element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF96_227_cf_e Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.289', '0.060414581', '0.2479451'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.8770549 0. 0. ] [0.18541458 0.18541458 0.18541458]] spacegroup = 227 cell = [[15.289, 0, 0], [0, 15.289, 0], [0, 0, 15.289]] ========================================= Step Time Energy fmax BFGS: 0 17:19:34 -695.917468 4.043738 BFGS: 1 17:19:34 -704.785724 1.297893 BFGS: 2 17:19:36 -706.011102 0.354045 BFGS: 3 17:19:36 -706.043355 0.036973 BFGS: 4 17:19:36 -706.043479 0.033514 BFGS: 5 17:19:39 -706.043549 0.032419 BFGS: 6 17:19:42 -706.044066 0.025670 BFGS: 7 17:19:42 -706.044865 0.029489 BFGS: 8 17:19:43 -706.046243 0.035430 BFGS: 9 17:19:44 -706.047329 0.024263 BFGS: 10 17:19:44 -706.047711 0.007234 BFGS: 11 17:19:45 -706.047753 0.000716 BFGS: 12 17:19:46 -706.047754 0.000046 BFGS: 13 17:19:46 -706.047754 0.000006 BFGS: 14 17:19:47 -706.047754 0.000000 BFGS: 15 17:19:47 -706.047754 0.000000 Minimization converged after 15 steps. Maximum force component: 1.0650370340061057e-09 eV/Angstrom Maximum stress component: 2.6866517078918355e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.82288263e-01 5.80926431e-17 5.80926431e-17] [1.17711737e-01 5.00000000e-01 5.00000000e-01] [6.17711737e-01 5.00000000e-01 5.80926431e-17] [3.82288263e-01 5.80926431e-17 5.00000000e-01] [0.00000000e+00 8.82288263e-01 5.80926431e-17] [5.00000000e-01 1.17711737e-01 5.00000000e-01] [3.72350573e-33 6.17711737e-01 5.00000000e-01] [5.00000000e-01 3.82288263e-01 5.80926431e-17] [0.00000000e+00 5.80926431e-17 8.82288263e-01] [5.00000000e-01 5.00000000e-01 1.17711737e-01] [5.00000000e-01 5.80926431e-17 6.17711737e-01] [3.33818506e-33 5.00000000e-01 3.82288263e-01] [7.50000000e-01 1.32288263e-01 7.50000000e-01] [2.50000000e-01 3.67711737e-01 2.50000000e-01] [2.50000000e-01 8.67711737e-01 7.50000000e-01] [7.50000000e-01 6.32288263e-01 2.50000000e-01] [6.32288263e-01 2.50000000e-01 7.50000000e-01] [8.67711737e-01 7.50000000e-01 2.50000000e-01] [3.67711737e-01 2.50000000e-01 2.50000000e-01] [1.32288263e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 8.67711737e-01] [2.50000000e-01 7.50000000e-01 6.32288263e-01] [7.50000000e-01 7.50000000e-01 1.32288263e-01] [2.50000000e-01 2.50000000e-01 3.67711737e-01] [6.32288263e-01 7.50000000e-01 2.50000000e-01] [8.67711737e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.32288263e-01 7.50000000e-01] [7.50000000e-01 8.67711737e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.32288263e-01] [2.50000000e-01 7.50000000e-01 8.67711737e-01] [0.00000000e+00 3.82288263e-01 5.00000000e-01] [5.00000000e-01 6.17711737e-01 5.80926431e-17] [6.17711737e-01 5.80926431e-17 5.00000000e-01] [3.82288263e-01 5.00000000e-01 5.80926431e-17] [5.00000000e-01 5.80926431e-17 3.82288263e-01] [0.00000000e+00 5.00000000e-01 6.17711737e-01] [8.82288263e-01 5.00000000e-01 5.00000000e-01] [1.17711737e-01 5.80926431e-17 5.80926431e-17] [2.43944664e-33 1.17711737e-01 5.80926431e-17] [5.00000000e-01 8.82288263e-01 5.00000000e-01] [3.67711737e-01 7.50000000e-01 7.50000000e-01] [1.32288263e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 3.67711737e-01] [2.50000000e-01 2.50000000e-01 1.32288263e-01] [2.50000000e-01 1.32288263e-01 2.50000000e-01] [7.50000000e-01 3.67711737e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 8.82288263e-01] [2.56792088e-34 5.80926431e-17 1.17711737e-01] [1.84206327e-01 1.84206327e-01 1.84206327e-01] [8.15793673e-01 3.15793673e-01 6.84206327e-01] [3.15793673e-01 6.84206327e-01 8.15793673e-01] [6.84206327e-01 8.15793673e-01 3.15793673e-01] [9.34206327e-01 4.34206327e-01 5.65793673e-01] [6.57936732e-02 6.57936732e-02 6.57936732e-02] [4.34206327e-01 5.65793673e-01 9.34206327e-01] [5.65793673e-01 9.34206327e-01 4.34206327e-01] [4.34206327e-01 9.34206327e-01 5.65793673e-01] [9.34206327e-01 5.65793673e-01 4.34206327e-01] [5.65793673e-01 4.34206327e-01 9.34206327e-01] [3.15793673e-01 8.15793673e-01 6.84206327e-01] [8.15793673e-01 6.84206327e-01 3.15793673e-01] [6.84206327e-01 3.15793673e-01 8.15793673e-01] [1.84206327e-01 6.84206327e-01 6.84206327e-01] [8.15793673e-01 8.15793673e-01 1.84206327e-01] [3.15793673e-01 1.84206327e-01 3.15793673e-01] [9.34206327e-01 9.34206327e-01 6.57936732e-02] [6.57936732e-02 5.65793673e-01 5.65793673e-01] [4.34206327e-01 6.57936732e-02 4.34206327e-01] [4.34206327e-01 4.34206327e-01 6.57936732e-02] [9.34206327e-01 6.57936732e-02 9.34206327e-01] [3.15793673e-01 3.15793673e-01 1.84206327e-01] [8.15793673e-01 1.84206327e-01 8.15793673e-01] [6.84206327e-01 1.84206327e-01 6.84206327e-01] [1.84206327e-01 8.15793673e-01 8.15793673e-01] [5.65793673e-01 6.57936732e-02 5.65793673e-01] [6.57936732e-02 9.34206327e-01 9.34206327e-01] [6.57936732e-02 4.34206327e-01 4.34206327e-01] [1.84206327e-01 3.15793673e-01 3.15793673e-01] [6.84206327e-01 6.84206327e-01 1.84206327e-01] [5.65793673e-01 5.65793673e-01 6.57936732e-02]] cellpar = Cell([[15.299625650137848, -6.186370338682022e-33, -2.1357818941896763e-32], [-9.12998323237893e-33, 15.299625650137848, 1.1148584791437778e-18], [-2.312301113306442e-33, 1.1148584791437745e-18, 15.299625650137848]]) forces = [[ 1.88582446e-31 -6.28608153e-31 3.14304077e-31] [-1.25721631e-31 -5.02886522e-31 2.51443261e-31] [-8.28977002e-31 -6.79682566e-31 -8.01475395e-31] [ 1.25721631e-31 -7.54329784e-31 -5.02886522e-31] [ 5.02886522e-31 5.97177745e-31 -3.77164892e-31] [ 2.51443261e-31 -5.02886522e-31 2.51443261e-31] [-1.57152038e-31 1.10006427e-30 4.71456115e-32] [ 5.65747338e-31 -4.40025707e-31 5.97177745e-31] [ 4.40025707e-31 3.14304077e-31 -5.34316930e-31] [ 3.77164892e-31 2.51443261e-31 -2.51443261e-31] [-3.14304077e-31 -6.28608153e-32 5.65747338e-31] [ 2.51443261e-31 -5.02886522e-31 -2.51443261e-31] [ 2.51443261e-31 -3.77164892e-31 2.51443261e-31] [ 3.14304077e-31 -9.16112780e-51 -1.25721631e-31] [ 3.77164892e-31 -9.16112780e-51 -1.25721631e-31] [ 3.77164892e-31 -5.65747338e-31 9.42912230e-32] [-1.06503703e-09 -6.28608153e-32 -1.76010283e-30] [ 1.06503703e-09 1.52437477e-30 5.02886522e-31] [ 1.06503703e-09 4.55740911e-31 4.71456115e-31] [-1.06503703e-09 -8.80051414e-31 2.32585017e-30] [-6.60038561e-31 -1.06503703e-09 -7.58002431e-29] [ 3.69307290e-31 1.06503703e-09 7.57845279e-29] [-6.28608153e-32 1.06503703e-09 7.54702238e-29] [-4.08595300e-31 -1.06503703e-09 -7.77116047e-29] [-5.65747338e-31 -7.69160226e-29 -1.06503703e-09] [-7.22899376e-31 7.83932517e-29 1.06503703e-09] [-1.00577304e-30 7.74189091e-29 1.06503703e-09] [ 1.44579875e-30 -7.81575237e-29 -1.06503703e-09] [-9.82200239e-31 -1.06503703e-09 -7.59731103e-29] [-2.82873669e-31 1.06503703e-09 7.64759968e-29] [-7.70044988e-31 1.06503703e-09 7.73089027e-29] [ 4.08595300e-31 -1.06503703e-09 -7.94304552e-29] [-1.06503703e-09 1.25721631e-31 1.50865957e-30] [ 1.06503703e-09 -5.34316930e-31 -8.17190599e-31] [ 1.06503703e-09 -8.80051414e-31 1.00577304e-30] [-1.06503703e-09 -1.59116439e-31 2.04297650e-31] [ 3.77164892e-31 7.80475172e-29 1.06503703e-09] [ 6.28608153e-32 -7.89275686e-29 -1.06503703e-09] [ 7.54329784e-31 -7.75446307e-29 -1.06503703e-09] [ 4.71456115e-32 7.73560483e-29 1.06503703e-09] [-1.06503703e-09 -9.42912230e-32 -8.17190599e-31] [ 1.06503703e-09 1.00577304e-30 -1.94868527e-30] [-7.22899376e-31 -1.06503703e-09 -7.83618213e-29] [ 1.00184424e-30 1.06503703e-09 7.82989605e-29] [ 4.40025707e-31 -7.72931874e-29 -1.06503703e-09] [ 4.36096906e-31 7.98154777e-29 1.06503703e-09] [-7.77902589e-31 -1.06503703e-09 -7.82360997e-29] [ 1.57152038e-31 1.06503703e-09 7.78432196e-29] [ 1.06503703e-09 -3.45734484e-31 1.25721631e-31] [-1.06503703e-09 -1.68938441e-30 4.71456115e-31] [-9.58627434e-31 -7.82360997e-29 -1.06503703e-09] [-2.35728057e-31 7.83853941e-29 1.06503703e-09] [-1.06503703e-09 2.35728057e-32 -1.25721631e-30] [ 1.06503703e-09 -4.30645412e-43 -6.28608153e-32] [-9.74342637e-31 1.06503703e-09 7.74503395e-29] [ 4.40025707e-31 -1.06503703e-09 -7.72931874e-29] [ 1.06503703e-09 2.02333249e-31 2.59300863e-30] [-1.06503703e-09 1.25721631e-31 -1.03720345e-30] [ 1.00577304e-30 7.79375108e-29 1.06503703e-09] [ 7.77902589e-31 -7.85504038e-29 -1.06503703e-09] [-1.88582446e-31 -1.06503703e-09 -7.72303266e-29] [-5.02886522e-31 1.06503703e-09 7.90218599e-29] [ 3.77164892e-31 -7.82203845e-29 -1.06503703e-09] [-1.03720345e-30 7.71046050e-29 1.06503703e-09] [-5.34369345e-10 -5.34369345e-10 -5.34369345e-10] [ 5.34369345e-10 5.34369345e-10 -5.34369345e-10] [ 5.34369345e-10 -5.34369345e-10 5.34369345e-10] [-5.34369345e-10 5.34369345e-10 5.34369345e-10] [-5.34369345e-10 -5.34369345e-10 5.34369345e-10] [ 5.34369345e-10 5.34369345e-10 5.34369345e-10] [-5.34369345e-10 5.34369345e-10 -5.34369345e-10] [ 5.34369345e-10 -5.34369345e-10 -5.34369345e-10] [-5.34369345e-10 -5.34369345e-10 5.34369345e-10] [-5.34369345e-10 5.34369345e-10 -5.34369345e-10] [ 5.34369345e-10 -5.34369345e-10 -5.34369345e-10] [ 5.34369345e-10 5.34369345e-10 -5.34369345e-10] [ 5.34369345e-10 -5.34369345e-10 5.34369345e-10] [-5.34369345e-10 5.34369345e-10 5.34369345e-10] [-5.34369345e-10 -5.34369345e-10 -5.34369345e-10] [ 5.34369345e-10 5.34369345e-10 -5.34369345e-10] [ 5.34369345e-10 -5.34369345e-10 5.34369345e-10] [-5.34369345e-10 -5.34369345e-10 5.34369345e-10] [ 5.34369345e-10 5.34369345e-10 5.34369345e-10] [-5.34369345e-10 5.34369345e-10 -5.34369345e-10] [-5.34369345e-10 -5.34369345e-10 5.34369345e-10] [-5.34369345e-10 5.34369345e-10 -5.34369345e-10] [ 5.34369345e-10 5.34369345e-10 -5.34369345e-10] [ 5.34369345e-10 -5.34369345e-10 5.34369345e-10] [-5.34369345e-10 -5.34369345e-10 -5.34369345e-10] [-5.34369345e-10 5.34369345e-10 5.34369345e-10] [ 5.34369345e-10 5.34369345e-10 5.34369345e-10] [ 5.34369345e-10 -5.34369345e-10 -5.34369345e-10] [ 5.34369345e-10 -5.34369345e-10 -5.34369345e-10] [-5.34369345e-10 5.34369345e-10 5.34369345e-10] [-5.34369345e-10 -5.34369345e-10 -5.34369345e-10] [ 5.34369345e-10 5.34369345e-10 5.34369345e-10]] stress = [-2.68665171e-11 -2.68665171e-11 -2.68665171e-11 4.71009738e-27 -2.02627683e-60 -3.30494351e-60] energy per atom = -7.354664108704685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0