element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_162_fgi_k Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7851', '0.48775768', '0.1665803', '0.3405303', '0.16296505'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.5 0. 0.5 ] [0.1665803 0.8334197 0. ] [0.3405303 0. 0.16296505]] spacegroup = 162 cell = [[8.7851, 0, 0], [-4.39255, 7.6081197747867, 0], [0, 0, 4.285]] ========================================= Step Time Energy fmax BFGS: 0 16:28:16 -103.638399 3.068785 BFGS: 1 16:28:16 -104.318322 2.016025 BFGS: 2 16:28:16 -104.816000 1.357785 BFGS: 3 16:28:16 -105.074497 1.469375 BFGS: 4 16:28:16 -105.174335 1.475572 BFGS: 5 16:28:16 -105.273266 1.443688 BFGS: 6 16:28:16 -105.373324 1.401122 BFGS: 7 16:28:16 -105.474914 1.356243 BFGS: 8 16:28:16 -105.577166 1.311646 BFGS: 9 16:28:16 -105.679238 1.268122 BFGS: 10 16:28:16 -105.780381 1.225858 BFGS: 11 16:28:16 -105.879923 1.184832 BFGS: 12 16:28:16 -105.977265 1.144941 BFGS: 13 16:28:16 -106.071888 1.106051 BFGS: 14 16:28:16 -106.163358 1.068027 BFGS: 15 16:28:16 -106.251329 1.030738 BFGS: 16 16:28:16 -106.335539 0.994066 BFGS: 17 16:28:16 -106.415802 0.957908 BFGS: 18 16:28:16 -106.491992 0.922180 BFGS: 19 16:28:16 -106.564041 0.886813 BFGS: 20 16:28:16 -106.631919 0.851754 BFGS: 21 16:28:16 -106.695631 0.816965 BFGS: 22 16:28:16 -106.755204 0.782418 BFGS: 23 16:28:16 -106.810688 0.748096 BFGS: 24 16:28:16 -106.862142 0.713992 BFGS: 25 16:28:16 -106.909640 0.680104 BFGS: 26 16:28:16 -106.906919 1.922288 BFGS: 27 16:28:16 -106.941145 0.473857 BFGS: 28 16:28:16 -106.949213 0.185057 BFGS: 29 16:28:16 -106.952773 0.168932 BFGS: 30 16:28:16 -106.953696 0.155141 BFGS: 31 16:28:16 -106.955131 0.106079 BFGS: 32 16:28:16 -106.956775 0.133265 BFGS: 33 16:28:16 -106.960320 0.183843 BFGS: 34 16:28:16 -106.964545 0.175966 BFGS: 35 16:28:16 -106.967447 0.094168 BFGS: 36 16:28:16 -106.968202 0.020674 BFGS: 37 16:28:16 -106.968292 0.016113 BFGS: 38 16:28:16 -106.968326 0.015705 BFGS: 39 16:28:16 -106.968410 0.024514 BFGS: 40 16:28:16 -106.968503 0.023962 BFGS: 41 16:28:16 -106.968566 0.012241 BFGS: 42 16:28:16 -106.968580 0.002467 BFGS: 43 16:28:16 -106.968581 0.000126 BFGS: 44 16:28:16 -106.968581 0.000022 BFGS: 45 16:28:16 -106.968581 0.000002 BFGS: 46 16:28:16 -106.968581 0.000000 BFGS: 47 16:28:16 -106.968581 0.000000 BFGS: 48 16:28:16 -106.968581 0.000000 Minimization converged after 48 steps. Maximum force component: 1.7959126099690112e-09 eV/Angstrom Maximum stress component: 1.5307649955522615e-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 = [[5.00000000e-01 4.74768338e-34 2.08913749e-53] [5.26707631e-17 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 8.35654994e-53] [5.00000000e-01 4.74661752e-34 5.00000000e-01] [5.26707631e-17 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.80404979e-01 8.19595021e-01 7.39967000e-36] [1.80404979e-01 3.60809958e-01 2.95330717e-36] [6.39190042e-01 8.19595021e-01 0.00000000e+00] [8.19595021e-01 1.80404979e-01 0.00000000e+00] [8.19595021e-01 6.39190042e-01 0.00000000e+00] [3.60809958e-01 1.80404979e-01 1.15920041e-36] [3.38241344e-01 6.85730453e-34 2.15955325e-01] [2.89689197e-16 3.38241344e-01 2.15955325e-01] [6.61758656e-01 6.61758656e-01 2.15955325e-01] [3.16024579e-16 6.61758656e-01 7.84044675e-01] [6.61758656e-01 0.00000000e+00 7.84044675e-01] [3.38241344e-01 3.38241344e-01 7.84044675e-01]] cellpar = Cell([[8.431417798996874, 6.91266366944065e-18, 4.4811587754134645e-37], [-4.215708899498437, 7.301822003851558, 1.86716548097787e-37], [1.4496726708449956e-37, 1.5565484596254284e-36, 3.9980086401633184]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.37463855e-11 3.10304901e-11 2.62822726e-31] [-4.62612740e-27 -6.20609803e-11 2.62822726e-31] [ 5.37463855e-11 3.10304901e-11 4.60219609e-48] [ 5.37463855e-11 -3.10304901e-11 -7.88468179e-31] [-1.83622113e-27 6.20609803e-11 -5.25645452e-31] [-5.37463855e-11 -3.10304901e-11 -4.60219609e-48] [-1.79591261e-09 -1.47241427e-27 -1.22073408e-09] [ 8.97956305e-10 -1.55530594e-09 -1.22073408e-09] [ 8.97956305e-10 1.55530594e-09 -1.22073408e-09] [-8.97956305e-10 1.55530594e-09 1.22073408e-09] [ 1.79591261e-09 1.47337429e-27 1.22073408e-09] [-8.97956305e-10 -1.55530594e-09 1.22073408e-09]] stress = [ 2.36935347e-11 2.36935347e-11 1.53076500e-10 -4.50374935e-33 7.80072271e-33 -1.07025667e-26] energy per atom = -5.942698964308411 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0