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 09:20:23 -381.433033 3.193763 BFGS: 1 09:20:23 -383.541150 1.534901 BFGS: 2 09:20:23 -384.139621 0.847476 BFGS: 3 09:20:23 -384.189365 0.768575 BFGS: 4 09:20:23 -384.267680 0.714345 BFGS: 5 09:20:24 -384.335171 0.703077 BFGS: 6 09:20:24 -384.389911 0.709081 BFGS: 7 09:20:24 -384.441182 0.710816 BFGS: 8 09:20:24 -384.491292 0.704524 BFGS: 9 09:20:24 -384.540393 0.691405 BFGS: 10 09:20:24 -384.588977 0.673450 BFGS: 11 09:20:24 -384.637122 0.651697 BFGS: 12 09:20:24 -384.684839 0.628031 BFGS: 13 09:20:24 -384.731770 0.602899 BFGS: 14 09:20:25 -384.777567 0.576678 BFGS: 15 09:20:25 -384.821879 0.549662 BFGS: 16 09:20:25 -384.864359 0.522078 BFGS: 17 09:20:25 -384.904679 0.494104 BFGS: 18 09:20:25 -384.942539 0.465883 BFGS: 19 09:20:25 -384.977689 0.438112 BFGS: 20 09:20:25 -385.009904 0.411247 BFGS: 21 09:20:25 -385.039022 0.385185 BFGS: 22 09:20:25 -385.064951 0.359318 BFGS: 23 09:20:26 -385.087664 0.333691 BFGS: 24 09:20:26 -385.107167 0.308361 BFGS: 25 09:20:26 -385.123471 0.283090 BFGS: 26 09:20:26 -385.136607 0.258008 BFGS: 27 09:20:26 -385.146720 0.233245 BFGS: 28 09:20:26 -385.154009 0.208863 BFGS: 29 09:20:26 -385.158801 0.185220 BFGS: 30 09:20:26 -385.161759 0.163004 BFGS: 31 09:20:26 -385.163918 0.159022 BFGS: 32 09:20:26 -385.167696 0.168411 BFGS: 33 09:20:26 -385.173018 0.171975 BFGS: 34 09:20:26 -385.179877 0.170424 BFGS: 35 09:20:27 -385.188035 0.164424 BFGS: 36 09:20:27 -385.197167 0.154479 BFGS: 37 09:20:27 -385.206882 0.140997 BFGS: 38 09:20:27 -385.216736 0.124338 BFGS: 39 09:20:27 -385.226244 0.104822 BFGS: 40 09:20:27 -385.234904 0.082711 BFGS: 41 09:20:27 -385.242201 0.066987 BFGS: 42 09:20:27 -385.247596 0.051022 BFGS: 43 09:20:27 -385.250422 0.027740 BFGS: 44 09:20:27 -385.250791 0.017679 BFGS: 45 09:20:27 -385.251119 0.009356 BFGS: 46 09:20:27 -385.251227 0.004509 BFGS: 47 09:20:27 -385.251247 0.002242 BFGS: 48 09:20:28 -385.251251 0.001160 BFGS: 49 09:20:28 -385.251253 0.000378 BFGS: 50 09:20:28 -385.251253 0.000125 BFGS: 51 09:20:28 -385.251253 0.000063 BFGS: 52 09:20:28 -385.251253 0.000047 BFGS: 53 09:20:28 -385.251253 0.000028 BFGS: 54 09:20:28 -385.251253 0.000015 BFGS: 55 09:20:28 -385.251253 0.000009 BFGS: 56 09:20:28 -385.251253 0.000004 BFGS: 57 09:20:28 -385.251253 0.000001 BFGS: 58 09:20:29 -385.251253 0.000000 BFGS: 59 09:20:29 -385.251253 0.000000 BFGS: 60 09:20:29 -385.251253 0.000000 Minimization converged after 60 steps. Maximum force component: 2.58576977396038e-09 eV/Angstrom Maximum stress component: 4.010179305025118e-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] [1.00000000e+00 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 1.71624859e-30 0.00000000e+00] [1.00000000e+00 5.00000000e-01 6.31012149e-33] [5.00000000e-01 5.00000000e-01 6.03576838e-33] [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([[8.491992269894505, -2.116964347077045e-13, 2.4463253795172888e-17], [-4.245996134947071, 7.354281034469831, 4.22517405660764e-17], [3.1258925750561984e-17, 9.787490014050476e-16, 11.231831594428241]]) forces = [[ 1.24675847e-29 -4.18997568e-30 5.90690189e-30] [-2.54310984e-43 -1.03137863e-29 1.57517384e-29] [-1.19093346e-29 5.15689315e-30 -2.70733003e-29] [-5.11729221e-31 4.27055214e-30 -5.90690189e-30] [-1.78640019e-29 4.43958160e-43 -1.57517384e-29] [-5.95466730e-30 5.15689315e-30 2.55965749e-29] [ 1.48866682e-29 -5.15689315e-30 7.87586919e-30] [-5.95466730e-30 1.49816209e-43 1.57517384e-29] [-5.95466730e-30 1.03137863e-29 -2.75655422e-29] [-6.11749023e-29 1.53095265e-30 4.92241824e-31] [ 2.38186692e-29 -2.06275726e-29 -7.87586919e-30] [ 3.42393370e-29 -9.54025233e-29 -5.90690189e-30] [ 5.50806725e-29 9.02456301e-30 -7.38362737e-31] [-3.57280038e-29 2.06275726e-29 4.98938374e-47] [-5.06146720e-29 1.28922329e-28 -3.93793460e-30] [-7.14560076e-29 1.78132311e-42 -2.05846448e-46] [ 1.19093346e-29 -2.97573492e-43 -7.87586919e-30] [ 5.95466730e-29 -1.03137863e-28 -5.90690189e-30] [-8.42466223e-10 1.29424394e-09 1.18382054e-09] [-6.99615017e-10 -1.37671912e-09 1.18382054e-09] [ 1.54208124e-09 8.24751819e-11 1.18382054e-09] [-8.42466223e-10 1.29424394e-09 1.18382054e-09] [-6.99615017e-10 -1.37671912e-09 1.18382054e-09] [ 1.54208124e-09 8.24751819e-11 1.18382054e-09] [-8.42466223e-10 1.29424394e-09 1.18382054e-09] [-6.99615017e-10 -1.37671912e-09 1.18382054e-09] [ 1.54208124e-09 8.24751819e-11 1.18382054e-09] [ 8.42466223e-10 -1.29424394e-09 -1.18382054e-09] [ 6.99615017e-10 1.37671912e-09 -1.18382054e-09] [-1.54208124e-09 -8.24751819e-11 -1.18382054e-09] [ 8.42466223e-10 -1.29424394e-09 -1.18382054e-09] [ 6.99615017e-10 1.37671912e-09 -1.18382054e-09] [-1.54208124e-09 -8.24751819e-11 -1.18382054e-09] [ 8.42466223e-10 -1.29424394e-09 -1.18382054e-09] [ 6.99615017e-10 1.37671912e-09 -1.18382054e-09] [-1.54208124e-09 -8.24751819e-11 -1.18382054e-09] [ 2.58576977e-09 1.64476606e-10 -1.39496044e-10] [-1.43532581e-09 2.15710401e-09 -1.39496044e-10] [-1.15044397e-09 -2.32158062e-09 -1.39496044e-10] [ 2.58576977e-09 1.64476606e-10 -1.39496044e-10] [-1.43532581e-09 2.15710401e-09 -1.39496044e-10] [-1.15044397e-09 -2.32158062e-09 -1.39496044e-10] [ 2.58576977e-09 1.64476606e-10 -1.39496044e-10] [-1.43532581e-09 2.15710401e-09 -1.39496044e-10] [-1.15044397e-09 -2.32158062e-09 -1.39496044e-10] [-2.58576977e-09 -1.64476606e-10 1.39496044e-10] [ 1.43532581e-09 -2.15710401e-09 1.39496044e-10] [ 1.15044397e-09 2.32158062e-09 1.39496044e-10] [-2.58576977e-09 -1.64476606e-10 1.39496044e-10] [ 1.43532581e-09 -2.15710401e-09 1.39496044e-10] [ 1.15044397e-09 2.32158062e-09 1.39496044e-10] [-2.58576977e-09 -1.64476606e-10 1.39496044e-10] [ 1.43532581e-09 -2.15710401e-09 1.39496044e-10] [ 1.15044397e-09 2.32158062e-09 1.39496044e-10]] stress = [-4.01017931e-11 -4.01017931e-11 -1.82855440e-11 -7.77057221e-28 -1.36235447e-27 -2.88195422e-26] energy per atom = -7.134282471508676 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0