element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC18_5_3c_ac Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['8.582', '0.58252156', '0.63768352', '89.569', '0.47191332', '0.57014089', '0.15869749', '0.21755676', '0.36308617', '0.78328976', '0.11419915', '0.20577736', '0.051991382', '0.46025743', '0.26680352', '0.26211387', '0.66648872'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42985911 0.15869749 0.78244324] [0.63691383 0.78328976 0.88580085] [0.79422264 0.05199138 0.53974257] [0. 0.47191332 0. ] [0.73319648 0.26211387 0.33351128]] spacegroup = 5 cell = [[8.582, 0, 0], [0, 4.9992, 0], [0.041166528761494, 0, 5.4724451643584]] ========================================= Step Time Energy fmax BFGS: 0 23:53:52 -120.345121 0.5473 BFGS: 1 23:53:52 -120.372727 0.3834 BFGS: 2 23:53:52 -120.410606 0.3397 BFGS: 3 23:53:52 -120.420339 0.3491 BFGS: 4 23:53:52 -120.434580 0.3311 BFGS: 5 23:53:52 -120.455256 0.2820 BFGS: 6 23:53:52 -120.476759 0.3197 BFGS: 7 23:53:52 -120.495219 0.2530 BFGS: 8 23:53:52 -120.507088 0.2026 BFGS: 9 23:53:52 -120.516897 0.2394 BFGS: 10 23:53:52 -120.526522 0.1892 BFGS: 11 23:53:52 -120.535969 0.1841 BFGS: 12 23:53:52 -120.542285 0.1471 BFGS: 13 23:53:52 -120.545965 0.1157 BFGS: 14 23:53:52 -120.549189 0.1256 BFGS: 15 23:53:52 -120.552803 0.1026 BFGS: 16 23:53:52 -120.555620 0.0800 BFGS: 17 23:53:52 -120.557103 0.0575 BFGS: 18 23:53:52 -120.558008 0.0522 BFGS: 19 23:53:52 -120.558861 0.0528 BFGS: 20 23:53:52 -120.559624 0.0508 BFGS: 21 23:53:52 -120.560041 0.0377 BFGS: 22 23:53:52 -120.560209 0.0342 BFGS: 23 23:53:52 -120.560326 0.0308 BFGS: 24 23:53:52 -120.560486 0.0261 BFGS: 25 23:53:52 -120.560646 0.0247 BFGS: 26 23:53:52 -120.560769 0.0195 BFGS: 27 23:53:52 -120.560881 0.0200 BFGS: 28 23:53:52 -120.561028 0.0232 BFGS: 29 23:53:52 -120.561230 0.0248 BFGS: 30 23:53:52 -120.561411 0.0201 BFGS: 31 23:53:52 -120.561513 0.0144 BFGS: 32 23:53:52 -120.561575 0.0139 BFGS: 33 23:53:52 -120.561651 0.0167 BFGS: 34 23:53:52 -120.561754 0.0191 BFGS: 35 23:53:52 -120.561851 0.0162 BFGS: 36 23:53:52 -120.561916 0.0133 BFGS: 37 23:53:52 -120.561970 0.0159 BFGS: 38 23:53:52 -120.562062 0.0243 BFGS: 39 23:53:52 -120.562234 0.0351 BFGS: 40 23:53:52 -120.562480 0.0371 BFGS: 41 23:53:52 -120.562678 0.0230 BFGS: 42 23:53:52 -120.562743 0.0059 BFGS: 43 23:53:52 -120.562749 0.0010 BFGS: 44 23:53:52 -120.562749 0.0007 BFGS: 45 23:53:52 -120.562749 0.0007 BFGS: 46 23:53:52 -120.562749 0.0007 BFGS: 47 23:53:52 -120.562749 0.0007 BFGS: 48 23:53:52 -120.562749 0.0007 BFGS: 49 23:53:52 -120.562750 0.0007 BFGS: 50 23:53:52 -120.562750 0.0009 BFGS: 51 23:53:52 -120.562751 0.0011 BFGS: 52 23:53:52 -120.562751 0.0007 BFGS: 53 23:53:52 -120.562752 0.0002 BFGS: 54 23:53:52 -120.562752 0.0001 BFGS: 55 23:53:52 -120.562752 0.0001 BFGS: 56 23:53:52 -120.562752 0.0001 BFGS: 57 23:53:52 -120.562752 0.0001 BFGS: 58 23:53:52 -120.562752 0.0001 BFGS: 59 23:53:52 -120.562752 0.0000 BFGS: 60 23:53:52 -120.562752 0.0000 BFGS: 61 23:53:52 -120.562752 0.0000 BFGS: 62 23:53:52 -120.562752 0.0000 BFGS: 63 23:53:52 -120.562752 0.0000 BFGS: 64 23:53:52 -120.562752 0.0000 BFGS: 65 23:53:52 -120.562752 0.0000 BFGS: 66 23:53:52 -120.562752 0.0000 BFGS: 67 23:53:52 -120.562752 0.0000 Minimization converged after 67 steps. Maximum force component: 3.5219884586892855e-09 eV/Angstrom Maximum stress component: 8.368071004911659e-11 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 = [[4.19374684e-01 1.60198772e-01 7.95053067e-01] [5.80625316e-01 1.60198772e-01 2.04946933e-01] [9.19374684e-01 6.60198772e-01 7.95053067e-01] [8.06253160e-02 6.60198772e-01 2.04946933e-01] [6.28704529e-01 7.88188309e-01 8.71613600e-01] [3.71295471e-01 7.88188309e-01 1.28386400e-01] [1.28704529e-01 2.88188309e-01 8.71613600e-01] [8.71295471e-01 2.88188309e-01 1.28386400e-01] [7.90670154e-01 4.63123606e-02 5.38280266e-01] [2.09329846e-01 4.63123606e-02 4.61719734e-01] [2.90670154e-01 5.46312361e-01 5.38280266e-01] [7.09329846e-01 5.46312361e-01 4.61719734e-01] [2.06207820e-16 4.74193540e-01 1.62300104e-16] [5.00000000e-01 9.74193540e-01 1.63185788e-16] [7.37980197e-01 2.60252950e-01 3.33333333e-01] [2.62019803e-01 2.60252950e-01 6.66666667e-01] [2.37980197e-01 7.60252950e-01 3.33333333e-01] [7.62019803e-01 7.60252950e-01 6.66666667e-01]] cellpar = Cell([[8.802228656597698, -4.744897801356654e-19, -0.033292819347970674], [-2.5761896612074284e-19, 5.082005434437209, -4.033865853677389e-18], [0.020907542592106507, -4.434568437344043e-18, 5.527707494437028]]) forces = [[-3.59833115e-10 -4.45326317e-10 6.19803552e-10] [ 3.59833115e-10 -4.45326317e-10 -6.19803552e-10] [-3.59833115e-10 -4.45326317e-10 6.19803552e-10] [ 3.59833115e-10 -4.45326317e-10 -6.19803552e-10] [ 3.18087076e-11 1.60465606e-10 4.48268520e-10] [-3.18087076e-11 1.60465606e-10 -4.48268520e-10] [ 3.18087076e-11 1.60465606e-10 4.48268520e-10] [-3.18087076e-11 1.60465606e-10 -4.48268520e-10] [ 3.52198846e-09 1.69440871e-10 2.23437582e-09] [-3.52198846e-09 1.69440871e-10 -2.23437582e-09] [ 3.52198846e-09 1.69440871e-10 2.23437582e-09] [-3.52198846e-09 1.69440871e-10 -2.23437582e-09] [ 2.77673683e-29 -5.47762141e-10 4.34788791e-28] [ 2.77673683e-29 -5.47762141e-10 4.34788791e-28] [-1.40482745e-09 3.89301036e-10 1.30334874e-09] [ 1.40482745e-09 3.89301036e-10 -1.30334874e-09] [-1.40482745e-09 3.89301036e-10 1.30334874e-09] [ 1.40482745e-09 3.89301036e-10 -1.30334874e-09]] stress = [-3.30053919e-11 -8.36807100e-11 -2.12055375e-11 -5.12158517e-27 -5.26299441e-15 -1.53024788e-30] energy per atom = -6.697930649329655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC18_5_3c_ac, while relaxed is A2B_hP9_154_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.