element(s): ['Si'] AFLOW prototype label: A_hP1_191_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6513', '0.93471127'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]] ========================================= Step Time Energy fmax BFGS: 0 17:56:48 110.174196 120.791814 BFGS: 1 17:56:48 93.780233 99.397243 BFGS: 2 17:56:48 82.750863 85.067541 BFGS: 3 17:56:48 72.662756 72.299246 BFGS: 4 17:56:48 63.002488 60.820255 BFGS: 5 17:56:48 54.805707 51.409552 BFGS: 6 17:56:48 47.750194 43.250431 BFGS: 7 17:56:48 41.887093 37.056085 BFGS: 8 17:56:48 37.242834 31.984012 BFGS: 9 17:56:48 33.101481 27.925801 BFGS: 10 17:56:48 29.496074 24.338689 BFGS: 11 17:56:48 26.089783 21.408029 BFGS: 12 17:56:48 23.127478 18.817916 BFGS: 13 17:56:48 20.535864 16.464708 BFGS: 14 17:56:48 18.279731 14.319708 BFGS: 15 17:56:48 16.328195 12.399706 BFGS: 16 17:56:48 14.636141 10.895357 BFGS: 17 17:56:48 13.181281 9.564176 BFGS: 18 17:56:49 11.885520 8.440491 BFGS: 19 17:56:49 10.713517 7.545769 BFGS: 20 17:56:49 9.674029 6.830279 BFGS: 21 17:56:49 8.730124 6.179522 BFGS: 22 17:56:49 7.872883 5.621732 BFGS: 23 17:56:49 7.100392 5.144753 BFGS: 24 17:56:49 6.410044 4.703877 BFGS: 25 17:56:49 5.791880 4.295222 BFGS: 26 17:56:49 5.224980 3.912494 BFGS: 27 17:56:49 4.701389 3.551843 BFGS: 28 17:56:49 4.219216 3.211708 BFGS: 29 17:56:49 3.776672 2.890653 BFGS: 30 17:56:49 3.372064 2.600586 BFGS: 31 17:56:49 3.003795 2.355380 BFGS: 32 17:56:49 2.672452 2.123668 BFGS: 33 17:56:49 2.377769 1.905789 BFGS: 34 17:56:49 2.117293 1.700640 BFGS: 35 17:56:49 1.888771 1.507229 BFGS: 36 17:56:49 1.690126 1.324662 BFGS: 37 17:56:49 1.516186 1.203556 BFGS: 38 17:56:49 1.355432 1.110548 BFGS: 39 17:56:49 1.206333 1.022317 BFGS: 40 17:56:49 1.068334 0.938542 BFGS: 41 17:56:49 0.940918 0.858928 BFGS: 42 17:56:49 0.823596 0.783203 BFGS: 43 17:56:49 0.715911 0.711118 BFGS: 44 17:56:49 0.617431 0.642444 BFGS: 45 17:56:49 0.527753 0.577956 BFGS: 46 17:56:49 0.446495 0.533563 BFGS: 47 17:56:49 0.373297 0.490892 BFGS: 48 17:56:49 0.307821 0.449850 BFGS: 49 17:56:49 0.249748 0.410346 BFGS: 50 17:56:49 0.198777 0.372293 BFGS: 51 17:56:49 0.154624 0.335603 BFGS: 52 17:56:49 0.117022 0.300194 BFGS: 53 17:56:49 0.085949 0.266253 BFGS: 54 17:56:49 0.061059 0.233715 BFGS: 55 17:56:49 0.041994 0.202505 BFGS: 56 17:56:49 0.028393 0.172552 BFGS: 57 17:56:49 0.019700 0.143789 BFGS: 58 17:56:49 0.013206 0.116153 BFGS: 59 17:56:49 0.008067 0.089587 BFGS: 60 17:56:49 0.004230 0.064036 BFGS: 61 17:56:49 0.001647 0.039448 BFGS: 62 17:56:49 0.000270 0.015777 BFGS: 63 17:56:49 0.000000 0.000486 BFGS: 64 17:56:49 0.000000 0.000006 BFGS: 65 17:56:49 -0.000000 0.000000 Minimization converged after 65 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0028997762834566e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[10.730985543750787, 3.1310815647102597e-16, 1.2274557173523088e-33], [-5.3654927718753935, 9.293306088531748, 8.414489483806567e-34], [1.0465437345471127e-33, 5.091607140969505e-33, 9.999999986434188]]) forces = [[0. 0. 0.]] stress = [-2.70058115e-78 -6.29147732e-78 -1.00289978e-11 -6.19636328e-45 -1.54331730e-45 -9.53530437e-79] energy per atom = -8.881784197001252e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0