element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC18_5_3c_ac Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.582', '0.58252156', '0.63768352', '89.569', '0.47191332', '0.57014089', '0.15869749', '0.21755676', '0.36308617', '0.78328976', '0.11419915', '0.20577736', '0.051991382', '0.46025743', '0.26680352', '0.26211387', '0.66648872'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42985911 0.15869749 0.78244324] [0.63691383 0.78328976 0.88580085] [0.79422264 0.05199138 0.53974257] [0. 0.47191332 0. ] [0.73319648 0.26211387 0.33351128]] spacegroup = 5 cell = [[8.582, 0, 0], [0, 4.9992, 0], [0.041166528761494, 0, 5.4724451643584]] ========================================= Step Time Energy fmax BFGS: 0 15:45:19 -137.159154 1.315822 BFGS: 1 15:45:20 -137.386492 0.836918 BFGS: 2 15:45:20 -137.558561 0.382431 BFGS: 3 15:45:21 -137.571657 0.342895 BFGS: 4 15:45:21 -137.629462 0.253236 BFGS: 5 15:45:21 -137.639221 0.290635 BFGS: 6 15:45:21 -137.642785 0.302614 BFGS: 7 15:45:22 -137.652228 0.304103 BFGS: 8 15:45:22 -137.666641 0.282132 BFGS: 9 15:45:23 -137.680875 0.299200 BFGS: 10 15:45:23 -137.694751 0.281024 BFGS: 11 15:45:23 -137.706927 0.218337 BFGS: 12 15:45:24 -137.715802 0.126097 BFGS: 13 15:45:24 -137.719364 0.070436 BFGS: 14 15:45:24 -137.720093 0.048993 BFGS: 15 15:45:25 -137.720898 0.053659 BFGS: 16 15:45:25 -137.721172 0.053574 BFGS: 17 15:45:26 -137.721574 0.048986 BFGS: 18 15:45:26 -137.721903 0.041854 BFGS: 19 15:45:26 -137.722263 0.033779 BFGS: 20 15:45:26 -137.722545 0.032659 BFGS: 21 15:45:26 -137.722765 0.026521 BFGS: 22 15:45:26 -137.722938 0.024564 BFGS: 23 15:45:26 -137.723104 0.026703 BFGS: 24 15:45:26 -137.723250 0.025914 BFGS: 25 15:45:26 -137.723347 0.019627 BFGS: 26 15:45:26 -137.723399 0.012973 BFGS: 27 15:45:26 -137.723439 0.011885 BFGS: 28 15:45:26 -137.723492 0.012783 BFGS: 29 15:45:26 -137.723569 0.015747 BFGS: 30 15:45:27 -137.723655 0.014806 BFGS: 31 15:45:27 -137.723709 0.009866 BFGS: 32 15:45:27 -137.723726 0.006659 BFGS: 33 15:45:27 -137.723730 0.006643 BFGS: 34 15:45:27 -137.723732 0.006533 BFGS: 35 15:45:27 -137.723738 0.006258 BFGS: 36 15:45:27 -137.723749 0.008541 BFGS: 37 15:45:27 -137.723769 0.010879 BFGS: 38 15:45:27 -137.723791 0.008959 BFGS: 39 15:45:27 -137.723805 0.004338 BFGS: 40 15:45:27 -137.723809 0.001854 BFGS: 41 15:45:27 -137.723809 0.001386 BFGS: 42 15:45:27 -137.723810 0.000833 BFGS: 43 15:45:27 -137.723810 0.000220 BFGS: 44 15:45:27 -137.723810 0.000126 BFGS: 45 15:45:27 -137.723810 0.000120 BFGS: 46 15:45:27 -137.723810 0.000114 BFGS: 47 15:45:27 -137.723810 0.000096 BFGS: 48 15:45:27 -137.723810 0.000065 BFGS: 49 15:45:27 -137.723810 0.000055 BFGS: 50 15:45:27 -137.723810 0.000027 BFGS: 51 15:45:27 -137.723810 0.000005 BFGS: 52 15:45:27 -137.723810 0.000001 BFGS: 53 15:45:27 -137.723810 0.000000 BFGS: 54 15:45:27 -137.723810 0.000000 BFGS: 55 15:45:28 -137.723810 0.000000 Minimization converged after 55 steps. Maximum force component: 5.2226480032170495e-09 eV/Angstrom Maximum stress component: 2.248790441023283e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.17216128e-01 1.57806559e-01 7.95427344e-01] [5.82783872e-01 1.57806559e-01 2.04572656e-01] [9.17216128e-01 6.57806559e-01 7.95427344e-01] [8.27838719e-02 6.57806559e-01 2.04572656e-01] [6.28821358e-01 7.92622249e-01 8.71239323e-01] [3.71178642e-01 7.92622249e-01 1.28760677e-01] [1.28821358e-01 2.92622249e-01 8.71239323e-01] [8.71178642e-01 2.92622249e-01 1.28760677e-01] [7.88394770e-01 4.42706333e-02 5.37905990e-01] [2.11605230e-01 4.42706333e-02 4.62094010e-01] [2.88394770e-01 5.44270633e-01 5.37905990e-01] [7.11605230e-01 5.44270633e-01 4.62094010e-01] [2.06207820e-16 4.74375177e-01 1.62300104e-16] [5.00000000e-01 9.74375177e-01 1.62310661e-16] [7.38071015e-01 2.60162132e-01 3.33333333e-01] [2.61928985e-01 2.60162132e-01 6.66666667e-01] [2.38071015e-01 7.60162132e-01 3.33333333e-01] [7.61928985e-01 7.60162132e-01 6.66666667e-01]] cellpar = Cell([[8.739963457440743, 9.826709380382643e-19, -0.03328084625664169], [5.885744804953648e-19, 5.046056839063178, 4.781181478258145e-18], [0.020429859646539723, 5.265437082178492e-18, 5.365134696069905]]) forces = [[ 1.59216245e-09 -6.23986869e-11 -5.22264800e-09] [-1.59216245e-09 -6.23986869e-11 5.22264800e-09] [ 1.59216245e-09 -6.23986869e-11 -5.22264800e-09] [-1.59216245e-09 -6.23986869e-11 5.22264800e-09] [-3.00480297e-09 4.31072563e-10 -1.33272572e-09] [ 3.00480297e-09 4.31072563e-10 1.33272572e-09] [-3.00480297e-09 4.31072563e-10 -1.33272572e-09] [ 3.00480297e-09 4.31072563e-10 1.33272572e-09] [-1.24824342e-10 -4.60426428e-10 -6.44471712e-10] [ 1.24824342e-10 -4.60426428e-10 6.44471712e-10] [-1.24824342e-10 -4.60426428e-10 -6.44471712e-10] [ 1.24824342e-10 -4.60426428e-10 6.44471712e-10] [ 1.94390655e-28 1.66657972e-09 1.57909836e-27] [ 1.94390655e-28 1.66657972e-09 1.57909836e-27] [-3.35894437e-10 -7.41537767e-10 -4.81938339e-09] [ 3.35894437e-10 -7.41537767e-10 4.81938339e-09] [-3.35894437e-10 -7.41537767e-10 -4.81938339e-09] [ 3.35894437e-10 -7.41537767e-10 4.81938339e-09]] stress = [-6.12677661e-11 9.57909047e-11 -2.24879044e-10 -1.18010141e-29 1.00418495e-10 1.09068817e-29] energy per atom = -7.651322767903768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC18_5_3c_ac, while relaxed is A2B_hP9_154_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.