element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP9_154_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.9702', '1.1014647', '0.4688798', '0.85495687', '0.58553966', '0.11812695'] Parameter values for parameter set 1: ['5.0682', '1.0946293', '0.48489843', '0.41536476', '0.23922009', '0.80786585'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.58553966 0.73058279 0.78479362] [0.5311202 0. 0.66666667]] spacegroup = 154 cell = [[4.9702, 0, 0], [-2.4851, 4.3043194618894, 0], [0, 0, 5.4745]] ========================================= Step Time Energy fmax BFGS: 0 14:36:33 -14.029085 0.339998 BFGS: 1 14:36:33 -14.040880 0.300410 BFGS: 2 14:36:33 -14.089262 0.175500 BFGS: 3 14:36:33 -14.090812 0.171499 BFGS: 4 14:36:33 -14.107008 0.099274 BFGS: 5 14:36:33 -14.110330 0.110128 BFGS: 6 14:36:33 -14.111585 0.096453 BFGS: 7 14:36:33 -14.112959 0.046105 BFGS: 8 14:36:33 -14.113129 0.049836 BFGS: 9 14:36:33 -14.113307 0.053444 BFGS: 10 14:36:33 -14.113601 0.055062 BFGS: 11 14:36:33 -14.114196 0.051514 BFGS: 12 14:36:33 -14.114912 0.058384 BFGS: 13 14:36:33 -14.115472 0.046214 BFGS: 14 14:36:33 -14.115787 0.037307 BFGS: 15 14:36:33 -14.116080 0.041078 BFGS: 16 14:36:33 -14.116543 0.038593 BFGS: 17 14:36:33 -14.117088 0.029412 BFGS: 18 14:36:33 -14.117395 0.018557 BFGS: 19 14:36:33 -14.117466 0.005597 BFGS: 20 14:36:33 -14.117472 0.005054 BFGS: 21 14:36:33 -14.117473 0.004906 BFGS: 22 14:36:33 -14.117480 0.004376 BFGS: 23 14:36:33 -14.117492 0.006594 BFGS: 24 14:36:33 -14.117513 0.007798 BFGS: 25 14:36:33 -14.117533 0.005686 BFGS: 26 14:36:33 -14.117541 0.001923 BFGS: 27 14:36:33 -14.117542 0.000205 BFGS: 28 14:36:33 -14.117542 0.000013 BFGS: 29 14:36:33 -14.117542 0.000002 BFGS: 30 14:36:33 -14.117542 0.000000 BFGS: 31 14:36:33 -14.117542 0.000000 Minimization converged after 31 steps. Maximum force component: 1.4042842972295318e-09 eV/Angstrom Maximum stress component: 1.4165624093467468e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[5.80332299e-01 7.35858989e-01 7.89166381e-01] [2.64141011e-01 8.44473310e-01 4.55833047e-01] [1.55526690e-01 4.19667701e-01 1.22499714e-01] [7.35858989e-01 5.80332299e-01 2.10833619e-01] [8.44473310e-01 2.64141011e-01 5.44166953e-01] [4.19667701e-01 1.55526690e-01 8.77500286e-01] [5.27150923e-01 3.09518762e-16 6.66666667e-01] [4.47770898e-17 5.27150923e-01 3.33333333e-01] [4.72849077e-01 4.72849077e-01 0.00000000e+00]] cellpar = Cell([[4.95888871005959, 5.6418685527893546e-18, -2.587811489470603e-39], [-2.479444355029795, 4.294523597451451, -8.855370620478771e-39], [-2.8235473671047834e-39, 2.4587493172220572e-37, 5.317177848120601]]) forces = [[-9.54223960e-10 1.07060637e-09 -1.05464080e-09] [-4.50060337e-10 -1.36168538e-09 -1.05464080e-09] [ 1.40428430e-09 2.91079003e-10 -1.05464080e-09] [ 1.40428430e-09 -2.91079003e-10 1.05464080e-09] [-9.54223960e-10 -1.07060637e-09 1.05464080e-09] [-4.50060337e-10 1.36168538e-09 1.05464080e-09] [ 1.35810743e-09 1.54515740e-27 -7.08732584e-49] [-6.79053714e-10 1.17615553e-09 -6.99085622e-31] [-6.79053714e-10 -1.17615553e-09 -6.99085622e-31]] stress = [-1.71869085e-11 -1.71869085e-11 -1.41656241e-10 1.07957862e-33 -4.38711479e-48 5.66074429e-27] energy per atom = -1.5686158221368465 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.41536476 0.23922009 0.80786585] [0.48489843 0. 0.66666667]] spacegroup = 154 cell = [[5.0682, 0, 0], [-2.5341, 4.3891899514603, 0], [0, 0, 5.5478]] ========================================= Step Time Energy fmax BFGS: 0 14:36:34 -13.998638 0.255816 BFGS: 1 14:36:35 -14.004050 0.250443 BFGS: 2 14:36:35 -14.031799 0.181256 BFGS: 3 14:36:35 -14.033465 0.178443 BFGS: 4 14:36:35 -14.051730 0.146370 BFGS: 5 14:36:35 -14.064636 0.143909 BFGS: 6 14:36:35 -14.073390 0.178772 BFGS: 7 14:36:35 -14.079730 0.190794 BFGS: 8 14:36:35 -14.085019 0.160710 BFGS: 9 14:36:35 -14.089008 0.101539 BFGS: 10 14:36:35 -14.092279 0.142835 BFGS: 11 14:36:35 -14.094924 0.163995 BFGS: 12 14:36:35 -14.099242 0.155730 BFGS: 13 14:36:35 -14.105132 0.140345 BFGS: 14 14:36:35 -14.110414 0.120367 BFGS: 15 14:36:35 -14.113163 0.074046 BFGS: 16 14:36:35 -14.114303 0.079189 BFGS: 17 14:36:35 -14.115165 0.075646 BFGS: 18 14:36:35 -14.116432 0.050055 BFGS: 19 14:36:35 -14.117271 0.022843 BFGS: 20 14:36:35 -14.117504 0.007259 BFGS: 21 14:36:35 -14.117525 0.002973 BFGS: 22 14:36:35 -14.117526 0.002788 BFGS: 23 14:36:35 -14.117526 0.002679 BFGS: 24 14:36:35 -14.117528 0.002256 BFGS: 25 14:36:35 -14.117530 0.001629 BFGS: 26 14:36:35 -14.117535 0.002118 BFGS: 27 14:36:35 -14.117540 0.001721 BFGS: 28 14:36:35 -14.117542 0.000664 BFGS: 29 14:36:35 -14.117542 0.000100 BFGS: 30 14:36:35 -14.117542 0.000009 BFGS: 31 14:36:35 -14.117542 0.000001 BFGS: 32 14:36:35 -14.117542 0.000000 BFGS: 33 14:36:35 -14.117542 0.000000 Minimization converged after 33 steps. Maximum force component: 7.459152479962552e-10 eV/Angstrom Maximum stress component: 1.2306006068943569e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[4.19667701e-01 2.64141011e-01 7.89166381e-01] [7.35858989e-01 1.55526690e-01 4.55833047e-01] [8.44473310e-01 5.80332299e-01 1.22499714e-01] [2.64141011e-01 4.19667701e-01 2.10833619e-01] [1.55526690e-01 7.35858989e-01 5.44166953e-01] [5.80332299e-01 8.44473310e-01 8.77500286e-01] [4.72849077e-01 5.05889714e-17 6.66666667e-01] [1.00000000e+00 4.72849077e-01 3.33333333e-01] [5.27150923e-01 5.27150923e-01 8.83359866e-32]] cellpar = Cell([[4.958888709908228, 1.8128976858912627e-18, 1.1379331029022759e-38], [-2.479444354954114, 4.294523597320371, 1.6343183152040628e-38], [1.2474564793167522e-38, -6.550767021368946e-37, 5.31717784969519]]) forces = [[ 1.49336334e-10 -9.45137599e-11 1.01710932e-10] [ 7.18315021e-12 1.76585939e-10 1.01710932e-10] [-1.56519484e-10 -8.20721788e-11 1.01710932e-10] [-1.56519484e-10 8.20721788e-11 -1.01710932e-10] [ 1.49336334e-10 9.45137599e-11 -1.01710932e-10] [ 7.18315021e-12 -1.76585939e-10 -1.01710932e-10] [-7.45915248e-10 -2.72413465e-28 -3.49542811e-31] [ 3.72957624e-10 -6.45981554e-10 4.36928514e-32] [ 3.72957624e-10 6.45981554e-10 4.17001616e-48]] stress = [-1.11519340e-11 -1.11519340e-11 1.23060061e-11 -4.34699493e-48 -1.01010855e-48 -1.50586767e-27] energy per atom = -1.5686158221368458 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0