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_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 15:39:16 110.142726 37.362722
BFGS: 1 15:39:16 104.698495 35.326148
BFGS: 2 15:39:16 99.536274 33.515151
BFGS: 3 15:39:16 94.640526 31.772603
BFGS: 4 15:39:16 90.001234 30.095225
BFGS: 5 15:39:16 85.608854 28.479929
BFGS: 6 15:39:16 81.454296 26.923804
BFGS: 7 15:39:16 77.528891 25.424110
BFGS: 8 15:39:16 73.824371 23.978259
BFGS: 9 15:39:16 70.332843 22.583809
BFGS: 10 15:39:17 67.046773 21.238454
BFGS: 11 15:39:17 63.958961 19.940014
BFGS: 12 15:39:17 61.062526 18.686426
BFGS: 13 15:39:17 58.350320 17.538626
BFGS: 14 15:39:17 55.769104 16.881244
BFGS: 15 15:39:17 53.284871 16.245359
BFGS: 16 15:39:17 50.894466 15.630072
BFGS: 17 15:39:17 48.594862 15.034532
BFGS: 18 15:39:17 46.383159 14.457927
BFGS: 19 15:39:17 44.256575 13.899492
BFGS: 20 15:39:17 42.212440 13.358494
BFGS: 21 15:39:17 40.248190 12.834240
BFGS: 22 15:39:17 38.361363 12.326071
BFGS: 23 15:39:17 36.549595 11.833357
BFGS: 24 15:39:17 34.810613 11.355500
BFGS: 25 15:39:17 33.142231 10.891932
BFGS: 26 15:39:17 31.542346 10.442108
BFGS: 27 15:39:17 30.008937 10.005512
BFGS: 28 15:39:17 28.540056 9.581650
BFGS: 29 15:39:17 27.133828 9.170051
BFGS: 30 15:39:17 25.788449 8.770265
BFGS: 31 15:39:17 24.502180 8.381862
BFGS: 32 15:39:17 23.273342 8.004432
BFGS: 33 15:39:17 22.100321 7.637584
BFGS: 34 15:39:17 20.981161 7.302345
BFGS: 35 15:39:17 19.905503 7.040957
BFGS: 36 15:39:17 18.868520 6.786639
BFGS: 37 15:39:17 17.869170 6.539147
BFGS: 38 15:39:17 16.906446 6.298249
BFGS: 39 15:39:17 15.979377 6.063722
BFGS: 40 15:39:17 15.087022 5.835351
BFGS: 41 15:39:17 14.228474 5.612931
BFGS: 42 15:39:17 13.402854 5.396267
BFGS: 43 15:39:17 12.609315 5.185168
BFGS: 44 15:39:17 11.847035 4.979454
BFGS: 45 15:39:17 11.115218 4.778952
BFGS: 46 15:39:17 10.413097 4.583493
BFGS: 47 15:39:17 9.739926 4.392918
BFGS: 48 15:39:17 9.094985 4.207072
BFGS: 49 15:39:17 8.477576 4.025807
BFGS: 50 15:39:17 7.887021 3.848981
BFGS: 51 15:39:17 7.322666 3.676456
BFGS: 52 15:39:17 6.783876 3.508101
BFGS: 53 15:39:17 6.270034 3.343789
BFGS: 54 15:39:17 5.780543 3.183397
BFGS: 55 15:39:17 5.314824 3.026808
BFGS: 56 15:39:17 4.872316 2.873908
BFGS: 57 15:39:17 4.452473 2.724589
BFGS: 58 15:39:17 4.054766 2.578745
BFGS: 59 15:39:17 3.678681 2.436274
BFGS: 60 15:39:17 3.323720 2.297079
BFGS: 61 15:39:17 2.989398 2.161065
BFGS: 62 15:39:17 2.675246 2.028141
BFGS: 63 15:39:17 2.380806 1.898219
BFGS: 64 15:39:17 2.105634 1.771215
BFGS: 65 15:39:17 1.849299 1.647047
BFGS: 66 15:39:17 1.611382 1.525635
BFGS: 67 15:39:17 1.391474 1.406904
BFGS: 68 15:39:18 1.189180 1.290779
BFGS: 69 15:39:18 1.004114 1.177189
BFGS: 70 15:39:18 0.835900 1.066065
BFGS: 71 15:39:18 0.684175 0.957340
BFGS: 72 15:39:18 0.548582 0.850950
BFGS: 73 15:39:18 0.428776 0.746833
BFGS: 74 15:39:18 0.324421 0.644929
BFGS: 75 15:39:18 0.235190 0.545178
BFGS: 76 15:39:18 0.160763 0.447525
BFGS: 77 15:39:18 0.100830 0.351915
BFGS: 78 15:39:18 0.055089 0.258294
BFGS: 79 15:39:18 0.023245 0.166613
BFGS: 80 15:39:18 0.005010 0.076820
BFGS: 81 15:39:18 0.000002 0.001463
BFGS: 82 15:39:18 0.000000 0.000013
BFGS: 83 15:39:18 -0.000000 0.000000
Minimization converged after 83 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.879414449292753e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si']
basis = [[0. 0. 0. ]
[0. 0.5 0.5]
[0.5 0. 0.5]
[0.5 0.5 0. ]]
cellpar = Cell([[7.778174591794704, 1.3269505052171066e-31, 5.1121864606025834e-33], [6.90554031688214e-32, 7.7781745917947065, 7.925433076032468e-17], [-1.1924758737509938e-33, 7.925433076032467e-17, 7.778174591794707]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-3.87941445e-11 -3.87941445e-11 -3.87941445e-11 3.27786426e-28
-1.16681536e-60 3.47999697e-59]
energy per atom = -1.7763568394002505e-15
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0