195 2.335390
BFGS: 13 16:17:48 -113.841166 2.274966
BFGS: 14 16:17:48 -114.109995 2.211807
BFGS: 15 16:17:48 -114.377709 2.145976
BFGS: 16 16:17:48 -114.644628 2.077539
BFGS: 17 16:17:48 -114.910908 2.005859
BFGS: 18 16:17:48 -115.176739 1.931319
BFGS: 19 16:17:48 -115.442248 1.856590
BFGS: 20 16:17:48 -115.707666 1.775082
BFGS: 21 16:17:48 -115.972890 1.690094
BFGS: 22 16:17:48 -116.237944 1.601417
BFGS: 23 16:17:48 -116.503567 1.508885
BFGS: 24 16:17:48 -116.769311 1.411980
BFGS: 25 16:17:48 -117.034621 1.317598
BFGS: 26 16:17:48 -117.299228 1.248459
BFGS: 27 16:17:48 -117.562722 1.223439
BFGS: 28 16:17:48 -117.824477 1.210980
BFGS: 29 16:17:48 -118.083695 1.201035
BFGS: 30 16:17:48 -118.339352 1.184508
BFGS: 31 16:17:48 -118.590411 1.158892
BFGS: 32 16:17:48 -118.835154 1.122910
BFGS: 33 16:17:49 -119.069257 1.073599
BFGS: 34 16:17:49 -119.285487 1.009724
BFGS: 35 16:17:49 -119.481605 0.931108
BFGS: 36 16:17:49 -119.654425 0.830416
BFGS: 37 16:17:49 -119.800324 0.706468
BFGS: 38 16:17:49 -119.915525 0.554549
BFGS: 39 16:17:49 -119.996001 0.475562
BFGS: 40 16:17:49 -120.038417 0.583529
BFGS: 41 16:17:49 -120.048672 0.600772
BFGS: 42 16:17:49 -120.059012 0.562383
BFGS: 43 16:17:49 -120.085934 0.398900
BFGS: 44 16:17:49 -120.105199 0.245930
BFGS: 45 16:17:49 -120.119389 0.161663
BFGS: 46 16:17:49 -120.126831 0.074569
BFGS: 47 16:17:49 -120.127534 0.036191
BFGS: 48 16:17:49 -120.127728 0.024986
BFGS: 49 16:17:49 -120.127852 0.019450
BFGS: 50 16:17:49 -120.127896 0.015870
BFGS: 51 16:17:49 -120.127926 0.009343
BFGS: 52 16:17:49 -120.127940 0.005477
BFGS: 53 16:17:49 -120.127945 0.001644
BFGS: 54 16:17:49 -120.127946 0.000414
BFGS: 55 16:17:49 -120.127946 0.000081
BFGS: 56 16:17:49 -120.127946 0.000014
BFGS: 57 16:17:49 -120.127946 0.000001
BFGS: 58 16:17:49 -120.127946 0.000000
BFGS: 59 16:17:49 -120.127946 0.000000
Minimization converged after 59 steps.
Maximum force component: 6.456246841149624e-09 eV/Angstrom
Maximum stress component: 2.1548304180218824e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 2.50000000e-01 1.25000000e-01]
[5.00000000e-01 2.50000000e-01 6.25000000e-01]
[7.50000000e-01 5.00000000e-01 3.75000000e-01]
[7.50000000e-01 1.33805568e-16 8.75000000e-01]
[2.50000000e-01 1.33805568e-16 8.75000000e-01]
[2.50000000e-01 5.00000000e-01 3.75000000e-01]
[5.00000000e-01 7.50000000e-01 6.25000000e-01]
[6.77750371e-33 7.50000000e-01 1.25000000e-01]
[2.10388459e-32 7.82596341e-01 2.68505512e-01]
[5.00000000e-01 7.17403659e-01 7.68505512e-01]
[2.17403659e-01 5.00000000e-01 5.18505512e-01]
[2.82596341e-01 3.83150790e-18 1.85055125e-02]
[5.00000000e-01 7.82596341e-01 4.81494488e-01]
[0.00000000e+00 7.17403659e-01 9.81494488e-01]
[2.82596341e-01 5.00000000e-01 2.31494488e-01]
[2.17403659e-01 1.10858979e-16 7.31494488e-01]
[7.82596341e-01 1.10858979e-16 7.31494488e-01]
[7.17403659e-01 5.00000000e-01 2.31494488e-01]
[7.17403659e-01 3.83150790e-18 1.85055125e-02]
[7.82596341e-01 5.00000000e-01 5.18505512e-01]
[5.00000000e-01 2.82596341e-01 7.68505512e-01]
[1.11782764e-32 2.17403659e-01 2.68505512e-01]
[0.00000000e+00 2.82596341e-01 9.81494488e-01]
[5.00000000e-01 2.17403659e-01 4.81494488e-01]]
cellpar = Cell([[5.3797286460373295, 1.3975992518167846e-36, -1.0146922699706948e-52], [-1.0909096876272376e-36, 5.3797286460373295, -4.3616010184498306e-16], [1.6473212212922296e-67, -2.3315718372464548e-15, 18.99600843366423]])
forces = [[-2.15144001e-67 1.06096440e-30 3.74630210e-30]
[ 3.31551376e-32 1.06096440e-30 2.22436687e-30]
[ 1.06096440e-30 -3.31551376e-32 -5.15116539e-30]
[-1.84889376e-68 9.11766283e-32 1.63900717e-30]
[-1.06096440e-30 2.48663532e-32 4.68287763e-31]
[ 6.72325003e-69 -3.31551376e-32 2.68804416e-48]
[-1.65775688e-32 1.06096440e-30 6.67310062e-30]
[ 4.97327064e-32 1.32620550e-30 3.74630210e-30]
[-8.28878439e-32 6.45624684e-09 5.12119971e-09]
[-6.63102751e-32 -6.45624684e-09 5.12119971e-09]
[-6.45624684e-09 -6.28575996e-25 5.12119971e-09]
[ 6.45624684e-09 -6.28576394e-25 5.12119971e-09]
[ 1.98930825e-31 6.45624684e-09 -5.12119971e-09]
[-2.98396238e-31 -6.45624684e-09 -5.12119971e-09]
[ 6.45624684e-09 6.28577190e-25 -5.12119971e-09]
[-6.45624684e-09 6.28576262e-25 -5.12119971e-09]
[ 6.45624684e-09 6.28576726e-25 -5.12119971e-09]
[-6.45624684e-09 6.28576792e-25 -5.12119971e-09]
[-6.45624684e-09 -6.28576063e-25 5.12119971e-09]
[ 6.45624684e-09 -6.28576262e-25 5.12119971e-09]
[-1.32620550e-31 6.45624684e-09 5.12119971e-09]
[ 1.16042982e-31 -6.45624684e-09 5.12119971e-09]
[ 1.32620550e-31 6.45624684e-09 -5.12119971e-09]
[-3.97861651e-31 -6.45624684e-09 -5.12119971e-09]]
stress = [-1.92827014e-10 -1.92827014e-10 -2.15483042e-10 4.11039779e-25
-2.41228008e-34 4.86644312e-49]
energy per atom = -5.005331092846649
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0