element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_def_f Parameter names: ['a', 'c/a', '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: ['8.3978133', '1.2901474', '0.74779699', '0.22544201', '0.22770705', '0.75282408', '0.0031744776', '0.38930942'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.8273917 0.17487334 0.40031535] [0.00754009 0.37859485 0.38176933]] spacegroup = 148 cell = [[8.3978, 0, 0], [-4.1989, 7.272708135901, 0], [0, 0, 10.8344]] ========================================= Step Time Energy fmax BFGS: 0 15:40:30 -381.433033 3.193763 BFGS: 1 15:40:31 -383.541150 1.534901 BFGS: 2 15:40:31 -384.139621 0.847476 BFGS: 3 15:40:31 -384.189365 0.768575 BFGS: 4 15:40:31 -384.267680 0.714345 BFGS: 5 15:40:31 -384.335171 0.703077 BFGS: 6 15:40:32 -384.389911 0.709081 BFGS: 7 15:40:32 -384.441182 0.710816 BFGS: 8 15:40:32 -384.491292 0.704524 BFGS: 9 15:40:32 -384.540393 0.691405 BFGS: 10 15:40:32 -384.588977 0.673450 BFGS: 11 15:40:33 -384.637122 0.651697 BFGS: 12 15:40:33 -384.684839 0.628031 BFGS: 13 15:40:33 -384.731770 0.602899 BFGS: 14 15:40:33 -384.777567 0.576678 BFGS: 15 15:40:34 -384.821879 0.549662 BFGS: 16 15:40:34 -384.864359 0.522078 BFGS: 17 15:40:34 -384.904679 0.494104 BFGS: 18 15:40:34 -384.942539 0.465883 BFGS: 19 15:40:35 -384.977689 0.438112 BFGS: 20 15:40:35 -385.009904 0.411247 BFGS: 21 15:40:35 -385.039022 0.385185 BFGS: 22 15:40:35 -385.064951 0.359318 BFGS: 23 15:40:36 -385.087664 0.333691 BFGS: 24 15:40:36 -385.107167 0.308361 BFGS: 25 15:40:36 -385.123471 0.283090 BFGS: 26 15:40:36 -385.136607 0.258008 BFGS: 27 15:40:37 -385.146720 0.233245 BFGS: 28 15:40:37 -385.154009 0.208863 BFGS: 29 15:40:37 -385.158801 0.185220 BFGS: 30 15:40:37 -385.161759 0.163004 BFGS: 31 15:40:38 -385.163918 0.159022 BFGS: 32 15:40:38 -385.167696 0.168411 BFGS: 33 15:40:38 -385.173018 0.171975 BFGS: 34 15:40:38 -385.179877 0.170424 BFGS: 35 15:40:39 -385.188035 0.164424 BFGS: 36 15:40:39 -385.197167 0.154479 BFGS: 37 15:40:39 -385.206882 0.140997 BFGS: 38 15:40:39 -385.216736 0.124338 BFGS: 39 15:40:40 -385.226244 0.104822 BFGS: 40 15:40:40 -385.234904 0.082711 BFGS: 41 15:40:40 -385.242201 0.066987 BFGS: 42 15:40:40 -385.247596 0.051022 BFGS: 43 15:40:40 -385.250422 0.027740 BFGS: 44 15:40:41 -385.250791 0.017679 BFGS: 45 15:40:41 -385.251119 0.009356 BFGS: 46 15:40:41 -385.251227 0.004509 BFGS: 47 15:40:41 -385.251247 0.002242 BFGS: 48 15:40:42 -385.251251 0.001160 BFGS: 49 15:40:42 -385.251253 0.000378 BFGS: 50 15:40:42 -385.251253 0.000125 BFGS: 51 15:40:42 -385.251253 0.000063 BFGS: 52 15:40:42 -385.251253 0.000047 BFGS: 53 15:40:43 -385.251253 0.000028 BFGS: 54 15:40:43 -385.251253 0.000015 BFGS: 55 15:40:43 -385.251253 0.000009 BFGS: 56 15:40:44 -385.251253 0.000004 BFGS: 57 15:40:44 -385.251253 0.000001 BFGS: 58 15:40:44 -385.251253 0.000000 BFGS: 59 15:40:44 -385.251253 0.000000 BFGS: 60 15:40:45 -385.251253 0.000000 Minimization converged after 60 steps. Maximum force component: 2.585738396100192e-09 eV/Angstrom Maximum stress component: 4.0099903124174484e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.00000000e+00 5.00000000e-01] [1.56885167e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 0.00000000e+00 1.59124803e-32] [1.56885167e-16 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.34030813e-01 1.82918043e-01 3.88726201e-01] [8.17081957e-01 6.51112770e-01 3.88726201e-01] [3.48887230e-01 1.65969187e-01 3.88726201e-01] [5.00697480e-01 5.16251376e-01 7.22059535e-01] [4.83748624e-01 9.84446103e-01 7.22059535e-01] [1.55538965e-02 4.99302520e-01 7.22059535e-01] [1.67364146e-01 8.49584710e-01 5.53928679e-02] [1.50415290e-01 3.17779437e-01 5.53928679e-02] [6.82220563e-01 8.32635854e-01 5.53928679e-02] [1.65969187e-01 8.17081957e-01 6.11273799e-01] [1.82918043e-01 3.48887230e-01 6.11273799e-01] [6.51112770e-01 8.34030813e-01 6.11273799e-01] [8.32635854e-01 1.50415290e-01 9.44607132e-01] [8.49584710e-01 6.82220563e-01 9.44607132e-01] [3.17779437e-01 1.67364146e-01 9.44607132e-01] [4.99302520e-01 4.83748624e-01 2.77940465e-01] [5.16251376e-01 1.55538965e-02 2.77940465e-01] [9.84446103e-01 5.00697480e-01 2.77940465e-01] [7.45357601e-03 3.80856630e-01 3.79206320e-01] [6.19143370e-01 6.26596946e-01 3.79206320e-01] [3.73403054e-01 9.92546424e-01 3.79206320e-01] [6.74120243e-01 7.14189964e-01 7.12539653e-01] [2.85810036e-01 9.59930279e-01 7.12539653e-01] [4.00697211e-02 3.25879757e-01 7.12539653e-01] [3.40786909e-01 4.75232971e-02 4.58729867e-02] [9.52476703e-01 2.93263612e-01 4.58729867e-02] [7.06736388e-01 6.59213091e-01 4.58729867e-02] [9.92546424e-01 6.19143370e-01 6.20793680e-01] [3.80856630e-01 3.73403054e-01 6.20793680e-01] [6.26596946e-01 7.45357601e-03 6.20793680e-01] [6.59213091e-01 9.52476703e-01 9.54127013e-01] [4.75232971e-02 7.06736388e-01 9.54127013e-01] [2.93263612e-01 3.40786909e-01 9.54127013e-01] [3.25879757e-01 2.85810036e-01 2.87460347e-01] [7.14189964e-01 4.00697211e-02 2.87460347e-01] [9.59930279e-01 6.74120243e-01 2.87460347e-01]] cellpar = Cell([[8.491992269894554, -5.747388998512109e-14, 2.4463253795160488e-17], [-4.24599613494723, 7.354281034469793, 4.22517405660802e-17], [3.125892575056193e-17, 9.787490014050474e-16, 11.231831594428245]]) forces = [[ 1.09595309e-47 3.43154144e-46 3.93793460e-30] [-1.48866682e-30 9.73215805e-45 -3.93793460e-30] [-2.97733365e-30 1.94643161e-44 -7.87586919e-30] [ 4.27991712e-30 -2.57844658e-30 -6.77278814e-48] [ 2.23300024e-30 -1.28922329e-30 3.93793460e-30] [ 2.97733365e-30 -2.57844658e-30 7.87586919e-30] [ 1.09595309e-47 3.43154144e-46 3.93793460e-30] [-2.97733365e-30 1.98074702e-44 -3.93793460e-30] [-2.19190617e-47 -6.86308287e-46 -7.87586919e-30] [-1.86083353e-30 3.22305822e-30 1.85170813e-47] [-5.95466730e-30 1.03137863e-29 9.84483649e-31] [ 2.41908359e-29 -1.63895400e-43 -1.96896730e-30] [-1.11650012e-30 1.93383493e-30 -6.15302280e-32] [ 2.97733365e-30 -1.03137863e-29 -9.84483649e-31] [-2.45630026e-29 1.28922329e-30 1.96896730e-30] [-1.48866682e-30 2.57844658e-30 1.48136650e-47] [-5.95466730e-30 1.03137863e-29 9.84483649e-31] [ 2.38186692e-29 -1.61376572e-43 -1.96896730e-30] [-8.42465424e-10 1.29423986e-09 1.18374328e-09] [-6.99611887e-10 -1.37671639e-09 1.18374328e-09] [ 1.54207731e-09 8.24765283e-11 1.18374328e-09] [-8.42465424e-10 1.29423986e-09 1.18374328e-09] [-6.99611887e-10 -1.37671639e-09 1.18374328e-09] [ 1.54207731e-09 8.24765283e-11 1.18374328e-09] [-8.42465424e-10 1.29423986e-09 1.18374328e-09] [-6.99611887e-10 -1.37671639e-09 1.18374328e-09] [ 1.54207731e-09 8.24765283e-11 1.18374328e-09] [ 8.42465424e-10 -1.29423986e-09 -1.18374328e-09] [ 6.99611887e-10 1.37671639e-09 -1.18374328e-09] [-1.54207731e-09 -8.24765283e-11 -1.18374328e-09] [ 8.42465424e-10 -1.29423986e-09 -1.18374328e-09] [ 6.99611887e-10 1.37671639e-09 -1.18374328e-09] [-1.54207731e-09 -8.24765283e-11 -1.18374328e-09] [ 8.42465424e-10 -1.29423986e-09 -1.18374328e-09] [ 6.99611887e-10 1.37671639e-09 -1.18374328e-09] [-1.54207731e-09 -8.24765283e-11 -1.18374328e-09] [ 2.58573840e-09 1.64476265e-10 -1.39520555e-10] [-1.43530982e-09 2.15707701e-09 -1.39520555e-10] [-1.15042857e-09 -2.32155327e-09 -1.39520555e-10] [ 2.58573840e-09 1.64476265e-10 -1.39520555e-10] [-1.43530982e-09 2.15707701e-09 -1.39520555e-10] [-1.15042857e-09 -2.32155327e-09 -1.39520555e-10] [ 2.58573840e-09 1.64476265e-10 -1.39520555e-10] [-1.43530982e-09 2.15707701e-09 -1.39520555e-10] [-1.15042857e-09 -2.32155327e-09 -1.39520555e-10] [-2.58573840e-09 -1.64476265e-10 1.39520555e-10] [ 1.43530982e-09 -2.15707701e-09 1.39520555e-10] [ 1.15042857e-09 2.32155327e-09 1.39520555e-10] [-2.58573840e-09 -1.64476265e-10 1.39520555e-10] [ 1.43530982e-09 -2.15707701e-09 1.39520555e-10] [ 1.15042857e-09 2.32155327e-09 1.39520555e-10] [-2.58573840e-09 -1.64476265e-10 1.39520555e-10] [ 1.43530982e-09 -2.15707701e-09 1.39520555e-10] [ 1.15042857e-09 2.32155327e-09 1.39520555e-10]] stress = [-4.00999031e-11 -4.00999031e-11 -1.82827328e-11 -7.76582179e-28 -1.36213312e-27 -9.55877549e-27] energy per atom = -7.134282471508668 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0