element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_aef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1635', '0.72900076', '0.92398441', '153.4978', '0.93326629', '0.62687248', '0.80268559', '0.043703146', '0.5600194', '0.64096423', '0.66369039'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.06673371 0.25 ] [0.87312752 0.30268559 0.95629685] [0.4399806 0.64096423 0.33630961]] spacegroup = 15 cell = [[11.1635, 0, 0], [0, 8.1382, 0], [-9.2309817169148, 0, 4.6028402700925]] ========================================= Step Time Energy fmax BFGS: 0 15:47:53 -181.781170 2.235747 BFGS: 1 15:47:53 -182.298889 1.154671 BFGS: 2 15:47:53 -182.494641 0.237360 BFGS: 3 15:47:53 -182.503464 0.150715 BFGS: 4 15:47:53 -182.509888 0.131731 BFGS: 5 15:47:53 -182.517435 0.199573 BFGS: 6 15:47:53 -182.525780 0.176098 BFGS: 7 15:47:53 -182.529724 0.129172 BFGS: 8 15:47:53 -182.531229 0.122963 BFGS: 9 15:47:53 -182.532611 0.114535 BFGS: 10 15:47:53 -182.534952 0.119587 BFGS: 11 15:47:53 -182.538197 0.122003 BFGS: 12 15:47:53 -182.542015 0.101647 BFGS: 13 15:47:53 -182.545797 0.092104 BFGS: 14 15:47:53 -182.549174 0.097732 BFGS: 15 15:47:53 -182.551627 0.092806 BFGS: 16 15:47:53 -182.553154 0.061161 BFGS: 17 15:47:53 -182.554342 0.063423 BFGS: 18 15:47:53 -182.555889 0.091249 BFGS: 19 15:47:53 -182.558130 0.129014 BFGS: 20 15:47:53 -182.560347 0.109184 BFGS: 21 15:47:53 -182.561413 0.055808 BFGS: 22 15:47:53 -182.561701 0.056077 BFGS: 23 15:47:53 -182.561872 0.055992 BFGS: 24 15:47:53 -182.562241 0.054543 BFGS: 25 15:47:53 -182.562985 0.084546 BFGS: 26 15:47:53 -182.564181 0.099324 BFGS: 27 15:47:53 -182.565273 0.070865 BFGS: 28 15:47:53 -182.565725 0.030293 BFGS: 29 15:47:53 -182.565808 0.028562 BFGS: 30 15:47:53 -182.565835 0.026824 BFGS: 31 15:47:53 -182.565908 0.023382 BFGS: 32 15:47:53 -182.566069 0.029654 BFGS: 33 15:47:53 -182.566436 0.045856 BFGS: 34 15:47:54 -182.567060 0.054373 BFGS: 35 15:47:54 -182.567719 0.041930 BFGS: 36 15:47:54 -182.568041 0.025151 BFGS: 37 15:47:54 -182.568103 0.024957 BFGS: 38 15:47:54 -182.568121 0.023902 BFGS: 39 15:47:54 -182.568152 0.022177 BFGS: 40 15:47:54 -182.568229 0.018865 BFGS: 41 15:47:54 -182.568397 0.023384 BFGS: 42 15:47:54 -182.568747 0.030652 BFGS: 43 15:47:54 -182.569207 0.027133 BFGS: 44 15:47:54 -182.569399 0.014378 BFGS: 45 15:47:54 -182.569464 0.002116 BFGS: 46 15:47:54 -182.569468 0.000136 BFGS: 47 15:47:54 -182.569468 0.000060 BFGS: 48 15:47:54 -182.569468 0.000013 BFGS: 49 15:47:54 -182.569468 0.000004 BFGS: 50 15:47:54 -182.569468 0.000001 BFGS: 51 15:47:54 -182.569468 0.000000 BFGS: 52 15:47:54 -182.569468 0.000000 BFGS: 53 15:47:55 -182.569468 0.000000 Minimization converged after 53 steps. Maximum force component: 2.1708063766695552e-09 eV/Angstrom Maximum stress component: 4.3290360832597005e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.24446370e-33 0.00000000e+00 5.70556747e-33] [2.39037366e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.19519418e-16 8.29170453e-02 2.50000000e-01] [5.00000000e-01 5.82917045e-01 2.50000000e-01] [7.96872553e-17 9.17082955e-01 7.50000000e-01] [5.00000000e-01 4.17082955e-01 7.50000000e-01] [8.58374072e-01 2.93557342e-01 9.38244671e-01] [1.41625928e-01 2.93557342e-01 5.61755329e-01] [3.58374072e-01 7.93557342e-01 9.38244671e-01] [6.41625928e-01 7.93557342e-01 5.61755329e-01] [1.41625928e-01 7.06442658e-01 6.17553292e-02] [8.58374072e-01 7.06442658e-01 4.38244671e-01] [6.41625928e-01 2.06442658e-01 6.17553292e-02] [3.58374072e-01 2.06442658e-01 4.38244671e-01] [4.42960254e-01 6.43200686e-01 3.42357024e-01] [5.57039746e-01 6.43200686e-01 1.57642976e-01] [9.42960254e-01 1.43200686e-01 3.42357024e-01] [5.70397463e-02 1.43200686e-01 1.57642976e-01] [5.57039746e-01 3.56799314e-01 6.57642976e-01] [4.42960254e-01 3.56799314e-01 8.42357024e-01] [5.70397463e-02 8.56799314e-01 6.57642976e-01] [9.42960254e-01 8.56799314e-01 8.42357024e-01]] cellpar = Cell([[11.146940337297984, -1.3745086630480556e-19, 0.13762981434467936], [-9.885776225958357e-20, 8.256141647902925, -1.5607960313709772e-18], [-9.16018714495418, -7.734257369128596e-19, 4.48641824187398]]) forces = [[ 1.80652838e-30 1.52531332e-49 -8.84789989e-31] [-5.49586590e-31 6.77685093e-51 -6.78567375e-33] [-4.71222994e-30 -6.51294737e-30 1.75600863e-30] [ 1.08391703e-29 -6.51294737e-30 -5.30873993e-30] [-2.06275174e-29 1.81451240e-09 -3.43013943e-28] [-2.06275174e-29 1.81451240e-09 -3.43013943e-28] [ 2.17266906e-29 -1.81451240e-09 3.43027514e-28] [ 2.17266906e-29 -1.81451240e-09 3.43027514e-28] [-8.64047886e-10 2.17080638e-09 -4.29952116e-10] [ 8.64047886e-10 2.17080638e-09 4.29952116e-10] [-8.64047886e-10 2.17080638e-09 -4.29952116e-10] [ 8.64047886e-10 2.17080638e-09 4.29952116e-10] [ 8.64047886e-10 -2.17080638e-09 4.29952116e-10] [-8.64047886e-10 -2.17080638e-09 -4.29952116e-10] [ 8.64047886e-10 -2.17080638e-09 4.29952116e-10] [-8.64047886e-10 -2.17080638e-09 -4.29952116e-10] [ 9.82467858e-10 1.38667420e-09 -2.43375621e-10] [-9.82467858e-10 1.38667420e-09 2.43375621e-10] [ 9.82467858e-10 1.38667420e-09 -2.43375621e-10] [-9.82467858e-10 1.38667420e-09 2.43375621e-10] [-9.82467858e-10 -1.38667420e-09 2.43375621e-10] [ 9.82467858e-10 -1.38667420e-09 -2.43375621e-10] [-9.82467858e-10 -1.38667420e-09 2.43375621e-10] [ 9.82467858e-10 -1.38667420e-09 -2.43375621e-10]] stress = [-4.32903608e-11 -3.10635329e-11 -2.98542424e-12 2.85621648e-28 9.94098590e-12 -9.50451230e-28] energy per atom = -7.607061166420266 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0