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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 11:38:57 -215.293351 1.8128 BFGS: 1 11:38:57 -215.623827 0.9878 BFGS: 2 11:38:57 -215.781449 0.4631 BFGS: 3 11:38:57 -215.789787 0.4430 BFGS: 4 11:38:57 -215.834972 0.3849 BFGS: 5 11:38:57 -215.869828 0.3402 BFGS: 6 11:38:57 -215.899832 0.3577 BFGS: 7 11:38:57 -215.925905 0.3200 BFGS: 8 11:38:57 -215.948439 0.2685 BFGS: 9 11:38:57 -215.968388 0.2664 BFGS: 10 11:38:57 -215.987290 0.2563 BFGS: 11 11:38:57 -216.006752 0.2413 BFGS: 12 11:38:57 -216.027646 0.2649 BFGS: 13 11:38:57 -216.050361 0.3042 BFGS: 14 11:38:57 -216.075150 0.3270 BFGS: 15 11:38:57 -216.102225 0.3260 BFGS: 16 11:38:57 -216.129194 0.2876 BFGS: 17 11:38:57 -216.151510 0.2442 BFGS: 18 11:38:57 -216.159837 0.2244 BFGS: 19 11:38:57 -216.166143 0.2014 BFGS: 20 11:38:57 -216.174226 0.2220 BFGS: 21 11:38:57 -216.183464 0.2639 BFGS: 22 11:38:58 -216.201705 0.3366 BFGS: 23 11:38:58 -216.219708 0.3603 BFGS: 24 11:38:58 -216.235094 0.3468 BFGS: 25 11:38:58 -216.249586 0.3158 BFGS: 26 11:38:58 -216.263391 0.3066 BFGS: 27 11:38:58 -216.276365 0.2948 BFGS: 28 11:38:58 -216.288648 0.2908 BFGS: 29 11:38:58 -216.300156 0.3025 BFGS: 30 11:38:58 -216.310930 0.3110 BFGS: 31 11:38:58 -216.320874 0.3170 BFGS: 32 11:38:58 -216.330193 0.3209 BFGS: 33 11:38:58 -216.338999 0.3227 BFGS: 34 11:38:58 -216.347395 0.3226 BFGS: 35 11:38:58 -216.355463 0.3207 BFGS: 36 11:38:58 -216.363278 0.3171 BFGS: 37 11:38:58 -216.370937 0.3116 BFGS: 38 11:38:58 -216.378626 0.3037 BFGS: 39 11:38:58 -216.386333 0.2935 BFGS: 40 11:38:58 -216.394228 0.2810 BFGS: 41 11:38:58 -216.402322 0.2668 BFGS: 42 11:38:58 -216.410633 0.2510 BFGS: 43 11:38:58 -216.419287 0.2372 BFGS: 44 11:38:58 -216.428236 0.2373 BFGS: 45 11:38:58 -216.437675 0.2355 BFGS: 46 11:38:58 -216.447530 0.2309 BFGS: 47 11:38:58 -216.457603 0.2242 BFGS: 48 11:38:58 -216.467665 0.2161 BFGS: 49 11:38:58 -216.477077 0.2068 BFGS: 50 11:38:58 -216.485697 0.2108 BFGS: 51 11:38:58 -216.492072 0.2228 BFGS: 52 11:38:58 -216.497865 0.2122 BFGS: 53 11:38:58 -216.504227 0.1794 BFGS: 54 11:38:58 -216.510012 0.1413 BFGS: 55 11:38:58 -216.518108 0.1178 BFGS: 56 11:38:58 -216.530654 0.0970 BFGS: 57 11:38:58 -216.537493 0.0992 BFGS: 58 11:38:58 -216.543131 0.0958 BFGS: 59 11:38:58 -216.547993 0.0889 BFGS: 60 11:38:58 -216.552112 0.0800 BFGS: 61 11:38:58 -216.555450 0.0691 BFGS: 62 11:38:58 -216.557961 0.0582 BFGS: 63 11:38:58 -216.559614 0.0463 BFGS: 64 11:38:58 -216.560311 0.0328 BFGS: 65 11:38:58 -216.560360 0.0324 BFGS: 66 11:38:58 -216.560466 0.0351 BFGS: 67 11:38:58 -216.560660 0.0372 BFGS: 68 11:38:58 -216.561020 0.0370 BFGS: 69 11:38:58 -216.561502 0.0302 BFGS: 70 11:38:58 -216.561967 0.0246 BFGS: 71 11:38:58 -216.562228 0.0208 BFGS: 72 11:38:58 -216.562316 0.0118 BFGS: 73 11:38:58 -216.562335 0.0042 BFGS: 74 11:38:58 -216.562338 0.0009 BFGS: 75 11:38:58 -216.562338 0.0001 BFGS: 76 11:38:58 -216.562338 0.0000 BFGS: 77 11:38:58 -216.562338 0.0000 BFGS: 78 11:38:58 -216.562338 0.0000 BFGS: 79 11:38:58 -216.562338 0.0000 BFGS: 80 11:38:58 -216.562338 0.0000 BFGS: 81 11:38:58 -216.562338 0.0000 Minimization converged after 81 steps. Maximum force component: 6.539739477815639e-09 eV/Angstrom Maximum stress component: 3.8166272915287225e-10 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 = [[1.54703983e-33 0.00000000e+00 4.76959201e-34] [2.31634728e-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] [1.15816620e-16 4.01959888e-02 2.50000000e-01] [5.00000000e-01 5.40195989e-01 2.50000000e-01] [1.38979061e-15 9.59804011e-01 7.50000000e-01] [5.00000000e-01 4.59804011e-01 7.50000000e-01] [9.00398629e-01 3.16575629e-01 6.81259645e-03] [9.96013708e-02 3.16575629e-01 4.93187404e-01] [4.00398629e-01 8.16575629e-01 6.81259645e-03] [5.99601371e-01 8.16575629e-01 4.93187404e-01] [9.96013708e-02 6.83424371e-01 9.93187404e-01] [9.00398629e-01 6.83424371e-01 5.06812596e-01] [5.99601371e-01 1.83424371e-01 9.93187404e-01] [4.00398629e-01 1.83424371e-01 5.06812596e-01] [4.21620063e-01 6.29968352e-01 3.07154516e-01] [5.78379937e-01 6.29968352e-01 1.92845484e-01] [9.21620063e-01 1.29968352e-01 3.07154516e-01] [7.83799373e-02 1.29968352e-01 1.92845484e-01] [5.78379937e-01 3.70031648e-01 6.92845484e-01] [4.21620063e-01 3.70031648e-01 8.07154516e-01] [7.83799373e-02 8.70031648e-01 6.92845484e-01] [9.21620063e-01 8.70031648e-01 8.07154516e-01]] cellpar = Cell([[11.503176937345977, 7.230243295082992e-19, -0.14918262077963468], [2.1286323797382972e-19, 7.308808034811635, 1.0736765371716005e-17], [-9.570447743641425, 5.05027483333207e-18, 4.5820303995474685]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.50627439e-30 2.13457360e-48 1.77787124e-30] [ 1.50627439e-30 -2.13457360e-48 -1.77787124e-30] [-1.90464726e-28 -6.53973948e-09 -9.60699036e-27] [-1.90464726e-28 -6.53973948e-09 -9.60699036e-27] [ 1.92352164e-28 6.53973948e-09 9.60608672e-27] [ 1.93293586e-28 6.53973948e-09 9.60497555e-27] [ 2.48469823e-09 -2.76686402e-09 -4.21762193e-09] [-2.48469823e-09 -2.76686402e-09 4.21762193e-09] [ 2.48469823e-09 -2.76686402e-09 -4.21762193e-09] [-2.48469823e-09 -2.76686402e-09 4.21762193e-09] [-2.48469823e-09 2.76686402e-09 4.21762193e-09] [ 2.48469823e-09 2.76686402e-09 -4.21762193e-09] [-2.48469823e-09 2.76686402e-09 4.21762193e-09] [ 2.48469823e-09 2.76686402e-09 -4.21762193e-09] [ 2.17667255e-09 -1.80457824e-09 -6.33316767e-09] [-2.17667255e-09 -1.80457824e-09 6.33316767e-09] [ 2.17667255e-09 -1.80457824e-09 -6.33316767e-09] [-2.17667255e-09 -1.80457824e-09 6.33316767e-09] [-2.17667255e-09 1.80457824e-09 6.33316767e-09] [ 2.17667255e-09 1.80457824e-09 -6.33316767e-09] [-2.17667255e-09 1.80457824e-09 6.33316767e-09] [ 2.17667255e-09 1.80457824e-09 -6.33316767e-09]] stress = [ 3.81662729e-10 1.62796427e-10 3.40323250e-10 1.06032768e-29 -2.61674141e-10 -1.05408735e-29] energy per atom = -9.02343074401236 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0