element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 17:15:00 -15.344563 1.4680 BFGS: 1 17:15:00 -15.404644 1.3114 BFGS: 2 17:15:00 -15.522200 0.9062 BFGS: 3 17:15:00 -15.600815 0.5988 BFGS: 4 17:15:00 -15.639800 0.7271 BFGS: 5 17:15:00 -15.651596 0.7762 BFGS: 6 17:15:00 -15.676348 0.8387 BFGS: 7 17:15:00 -15.702511 0.8818 BFGS: 8 17:15:00 -15.730474 0.9161 BFGS: 9 17:15:00 -15.759764 0.9459 BFGS: 10 17:15:00 -15.789971 0.9733 BFGS: 11 17:15:00 -15.820757 0.9994 BFGS: 12 17:15:00 -15.851749 1.0251 BFGS: 13 17:15:00 -15.883449 1.0496 BFGS: 14 17:15:00 -15.916245 1.0723 BFGS: 15 17:15:00 -15.950390 1.0928 BFGS: 16 17:15:00 -15.985995 1.1110 BFGS: 17 17:15:00 -16.023051 1.1270 BFGS: 18 17:15:00 -16.061473 1.1410 BFGS: 19 17:15:00 -16.101130 1.1532 BFGS: 20 17:15:00 -16.141881 1.1638 BFGS: 21 17:15:00 -16.183585 1.1730 BFGS: 22 17:15:00 -16.226110 1.1810 BFGS: 23 17:15:00 -16.269339 1.1879 BFGS: 24 17:15:00 -16.313169 1.1938 BFGS: 25 17:15:00 -16.357510 1.1990 BFGS: 26 17:15:00 -16.402283 1.2033 BFGS: 27 17:15:00 -16.447420 1.2070 BFGS: 28 17:15:00 -16.492860 1.2101 BFGS: 29 17:15:00 -16.538550 1.2126 BFGS: 30 17:15:00 -16.584441 1.2145 BFGS: 31 17:15:00 -16.630490 1.2160 BFGS: 32 17:15:00 -16.676657 1.2170 BFGS: 33 17:15:00 -16.722904 1.2176 BFGS: 34 17:15:00 -16.769196 1.2177 BFGS: 35 17:15:00 -16.815498 1.2174 BFGS: 36 17:15:00 -16.861778 1.2167 BFGS: 37 17:15:00 -16.908001 1.2157 BFGS: 38 17:15:00 -16.954136 1.2142 BFGS: 39 17:15:00 -17.000149 1.2123 BFGS: 40 17:15:00 -17.046000 1.2101 BFGS: 41 17:15:00 -17.091588 1.2077 BFGS: 42 17:15:00 -17.136952 1.2048 BFGS: 43 17:15:00 -17.182113 1.2015 BFGS: 44 17:15:00 -17.227080 1.1976 BFGS: 45 17:15:00 -17.271849 1.1929 BFGS: 46 17:15:00 -17.316411 1.1874 BFGS: 47 17:15:00 -17.360751 1.1811 BFGS: 48 17:15:00 -17.404847 1.1739 BFGS: 49 17:15:00 -17.448676 1.1657 BFGS: 50 17:15:00 -17.492211 1.1564 BFGS: 51 17:15:00 -17.535420 1.1462 BFGS: 52 17:15:00 -17.578273 1.1348 BFGS: 53 17:15:00 -17.620734 1.1223 BFGS: 54 17:15:00 -17.662768 1.1087 BFGS: 55 17:15:00 -17.704337 1.0939 BFGS: 56 17:15:00 -17.745401 1.0780 BFGS: 57 17:15:00 -17.785920 1.0608 BFGS: 58 17:15:00 -17.825853 1.0423 BFGS: 59 17:15:00 -17.865155 1.0227 BFGS: 60 17:15:00 -17.903784 1.0018 BFGS: 61 17:15:00 -17.941694 0.9797 BFGS: 62 17:15:00 -17.978840 0.9563 BFGS: 63 17:15:00 -18.015175 0.9317 BFGS: 64 17:15:00 -18.050651 0.9058 BFGS: 65 17:15:00 -18.085220 0.8787 BFGS: 66 17:15:00 -18.118835 0.8504 BFGS: 67 17:15:00 -18.151446 0.8209 BFGS: 68 17:15:01 -18.183004 0.7902 BFGS: 69 17:15:01 -18.213460 0.7584 BFGS: 70 17:15:01 -18.242763 0.7255 BFGS: 71 17:15:01 -18.270865 0.6915 BFGS: 72 17:15:01 -18.297716 0.6565 BFGS: 73 17:15:01 -18.323266 0.6204 BFGS: 74 17:15:01 -18.347467 0.5834 BFGS: 75 17:15:01 -18.370270 0.5454 BFGS: 76 17:15:01 -18.391628 0.5065 BFGS: 77 17:15:01 -18.411491 0.4669 BFGS: 78 17:15:01 -18.429815 0.4264 BFGS: 79 17:15:01 -18.446553 0.3852 BFGS: 80 17:15:01 -18.461659 0.3433 BFGS: 81 17:15:01 -18.475088 0.3049 BFGS: 82 17:15:01 -18.486796 0.2680 BFGS: 83 17:15:01 -18.496739 0.2296 BFGS: 84 17:15:01 -18.504872 0.1894 BFGS: 85 17:15:01 -18.511145 0.1472 BFGS: 86 17:15:01 -18.515508 0.1025 BFGS: 87 17:15:01 -18.517894 0.0538 BFGS: 88 17:15:01 -18.518342 0.0183 BFGS: 89 17:15:01 -18.518359 0.0129 BFGS: 90 17:15:01 -18.518380 0.0003 BFGS: 91 17:15:01 -18.518380 0.0000 BFGS: 92 17:15:01 -18.518380 0.0000 BFGS: 93 17:15:01 -18.518380 0.0000 BFGS: 94 17:15:01 -18.518380 0.0000 Minimization converged after 94 steps. Maximum force component: 5.622108949205959e-31 eV/Angstrom Maximum stress component: 1.314503694126612e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.20980595e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 7.22034249e-33 7.50000000e-01]] cellpar = Cell([[3.841007715171386, 6.88495675349005e-37, 2.5722161676197965e-37], [-6.340000461225051e-37, 3.8410077151714, 4.2633880357102405e-17], [3.0758773159310454e-37, 2.3897879261633398e-17, 5.432005203958801]]) forces = [[ 1.42032226e-31 -5.62210895e-31 4.01727801e-31] [ 1.89376301e-31 -2.13048339e-31 -2.67818534e-31] [-1.16465708e-67 5.56292886e-31 -4.35205118e-31] [-4.73440754e-32 1.89376301e-31 -4.01727801e-31]] stress = [-5.84640675e-14 -5.84640675e-14 -1.31450369e-12 -1.20129003e-86 -1.45557222e-49 -9.04131916e-67] energy per atom = -4.629595012705361 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI4_141_a, while relaxed is A_cF8_227_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.