element(s):
['O', 'Si']
AFLOW prototype label:
A2B_mP12_13_abce_g
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765']
model name:
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'O', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0. ]
[0. 0.5 0. ]
[0. 0.82999829 0.25 ]
[0.84805255 0.27391566 0.55606765]]
spacegroup = 13
cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]]
=========================================
Step Time Energy fmax
BFGS: 0 13:53:58 -98.159393 1.379970
BFGS: 1 13:53:58 -98.259048 0.840804
BFGS: 2 13:53:58 -98.297657 0.796243
BFGS: 3 13:53:58 -98.386454 0.692104
BFGS: 4 13:53:58 -98.446867 0.602392
BFGS: 5 13:53:58 -98.490909 0.594491
BFGS: 6 13:53:58 -98.526467 0.655168
BFGS: 7 13:53:58 -98.557232 0.613788
BFGS: 8 13:53:58 -98.582968 0.464133
BFGS: 9 13:53:58 -98.600035 0.319540
BFGS: 10 13:53:58 -98.604824 0.323619
BFGS: 11 13:53:58 -98.610646 0.300380
BFGS: 12 13:53:58 -98.615292 0.256925
BFGS: 13 13:53:58 -98.622476 0.188682
BFGS: 14 13:53:58 -98.629741 0.193580
BFGS: 15 13:53:58 -98.635173 0.134315
BFGS: 16 13:53:58 -98.637178 0.114048
BFGS: 17 13:53:58 -98.637897 0.093090
BFGS: 18 13:53:58 -98.638863 0.080153
BFGS: 19 13:53:58 -98.640522 0.125560
BFGS: 20 13:53:58 -98.643164 0.174762
BFGS: 21 13:53:58 -98.646185 0.170033
BFGS: 22 13:53:58 -98.649056 0.105122
BFGS: 23 13:53:58 -98.650693 0.068887
BFGS: 24 13:53:58 -98.651471 0.080289
BFGS: 25 13:53:58 -98.652617 0.103019
BFGS: 26 13:53:58 -98.654932 0.126196
BFGS: 27 13:53:58 -98.657599 0.125235
BFGS: 28 13:53:58 -98.660529 0.102997
BFGS: 29 13:53:58 -98.663301 0.099989
BFGS: 30 13:53:58 -98.665080 0.115978
BFGS: 31 13:53:58 -98.666052 0.123577
BFGS: 32 13:53:58 -98.667104 0.122397
BFGS: 33 13:53:58 -98.668439 0.113078
BFGS: 34 13:53:58 -98.670248 0.095013
BFGS: 35 13:53:58 -98.672382 0.086012
BFGS: 36 13:53:58 -98.674928 0.052286
BFGS: 37 13:53:58 -98.675308 0.020750
BFGS: 38 13:53:58 -98.675356 0.003431
BFGS: 39 13:53:58 -98.675361 0.001240
BFGS: 40 13:53:58 -98.675362 0.000622
BFGS: 41 13:53:58 -98.675362 0.000144
BFGS: 42 13:53:58 -98.675362 0.000043
BFGS: 43 13:53:58 -98.675362 0.000011
BFGS: 44 13:53:58 -98.675362 0.000001
BFGS: 45 13:53:58 -98.675362 0.000000
BFGS: 46 13:53:58 -98.675362 0.000000
Minimization converged after 46 steps.
Maximum force component: 3.1142778812608187e-09 eV/Angstrom
Maximum stress component: 8.19188079572263e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[1.00000000e+00 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.94886986e-16]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.00016827e-35 5.00000000e-01 5.46383886e-35]
[1.00000000e+00 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 8.38422245e-01 2.50000000e-01]
[9.22383456e-16 1.61577755e-01 7.50000000e-01]
[8.51093682e-01 2.72175317e-01 5.53306968e-01]
[1.48906318e-01 2.72175317e-01 9.46693032e-01]
[1.48906318e-01 7.27824683e-01 4.46693032e-01]
[8.51093682e-01 7.27824683e-01 5.33069678e-02]]
cellpar = Cell([[4.814419807994466, 7.620192273922411e-19, -0.12520612718828916], [9.340260024465235e-19, 4.806874619634491, -3.5010961765422776e-18], [-6.475612531322033, -6.4377270241354266e-18, 7.218139772415496]])
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]
[ 3.86704017e-28 1.98036210e-09 -1.44244985e-27]
[-3.86704017e-28 -1.98036210e-09 1.44244985e-27]
[-1.16364675e-09 -6.15469870e-10 -3.11427788e-09]
[ 1.16364675e-09 -6.15469870e-10 3.11427788e-09]
[ 1.16364675e-09 6.15469870e-10 3.11427788e-09]
[-1.16364675e-09 6.15469870e-10 -3.11427788e-09]]
stress = [-8.19188080e-11 -2.41374615e-11 3.68660180e-12 -3.60434692e-31
-4.68961706e-12 1.26625245e-29]
energy per atom = -8.222946819974856
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0