element(s):
['Si']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.868']
model name:
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si']
representative atom coordinates = [[0 0 0]]
spacegroup = 225
cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]]
=========================================
Step Time Energy fmax
BFGS: 0 16:40:25 22.034369 7.474518
BFGS: 1 16:40:25 20.945235 7.067096
BFGS: 2 16:40:25 19.912518 6.704801
BFGS: 3 16:40:25 18.933110 6.356200
BFGS: 4 16:40:25 18.005006 6.020636
BFGS: 5 16:40:25 17.126298 5.697491
BFGS: 6 16:40:25 16.295167 5.386184
BFGS: 7 16:40:25 15.509878 5.086166
BFGS: 8 16:40:25 14.768778 4.796919
BFGS: 9 16:40:25 14.070288 4.517956
BFGS: 10 16:40:25 13.412900 4.248814
BFGS: 11 16:40:25 12.795175 3.989057
BFGS: 12 16:40:25 12.215734 3.738273
BFGS: 13 16:40:25 11.673150 3.508653
BFGS: 14 16:40:25 11.156770 3.377141
BFGS: 15 16:40:25 10.659792 3.249931
BFGS: 16 16:40:25 10.181585 3.126841
BFGS: 17 16:40:25 9.721542 3.007701
BFGS: 18 16:40:25 9.279085 2.892350
BFGS: 19 16:40:25 8.853656 2.780633
BFGS: 20 16:40:25 8.444720 2.672405
BFGS: 21 16:40:25 8.051767 2.567527
BFGS: 22 16:40:25 7.674302 2.465866
BFGS: 23 16:40:25 7.311852 2.367297
BFGS: 24 16:40:26 6.963964 2.271701
BFGS: 25 16:40:26 6.630199 2.178962
BFGS: 26 16:40:26 6.310137 2.088974
BFGS: 27 16:40:26 6.003374 2.001632
BFGS: 28 16:40:26 5.709521 1.916837
BFGS: 29 16:40:26 5.428201 1.834495
BFGS: 30 16:40:26 5.159054 1.754517
BFGS: 31 16:40:26 4.901732 1.676816
BFGS: 32 16:40:26 4.655899 1.601310
BFGS: 33 16:40:26 4.421233 1.527921
BFGS: 34 16:40:26 4.197342 1.460855
BFGS: 35 16:40:26 3.982153 1.408564
BFGS: 36 16:40:26 3.774702 1.357687
BFGS: 37 16:40:26 3.574779 1.308175
BFGS: 38 16:40:26 3.382183 1.259983
BFGS: 39 16:40:26 3.196720 1.213065
BFGS: 40 16:40:26 3.018202 1.167379
BFGS: 41 16:40:26 2.846447 1.122883
BFGS: 42 16:40:26 2.681280 1.079539
BFGS: 43 16:40:26 2.522530 1.037308
BFGS: 44 16:40:26 2.370034 0.996154
BFGS: 45 16:40:26 2.223632 0.956043
BFGS: 46 16:40:26 2.083170 0.916941
BFGS: 47 16:40:26 1.948500 0.878816
BFGS: 48 16:40:26 1.819478 0.841637
BFGS: 49 16:40:26 1.695964 0.805374
BFGS: 50 16:40:26 1.577821 0.770000
BFGS: 51 16:40:26 1.464921 0.735486
BFGS: 52 16:40:26 1.357134 0.701806
BFGS: 53 16:40:26 1.254338 0.668935
BFGS: 54 16:40:26 1.156414 0.636848
BFGS: 55 16:40:26 1.063246 0.605522
BFGS: 56 16:40:26 0.974721 0.574934
BFGS: 57 16:40:26 0.890730 0.545062
BFGS: 58 16:40:26 0.811168 0.515885
BFGS: 59 16:40:26 0.735931 0.487384
BFGS: 60 16:40:26 0.664920 0.459537
BFGS: 61 16:40:26 0.598038 0.432327
BFGS: 62 16:40:26 0.535191 0.405735
BFGS: 63 16:40:26 0.476287 0.379744
BFGS: 64 16:40:26 0.421238 0.354337
BFGS: 65 16:40:26 0.369958 0.329497
BFGS: 66 16:40:26 0.322362 0.305208
BFGS: 67 16:40:26 0.278368 0.281455
BFGS: 68 16:40:26 0.237899 0.258224
BFGS: 69 16:40:27 0.200876 0.235500
BFGS: 70 16:40:27 0.167224 0.213269
BFGS: 71 16:40:27 0.136871 0.191519
BFGS: 72 16:40:27 0.109745 0.170235
BFGS: 73 16:40:27 0.085778 0.149406
BFGS: 74 16:40:27 0.064901 0.129020
BFGS: 75 16:40:27 0.047050 0.109064
BFGS: 76 16:40:27 0.032161 0.089529
BFGS: 77 16:40:27 0.020171 0.070402
BFGS: 78 16:40:27 0.011021 0.051673
BFGS: 79 16:40:27 0.004650 0.033331
BFGS: 80 16:40:27 0.001002 0.015368
BFGS: 81 16:40:27 0.000000 0.000293
BFGS: 82 16:40:27 0.000000 0.000003
BFGS: 83 16:40:27 0.000000 0.000000
Minimization converged after 83 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.760880957764611e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[2.81496491e-48 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.58468436e-33 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[7.778174591794706, -8.699484877489802e-32, -1.9455815668083304e-31], [-1.7326899743405567e-31, 7.778174591794706, -7.161849934887561e-17], [3.7291204666518985e-32, -7.161849934887588e-17, 7.778174591794706]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-7.76088096e-12 -7.76088096e-12 -7.76088096e-12 2.11719259e-27
1.23530443e-46 -1.50173993e-60]
energy per atom = 0.0
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0