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 20:48:42 -103.638399 3.0688 BFGS: 1 20:48:42 -104.318322 2.0160 BFGS: 2 20:48:42 -104.816000 1.3578 BFGS: 3 20:48:42 -105.074497 1.4694 BFGS: 4 20:48:42 -105.174335 1.4756 BFGS: 5 20:48:42 -105.273266 1.4437 BFGS: 6 20:48:42 -105.373324 1.4011 BFGS: 7 20:48:42 -105.474914 1.3562 BFGS: 8 20:48:43 -105.577166 1.3116 BFGS: 9 20:48:43 -105.679238 1.2681 BFGS: 10 20:48:43 -105.780381 1.2259 BFGS: 11 20:48:43 -105.879923 1.1848 BFGS: 12 20:48:43 -105.977265 1.1449 BFGS: 13 20:48:43 -106.071888 1.1061 BFGS: 14 20:48:43 -106.163358 1.0680 BFGS: 15 20:48:43 -106.251329 1.0307 BFGS: 16 20:48:43 -106.335539 0.9941 BFGS: 17 20:48:43 -106.415802 0.9579 BFGS: 18 20:48:43 -106.491992 0.9222 BFGS: 19 20:48:43 -106.564041 0.8868 BFGS: 20 20:48:43 -106.631919 0.8518 BFGS: 21 20:48:43 -106.695631 0.8170 BFGS: 22 20:48:43 -106.755204 0.7824 BFGS: 23 20:48:43 -106.810688 0.7481 BFGS: 24 20:48:43 -106.862142 0.7140 BFGS: 25 20:48:43 -106.909640 0.6801 BFGS: 26 20:48:43 -106.906919 1.9223 BFGS: 27 20:48:43 -106.941145 0.4739 BFGS: 28 20:48:43 -106.949213 0.1851 BFGS: 29 20:48:43 -106.952773 0.1689 BFGS: 30 20:48:43 -106.953696 0.1551 BFGS: 31 20:48:43 -106.955131 0.1061 BFGS: 32 20:48:43 -106.956775 0.1333 BFGS: 33 20:48:43 -106.960320 0.1838 BFGS: 34 20:48:43 -106.964545 0.1760 BFGS: 35 20:48:43 -106.967447 0.0942 BFGS: 36 20:48:43 -106.968202 0.0207 BFGS: 37 20:48:43 -106.968292 0.0161 BFGS: 38 20:48:43 -106.968326 0.0157 BFGS: 39 20:48:43 -106.968410 0.0245 BFGS: 40 20:48:43 -106.968503 0.0240 BFGS: 41 20:48:43 -106.968566 0.0122 BFGS: 42 20:48:43 -106.968580 0.0025 BFGS: 43 20:48:43 -106.968581 0.0001 BFGS: 44 20:48:43 -106.968581 0.0000 BFGS: 45 20:48:43 -106.968581 0.0000 BFGS: 46 20:48:43 -106.968581 0.0000 BFGS: 47 20:48:43 -106.968581 0.0000 BFGS: 48 20:48:43 -106.968581 0.0000 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