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 14:45:42 -120.345121 0.547339 BFGS: 1 14:45:42 -120.372727 0.383425 BFGS: 2 14:45:42 -120.410606 0.339725 BFGS: 3 14:45:42 -120.420339 0.349070 BFGS: 4 14:45:42 -120.434580 0.331117 BFGS: 5 14:45:42 -120.455256 0.282022 BFGS: 6 14:45:42 -120.476759 0.319709 BFGS: 7 14:45:42 -120.495219 0.253022 BFGS: 8 14:45:42 -120.507088 0.202554 BFGS: 9 14:45:42 -120.516897 0.239350 BFGS: 10 14:45:42 -120.526522 0.189227 BFGS: 11 14:45:42 -120.535969 0.184103 BFGS: 12 14:45:42 -120.542285 0.147116 BFGS: 13 14:45:42 -120.545965 0.115664 BFGS: 14 14:45:42 -120.549189 0.125598 BFGS: 15 14:45:42 -120.552803 0.102611 BFGS: 16 14:45:42 -120.555620 0.079976 BFGS: 17 14:45:42 -120.557103 0.057523 BFGS: 18 14:45:42 -120.558008 0.052156 BFGS: 19 14:45:42 -120.558861 0.052758 BFGS: 20 14:45:42 -120.559624 0.050752 BFGS: 21 14:45:43 -120.560041 0.037652 BFGS: 22 14:45:43 -120.560209 0.034238 BFGS: 23 14:45:43 -120.560326 0.030816 BFGS: 24 14:45:43 -120.560486 0.026133 BFGS: 25 14:45:43 -120.560646 0.024739 BFGS: 26 14:45:43 -120.560769 0.019539 BFGS: 27 14:45:43 -120.560881 0.019962 BFGS: 28 14:45:43 -120.561028 0.023193 BFGS: 29 14:45:43 -120.561230 0.024784 BFGS: 30 14:45:43 -120.561411 0.020140 BFGS: 31 14:45:43 -120.561513 0.014411 BFGS: 32 14:45:43 -120.561575 0.013941 BFGS: 33 14:45:43 -120.561651 0.016673 BFGS: 34 14:45:43 -120.561754 0.019072 BFGS: 35 14:45:43 -120.561851 0.016244 BFGS: 36 14:45:43 -120.561916 0.013302 BFGS: 37 14:45:43 -120.561970 0.015904 BFGS: 38 14:45:43 -120.562062 0.024252 BFGS: 39 14:45:43 -120.562234 0.035052 BFGS: 40 14:45:43 -120.562480 0.037113 BFGS: 41 14:45:43 -120.562678 0.022994 BFGS: 42 14:45:43 -120.562743 0.005909 BFGS: 43 14:45:43 -120.562749 0.000990 BFGS: 44 14:45:43 -120.562749 0.000749 BFGS: 45 14:45:43 -120.562749 0.000720 BFGS: 46 14:45:43 -120.562749 0.000713 BFGS: 47 14:45:43 -120.562749 0.000691 BFGS: 48 14:45:43 -120.562749 0.000691 BFGS: 49 14:45:43 -120.562750 0.000699 BFGS: 50 14:45:43 -120.562750 0.000940 BFGS: 51 14:45:43 -120.562751 0.001056 BFGS: 52 14:45:43 -120.562751 0.000725 BFGS: 53 14:45:43 -120.562752 0.000227 BFGS: 54 14:45:43 -120.562752 0.000069 BFGS: 55 14:45:43 -120.562752 0.000071 BFGS: 56 14:45:43 -120.562752 0.000070 BFGS: 57 14:45:43 -120.562752 0.000067 BFGS: 58 14:45:43 -120.562752 0.000059 BFGS: 59 14:45:43 -120.562752 0.000043 BFGS: 60 14:45:43 -120.562752 0.000039 BFGS: 61 14:45:43 -120.562752 0.000027 BFGS: 62 14:45:43 -120.562752 0.000008 BFGS: 63 14:45:43 -120.562752 0.000001 BFGS: 64 14:45:43 -120.562752 0.000000 BFGS: 65 14:45:43 -120.562752 0.000000 BFGS: 66 14:45:43 -120.562752 0.000000 BFGS: 67 14:45:43 -120.562752 0.000000 Minimization converged after 67 steps. Maximum force component: 3.5219911518474824e-09 eV/Angstrom Maximum stress component: 8.368057490483077e-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 1.58792324e-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([[8.802228656597695, -1.1673094741394514e-18, -0.03329281934797455], [-6.6896453782153595e-19, 5.08200543443721, -3.2963260990472047e-18], [0.02090754259210459, -3.6081754477169695e-18, 5.5277074944370295]]) forces = [[-3.59849192e-10 -4.45330710e-10 6.19808441e-10] [ 3.59849192e-10 -4.45330710e-10 -6.19808441e-10] [-3.59849192e-10 -4.45330710e-10 6.19808441e-10] [ 3.59849192e-10 -4.45330710e-10 -6.19808441e-10] [ 3.18312468e-11 1.60452138e-10 4.48257750e-10] [-3.18312468e-11 1.60452138e-10 -4.48257750e-10] [ 3.18312468e-11 1.60452138e-10 4.48257750e-10] [-3.18312468e-11 1.60452138e-10 -4.48257750e-10] [ 3.52199115e-09 1.69429290e-10 2.23438377e-09] [-3.52199115e-09 1.69429290e-10 -2.23438377e-09] [ 3.52199115e-09 1.69429290e-10 2.23438377e-09] [-3.52199115e-09 1.69429290e-10 -2.23438377e-09] [ 7.20991989e-29 -5.47724879e-10 3.55269163e-28] [ 7.20991989e-29 -5.47724879e-10 3.55269163e-28] [-1.40484234e-09 3.89312194e-10 1.30332066e-09] [ 1.40484234e-09 3.89312194e-10 -1.30332066e-09] [-1.40484234e-09 3.89312194e-10 1.30332066e-09] [ 1.40484234e-09 3.89312194e-10 -1.30332066e-09]] stress = [-3.30048118e-11 -8.36805749e-11 -2.12051029e-11 -5.12147967e-27 -5.13772778e-15 -1.91367085e-30] energy per atom = -6.697930649329656 =============================================== 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.