element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP24_198_ab_2a Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2413', '0.1469944', '0.27586633', '0.018237281', '0.6395963', '0.65590675', '0.054502155'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.1469944 0.1469944 0.1469944 ] [0.6395963 0.65590675 0.05450215] [0.27586633 0.27586633 0.27586633] [0.01823728 0.01823728 0.01823728]] spacegroup = 198 cell = [[7.2413, 0, 0], [0, 7.2413, 0], [0, 0, 7.2413]] ========================================= Step Time Energy fmax BFGS: 0 17:05:04 -36.959010 0.189791 BFGS: 1 17:05:04 -36.963567 0.187942 BFGS: 2 17:05:04 -36.984132 0.167997 BFGS: 3 17:05:04 -36.986800 0.163648 BFGS: 4 17:05:05 -37.003799 0.136657 BFGS: 5 17:05:05 -37.019638 0.162078 BFGS: 6 17:05:05 -37.036418 0.152121 BFGS: 7 17:05:05 -37.053235 0.164238 BFGS: 8 17:05:05 -37.068555 0.179423 BFGS: 9 17:05:05 -37.081581 0.187043 BFGS: 10 17:05:05 -37.093680 0.184099 BFGS: 11 17:05:05 -37.106342 0.172145 BFGS: 12 17:05:06 -37.120489 0.165585 BFGS: 13 17:05:06 -37.135828 0.175394 BFGS: 14 17:05:06 -37.151112 0.192344 BFGS: 15 17:05:06 -37.163571 0.193375 BFGS: 16 17:05:06 -37.173750 0.238167 BFGS: 17 17:05:06 -37.184991 0.226509 BFGS: 18 17:05:06 -37.193252 0.163488 BFGS: 19 17:05:07 -37.201580 0.142850 BFGS: 20 17:05:07 -37.208159 0.125063 BFGS: 21 17:05:07 -37.212499 0.067941 BFGS: 22 17:05:07 -37.214233 0.030309 BFGS: 23 17:05:07 -37.214508 0.019911 BFGS: 24 17:05:07 -37.214585 0.013151 BFGS: 25 17:05:07 -37.214705 0.015031 BFGS: 26 17:05:08 -37.214909 0.015537 BFGS: 27 17:05:08 -37.215193 0.019425 BFGS: 28 17:05:08 -37.215407 0.018959 BFGS: 29 17:05:08 -37.215484 0.010402 BFGS: 30 17:05:08 -37.215501 0.006096 BFGS: 31 17:05:08 -37.215506 0.003451 BFGS: 32 17:05:08 -37.215508 0.000914 BFGS: 33 17:05:08 -37.215509 0.000235 BFGS: 34 17:05:09 -37.215509 0.000031 BFGS: 35 17:05:09 -37.215509 0.000002 BFGS: 36 17:05:09 -37.215509 0.000000 BFGS: 37 17:05:09 -37.215509 0.000000 BFGS: 38 17:05:09 -37.215509 0.000000 Minimization converged after 38 steps. Maximum force component: 5.351803906000301e-09 eV/Angstrom Maximum stress component: 2.3051396026581718e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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 = [[0.15525522 0.15525522 0.15525522] [0.34474478 0.84474478 0.65525522] [0.84474478 0.65525522 0.34474478] [0.65525522 0.34474478 0.84474478] [0.63666583 0.66485958 0.03647435] [0.86333417 0.33514042 0.53647435] [0.36333417 0.16485958 0.46352565] [0.13666583 0.83514042 0.96352565] [0.03647435 0.63666583 0.66485958] [0.53647435 0.86333417 0.33514042] [0.46352565 0.36333417 0.16485958] [0.96352565 0.13666583 0.83514042] [0.66485958 0.03647435 0.63666583] [0.33514042 0.53647435 0.86333417] [0.16485958 0.46352565 0.36333417] [0.83514042 0.96352565 0.13666583] [0.2877697 0.2877697 0.2877697 ] [0.2122303 0.7122303 0.7877697 ] [0.7122303 0.7877697 0.2122303 ] [0.7877697 0.2122303 0.7122303 ] [0.02292498 0.02292498 0.02292498] [0.47707502 0.97707502 0.52292498] [0.97707502 0.52292498 0.47707502] [0.52292498 0.47707502 0.97707502]] cellpar = Cell([7.009698140910939, 7.009698140910939, 7.009698140910939]) forces = [[ 5.84645713e-10 5.84645713e-10 5.84645713e-10] [-5.84645713e-10 -5.84645713e-10 5.84645713e-10] [-5.84645713e-10 5.84645713e-10 -5.84645713e-10] [ 5.84645713e-10 -5.84645713e-10 -5.84645713e-10] [ 1.13155338e-09 8.54767773e-10 -2.81715608e-09] [-1.13155338e-09 -8.54767773e-10 -2.81715608e-09] [-1.13155338e-09 8.54767773e-10 2.81715608e-09] [ 1.13155338e-09 -8.54767773e-10 2.81715608e-09] [-2.81715608e-09 1.13155338e-09 8.54767773e-10] [-2.81715608e-09 -1.13155338e-09 -8.54767773e-10] [ 2.81715608e-09 -1.13155338e-09 8.54767773e-10] [ 2.81715608e-09 1.13155338e-09 -8.54767773e-10] [ 8.54767773e-10 -2.81715608e-09 1.13155338e-09] [-8.54767773e-10 -2.81715608e-09 -1.13155338e-09] [ 8.54767773e-10 2.81715608e-09 -1.13155338e-09] [-8.54767773e-10 2.81715608e-09 1.13155338e-09] [-5.35180391e-09 -5.35180391e-09 -5.35180391e-09] [ 5.35180391e-09 5.35180391e-09 -5.35180391e-09] [ 5.35180391e-09 -5.35180391e-09 5.35180391e-09] [-5.35180391e-09 5.35180391e-09 5.35180391e-09] [ 4.51602705e-09 4.51602705e-09 4.51602705e-09] [-4.51602705e-09 -4.51602705e-09 4.51602705e-09] [-4.51602705e-09 4.51602705e-09 -4.51602705e-09] [ 4.51602705e-09 -4.51602705e-09 -4.51602705e-09]] stress = [-2.3051396e-10 -2.3051396e-10 -2.3051396e-10 0.0000000e+00 0.0000000e+00 0.0000000e+00] energy per atom = -1.5506461906207578 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0