element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP36_60_3d_cd Parameter names: ['a', 'b/a', 'c/a', '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: ['8.8081', '1.2141438', '0.55606771', '0.72451015', '0.80771218', '0.040369478', '0.12906703', '0.60498374', '0.30737472', '0.045011411', '0.89406112', '0.36137916', '0.95104446', '0.22077286', '0.084386976', '0.05596462'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80771218 0.04036948 0.12906703] [0.60498374 0.30737472 0.04501141] [0.89406112 0.36137916 0.95104446] [0. 0.72451015 0.25 ] [0.22077286 0.08438698 0.05596462]] spacegroup = 60 cell = [[8.8081, 0, 0], [0, 10.6943, 0], [0, 0, 4.8979]] ========================================= Step Time Energy fmax BFGS: 0 15:47:25 -327.679321 1.3242 BFGS: 1 15:47:26 -328.048128 0.8621 BFGS: 2 15:47:26 -328.266665 0.5750 BFGS: 3 15:47:26 -328.289287 0.5333 BFGS: 4 15:47:27 -328.332636 0.4557 BFGS: 5 15:47:27 -328.366689 0.4077 BFGS: 6 15:47:27 -328.410918 0.3604 BFGS: 7 15:47:27 -328.453577 0.3161 BFGS: 8 15:47:27 -328.493878 0.2836 BFGS: 9 15:47:27 -328.531296 0.3077 BFGS: 10 15:47:28 -328.566265 0.3141 BFGS: 11 15:47:28 -328.599251 0.3041 BFGS: 12 15:47:28 -328.630577 0.2816 BFGS: 13 15:47:28 -328.660424 0.2478 BFGS: 14 15:47:28 -328.688960 0.2041 BFGS: 15 15:47:28 -328.716033 0.1977 BFGS: 16 15:47:29 -328.741280 0.2011 BFGS: 17 15:47:29 -328.764566 0.1954 BFGS: 18 15:47:29 -328.785915 0.1797 BFGS: 19 15:47:29 -328.803960 0.1978 BFGS: 20 15:47:29 -328.815142 0.1834 BFGS: 21 15:47:29 -328.829447 0.1225 BFGS: 22 15:47:29 -328.835904 0.1260 BFGS: 23 15:47:29 -328.843422 0.1211 BFGS: 24 15:47:29 -328.854421 0.1652 BFGS: 25 15:47:29 -328.871337 0.2238 BFGS: 26 15:47:29 -328.886567 0.2273 BFGS: 27 15:47:30 -328.901481 0.1946 BFGS: 28 15:47:30 -328.915611 0.1370 BFGS: 29 15:47:30 -328.924384 0.1244 BFGS: 30 15:47:30 -328.926947 0.1132 BFGS: 31 15:47:31 -328.928983 0.1186 BFGS: 32 15:47:31 -328.930007 0.1213 BFGS: 33 15:47:31 -328.931606 0.1204 BFGS: 34 15:47:31 -328.933703 0.1151 BFGS: 35 15:47:32 -328.936866 0.1081 BFGS: 36 15:47:33 -328.940384 0.1157 BFGS: 37 15:47:33 -328.944334 0.1186 BFGS: 38 15:47:33 -328.948730 0.1225 BFGS: 39 15:47:33 -328.953579 0.1262 BFGS: 40 15:47:34 -328.958587 0.1260 BFGS: 41 15:47:34 -328.963758 0.1226 BFGS: 42 15:47:34 -328.969031 0.1173 BFGS: 43 15:47:35 -328.974322 0.1106 BFGS: 44 15:47:35 -328.979427 0.1026 BFGS: 45 15:47:35 -328.984306 0.0931 BFGS: 46 15:47:36 -328.988833 0.0832 BFGS: 47 15:47:36 -328.992946 0.0730 BFGS: 48 15:47:36 -328.996563 0.0629 BFGS: 49 15:47:36 -328.999686 0.0527 BFGS: 50 15:47:37 -329.002294 0.0424 BFGS: 51 15:47:38 -329.004359 0.0317 BFGS: 52 15:47:38 -329.005836 0.0208 BFGS: 53 15:47:38 -329.006682 0.0172 BFGS: 54 15:47:38 -329.006859 0.0140 BFGS: 55 15:47:39 -329.006880 0.0137 BFGS: 56 15:47:40 -329.006943 0.0116 BFGS: 57 15:47:40 -329.006962 0.0111 BFGS: 58 15:47:40 -329.007008 0.0089 BFGS: 59 15:47:41 -329.007071 0.0087 BFGS: 60 15:47:41 -329.007165 0.0079 BFGS: 61 15:47:41 -329.007230 0.0048 BFGS: 62 15:47:41 -329.007253 0.0040 BFGS: 63 15:47:42 -329.007258 0.0048 BFGS: 64 15:47:43 -329.007261 0.0053 BFGS: 65 15:47:43 -329.007267 0.0061 BFGS: 66 15:47:43 -329.007277 0.0066 BFGS: 67 15:47:43 -329.007293 0.0067 BFGS: 68 15:47:44 -329.007317 0.0057 BFGS: 69 15:47:45 -329.007347 0.0053 BFGS: 70 15:47:45 -329.007372 0.0045 BFGS: 71 15:47:45 -329.007383 0.0027 BFGS: 72 15:47:46 -329.007386 0.0012 BFGS: 73 15:47:47 -329.007386 0.0004 BFGS: 74 15:47:47 -329.007387 0.0001 BFGS: 75 15:47:47 -329.007387 0.0001 BFGS: 76 15:47:48 -329.007387 0.0000 BFGS: 77 15:47:48 -329.007387 0.0000 BFGS: 78 15:47:49 -329.007387 0.0000 BFGS: 79 15:47:49 -329.007387 0.0000 BFGS: 80 15:47:49 -329.007387 0.0000 BFGS: 81 15:47:50 -329.007387 0.0000 Minimization converged after 81 steps. Maximum force component: 4.920859495490677e-09 eV/Angstrom Maximum stress component: 9.167819431990035e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.33270360e-01 4.20370753e-02 1.27802291e-01] [6.66729640e-01 4.57962925e-01 6.27802291e-01] [1.66729640e-01 4.20370753e-02 3.72197709e-01] [3.33270360e-01 4.57962925e-01 8.72197709e-01] [1.66729640e-01 9.57962925e-01 8.72197709e-01] [3.33270360e-01 5.42037075e-01 3.72197709e-01] [8.33270360e-01 9.57962925e-01 6.27802291e-01] [6.66729640e-01 5.42037075e-01 1.27802291e-01] [6.08404764e-01 2.91492368e-01 4.82629525e-02] [8.91595236e-01 2.08507632e-01 5.48262952e-01] [3.91595236e-01 2.91492368e-01 4.51737048e-01] [1.08404764e-01 2.08507632e-01 9.51737048e-01] [3.91595236e-01 7.08507632e-01 9.51737048e-01] [1.08404764e-01 7.91492368e-01 4.51737048e-01] [6.08404764e-01 7.08507632e-01 5.48262952e-01] [8.91595236e-01 7.91492368e-01 4.82629525e-02] [8.86223917e-01 3.81670107e-01 9.41061113e-01] [6.13776083e-01 1.18329893e-01 4.41061113e-01] [1.13776083e-01 3.81670107e-01 5.58938887e-01] [3.86223917e-01 1.18329893e-01 5.89388865e-02] [1.13776083e-01 6.18329893e-01 5.89388865e-02] [3.86223917e-01 8.81670107e-01 5.58938887e-01] [8.86223917e-01 6.18329893e-01 4.41061113e-01] [6.13776083e-01 8.81670107e-01 9.41061113e-01] [4.83467960e-33 7.04987732e-01 2.50000000e-01] [5.00000000e-01 7.95012268e-01 7.50000000e-01] [0.00000000e+00 2.95012268e-01 7.50000000e-01] [5.00000000e-01 2.04987732e-01 2.50000000e-01] [2.04073923e-01 8.34635355e-02 6.15245371e-02] [2.95926077e-01 4.16536465e-01 5.61524537e-01] [7.95926077e-01 8.34635355e-02 4.38475463e-01] [7.04073923e-01 4.16536465e-01 9.38475463e-01] [7.95926077e-01 9.16536465e-01 9.38475463e-01] [7.04073923e-01 5.83463535e-01 4.38475463e-01] [2.04073923e-01 9.16536465e-01 5.61524537e-01] [2.95926077e-01 5.83463535e-01 6.15245371e-02]] cellpar = Cell([[8.608735464029737, 3.3817194692280486e-36, 0.0], [1.272795361714722e-35, 10.120137096079583, 0.0], [0.0, 0.0, 4.860172615933226]]) forces = [[-2.81997849e-10 4.71196749e-10 -2.21131544e-10] [ 2.81997849e-10 -4.71196749e-10 -2.21131544e-10] [ 2.81997849e-10 4.71196749e-10 2.21131544e-10] [-2.81997849e-10 -4.71196749e-10 2.21131544e-10] [ 2.81997849e-10 -4.71196749e-10 2.21131544e-10] [-2.81997849e-10 4.71196749e-10 2.21131544e-10] [-2.81997849e-10 -4.71196749e-10 -2.21131544e-10] [ 2.81997849e-10 4.71196749e-10 -2.21131544e-10] [ 7.99376328e-10 -1.13424398e-09 -1.39701625e-09] [-7.99376328e-10 1.13424398e-09 -1.39701625e-09] [-7.99376328e-10 -1.13424398e-09 1.39701625e-09] [ 7.99376328e-10 1.13424398e-09 1.39701625e-09] [-7.99376328e-10 1.13424398e-09 1.39701625e-09] [ 7.99376328e-10 -1.13424398e-09 1.39701625e-09] [ 7.99376328e-10 1.13424398e-09 -1.39701625e-09] [-7.99376328e-10 -1.13424398e-09 -1.39701625e-09] [-1.15555565e-09 -8.87964904e-10 4.01666285e-10] [ 1.15555565e-09 8.87964904e-10 4.01666285e-10] [ 1.15555565e-09 -8.87964904e-10 -4.01666285e-10] [-1.15555565e-09 8.87964904e-10 -4.01666285e-10] [ 1.15555565e-09 8.87964904e-10 -4.01666285e-10] [-1.15555565e-09 -8.87964904e-10 -4.01666285e-10] [-1.15555565e-09 8.87964904e-10 4.01666285e-10] [ 1.15555565e-09 -8.87964904e-10 4.01666285e-10] [-3.39554743e-30 -6.54366270e-10 0.00000000e+00] [ 8.22987223e-46 6.54366270e-10 0.00000000e+00] [-3.39554743e-30 6.54366270e-10 0.00000000e+00] [-8.22987223e-46 -6.54366270e-10 0.00000000e+00] [-4.21121471e-10 -4.92085950e-09 1.31550707e-10] [ 4.21121471e-10 4.92085950e-09 1.31550707e-10] [ 4.21121471e-10 -4.92085950e-09 -1.31550707e-10] [-4.21121471e-10 4.92085950e-09 -1.31550707e-10] [ 4.21121471e-10 4.92085950e-09 -1.31550707e-10] [-4.21121471e-10 -4.92085950e-09 -1.31550707e-10] [-4.21121471e-10 4.92085950e-09 1.31550707e-10] [ 4.21121471e-10 -4.92085950e-09 1.31550707e-10]] stress = [-6.45354977e-11 -1.97583719e-11 -9.16781943e-11 0.00000000e+00 0.00000000e+00 2.82959772e-34] energy per atom = -9.139094070594194 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0