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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 14:36:34 -82.280387 1.231161 BFGS: 1 14:36:34 -82.371721 0.990965 BFGS: 2 14:36:34 -82.459846 0.476571 BFGS: 3 14:36:34 -82.472935 0.410247 BFGS: 4 14:36:34 -82.517651 0.223000 BFGS: 5 14:36:34 -82.535413 0.216368 BFGS: 6 14:36:34 -82.541817 0.232800 BFGS: 7 14:36:34 -82.570060 0.257798 BFGS: 8 14:36:34 -82.595684 0.244096 BFGS: 9 14:36:34 -82.615123 0.158837 BFGS: 10 14:36:34 -82.618728 0.085751 BFGS: 11 14:36:34 -82.619725 0.065193 BFGS: 12 14:36:34 -82.619916 0.061795 BFGS: 13 14:36:34 -82.621128 0.047919 BFGS: 14 14:36:34 -82.621879 0.066735 BFGS: 15 14:36:34 -82.622712 0.066262 BFGS: 16 14:36:34 -82.623324 0.044266 BFGS: 17 14:36:34 -82.623768 0.027537 BFGS: 18 14:36:34 -82.623919 0.010035 BFGS: 19 14:36:34 -82.623940 0.002102 BFGS: 20 14:36:34 -82.623941 0.000402 BFGS: 21 14:36:34 -82.623941 0.000030 BFGS: 22 14:36:34 -82.623941 0.000002 BFGS: 23 14:36:34 -82.623941 0.000000 BFGS: 24 14:36:34 -82.623941 0.000000 BFGS: 25 14:36:34 -82.623941 0.000000 Minimization converged after 25 steps. Maximum force component: 5.423989886311708e-10 eV/Angstrom Maximum stress component: 2.8555126977339136e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[5.86698132e-01 7.16573418e-01 7.75991748e-01] [2.83426582e-01 8.70124715e-01 4.42658415e-01] [1.29875285e-01 4.13301868e-01 1.09325081e-01] [7.16573418e-01 5.86698132e-01 2.24008252e-01] [8.70124715e-01 2.83426582e-01 5.57341585e-01] [4.13301868e-01 1.29875285e-01 8.90674919e-01] [5.40861844e-01 3.09518762e-16 6.66666667e-01] [1.00000000e+00 5.40861844e-01 3.33333333e-01] [4.59138156e-01 4.59138156e-01 3.08148791e-32]] cellpar = Cell([[4.829085228220338, 2.281413190233945e-17, 0.0], [-2.414542614110169, 4.182110484678982, 0.0], [0.0, 0.0, 5.308657980542163]]) forces = [[-4.34885650e-11 -5.42398989e-10 -7.52587353e-11] [ 4.91475586e-10 2.33537292e-10 -7.52587353e-11] [-4.47987021e-10 3.08861696e-10 -7.52587353e-11] [-4.47987021e-10 -3.08861696e-10 7.52587353e-11] [-4.34885650e-11 5.42398989e-10 7.52587353e-11] [ 4.91475586e-10 -2.33537292e-10 7.52587353e-11] [-5.38312239e-10 -2.54315794e-27 -6.97965457e-31] [ 2.69156120e-10 -4.66192074e-10 1.39593091e-30] [ 2.69156120e-10 4.66192074e-10 -2.09389637e-30]] stress = [-2.85551270e-11 -2.85551270e-11 -1.12717330e-11 0.00000000e+00 0.00000000e+00 -8.30241752e-27] energy per atom = -9.180437943286755 =============================================== ==== 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 14:36:35 -81.948372 0.948682 BFGS: 1 14:36:35 -82.024197 0.785896 BFGS: 2 14:36:35 -82.101216 0.404660 BFGS: 3 14:36:35 -82.115643 0.352470 BFGS: 4 14:36:35 -82.177347 0.441799 BFGS: 5 14:36:35 -82.233626 0.456004 BFGS: 6 14:36:35 -82.283299 0.480408 BFGS: 7 14:36:35 -82.329157 0.500447 BFGS: 8 14:36:35 -82.372747 0.496185 BFGS: 9 14:36:35 -82.416316 0.482129 BFGS: 10 14:36:35 -82.459481 0.518077 BFGS: 11 14:36:35 -82.505689 0.510933 BFGS: 12 14:36:35 -82.553913 0.480166 BFGS: 13 14:36:35 -82.594611 0.355433 BFGS: 14 14:36:35 -82.619870 0.089646 BFGS: 15 14:36:35 -82.620409 0.068825 BFGS: 16 14:36:35 -82.620804 0.078055 BFGS: 17 14:36:35 -82.621129 0.078190 BFGS: 18 14:36:35 -82.621677 0.065145 BFGS: 19 14:36:35 -82.622210 0.068535 BFGS: 20 14:36:35 -82.622747 0.046230 BFGS: 21 14:36:35 -82.623260 0.057761 BFGS: 22 14:36:35 -82.623694 0.052230 BFGS: 23 14:36:35 -82.623897 0.025842 BFGS: 24 14:36:35 -82.623938 0.006602 BFGS: 25 14:36:35 -82.623941 0.000965 BFGS: 26 14:36:35 -82.623941 0.000062 BFGS: 27 14:36:35 -82.623941 0.000009 BFGS: 28 14:36:35 -82.623941 0.000001 BFGS: 29 14:36:35 -82.623941 0.000000 BFGS: 30 14:36:35 -82.623941 0.000000 Minimization converged after 30 steps. Maximum force component: 2.8668769904334943e-09 eV/Angstrom Maximum stress component: 2.9380287679927794e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[4.13301868e-01 2.83426582e-01 7.75991748e-01] [7.16573418e-01 1.29875285e-01 4.42658415e-01] [8.70124715e-01 5.86698132e-01 1.09325081e-01] [2.83426582e-01 4.13301868e-01 2.24008252e-01] [1.29875285e-01 7.16573418e-01 5.57341585e-01] [5.86698132e-01 8.70124715e-01 8.90674919e-01] [4.59138156e-01 5.05889714e-17 6.66666667e-01] [1.00000000e+00 4.59138156e-01 3.33333333e-01] [5.40861844e-01 5.40861844e-01 0.00000000e+00]] cellpar = Cell([[4.829085228316999, 1.2592602507734844e-17, -8.947816615747892e-40], [-2.4145426141584996, 4.182110484762691, 2.180404901454339e-38], [-9.631865845710396e-40, 5.674326293829909e-38, 5.3086579809749885]]) forces = [[-7.03487754e-11 1.56088499e-09 2.86687699e-09] [-1.31659166e-09 -8.41366321e-10 2.86687699e-09] [ 1.38694044e-09 -7.19518668e-10 2.86687699e-09] [ 1.38694044e-09 7.19518668e-10 -2.86687699e-09] [-7.03487754e-11 -1.56088499e-09 -2.86687699e-09] [-1.31659166e-09 8.41366321e-10 -2.86687699e-09] [ 1.20438330e-09 3.14061970e-27 3.48982728e-31] [-6.02191652e-10 1.04302654e-09 6.97965457e-31] [-6.02191652e-10 -1.04302654e-09 -1.39593091e-30]] stress = [ 9.05772720e-11 9.05772720e-11 2.93802877e-10 7.15164952e-48 3.40339662e-48 -2.63594256e-26] energy per atom = -9.180437943286746 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0