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 10:49:29 -15.344563 1.467966 BFGS: 1 10:49:29 -15.404644 1.311422 BFGS: 2 10:49:29 -15.522200 0.906223 BFGS: 3 10:49:29 -15.600815 0.598840 BFGS: 4 10:49:29 -15.639800 0.727058 BFGS: 5 10:49:29 -15.651596 0.776182 BFGS: 6 10:49:29 -15.676348 0.838679 BFGS: 7 10:49:29 -15.702511 0.881752 BFGS: 8 10:49:30 -15.730474 0.916081 BFGS: 9 10:49:30 -15.759764 0.945920 BFGS: 10 10:49:30 -15.789971 0.973295 BFGS: 11 10:49:30 -15.820757 0.999380 BFGS: 12 10:49:30 -15.851749 1.025121 BFGS: 13 10:49:30 -15.883449 1.049614 BFGS: 14 10:49:30 -15.916245 1.072268 BFGS: 15 10:49:30 -15.950390 1.092755 BFGS: 16 10:49:30 -15.985995 1.110980 BFGS: 17 10:49:31 -16.023051 1.127014 BFGS: 18 10:49:31 -16.061473 1.141026 BFGS: 19 10:49:31 -16.101130 1.153225 BFGS: 20 10:49:31 -16.141881 1.163825 BFGS: 21 10:49:31 -16.183585 1.173023 BFGS: 22 10:49:31 -16.226110 1.180996 BFGS: 23 10:49:31 -16.269339 1.187896 BFGS: 24 10:49:31 -16.313169 1.193848 BFGS: 25 10:49:31 -16.357510 1.198961 BFGS: 26 10:49:31 -16.402283 1.203323 BFGS: 27 10:49:31 -16.447420 1.207006 BFGS: 28 10:49:32 -16.492860 1.210072 BFGS: 29 10:49:32 -16.538550 1.212570 BFGS: 30 10:49:32 -16.584441 1.214540 BFGS: 31 10:49:32 -16.630490 1.216016 BFGS: 32 10:49:32 -16.676657 1.217025 BFGS: 33 10:49:32 -16.722904 1.217586 BFGS: 34 10:49:32 -16.769196 1.217719 BFGS: 35 10:49:32 -16.815498 1.217435 BFGS: 36 10:49:32 -16.861778 1.216746 BFGS: 37 10:49:32 -16.908001 1.215659 BFGS: 38 10:49:32 -16.954136 1.214182 BFGS: 39 10:49:33 -17.000149 1.212322 BFGS: 40 10:49:33 -17.046000 1.210091 BFGS: 41 10:49:33 -17.091588 1.207656 BFGS: 42 10:49:33 -17.136952 1.204845 BFGS: 43 10:49:33 -17.182113 1.201519 BFGS: 44 10:49:33 -17.227080 1.197567 BFGS: 45 10:49:33 -17.271849 1.192898 BFGS: 46 10:49:33 -17.316411 1.187435 BFGS: 47 10:49:33 -17.360751 1.181112 BFGS: 48 10:49:33 -17.404847 1.173873 BFGS: 49 10:49:33 -17.448676 1.165666 BFGS: 50 10:49:33 -17.492211 1.156447 BFGS: 51 10:49:33 -17.535420 1.146178 BFGS: 52 10:49:34 -17.578273 1.134821 BFGS: 53 10:49:34 -17.620734 1.122346 BFGS: 54 10:49:34 -17.662768 1.108726 BFGS: 55 10:49:34 -17.704337 1.093935 BFGS: 56 10:49:34 -17.745401 1.077953 BFGS: 57 10:49:34 -17.785920 1.060762 BFGS: 58 10:49:34 -17.825853 1.042347 BFGS: 59 10:49:34 -17.865155 1.022698 BFGS: 60 10:49:34 -17.903784 1.001806 BFGS: 61 10:49:34 -17.941694 0.979668 BFGS: 62 10:49:34 -17.978840 0.956284 BFGS: 63 10:49:34 -18.015175 0.931657 BFGS: 64 10:49:34 -18.050651 0.905793 BFGS: 65 10:49:35 -18.085220 0.878703 BFGS: 66 10:49:35 -18.118835 0.850403 BFGS: 67 10:49:35 -18.151446 0.820910 BFGS: 68 10:49:35 -18.183004 0.790247 BFGS: 69 10:49:35 -18.213460 0.758439 BFGS: 70 10:49:35 -18.242763 0.725514 BFGS: 71 10:49:35 -18.270865 0.691507 BFGS: 72 10:49:35 -18.297716 0.656451 BFGS: 73 10:49:35 -18.323266 0.620386 BFGS: 74 10:49:35 -18.347467 0.583351 BFGS: 75 10:49:35 -18.370270 0.545390 BFGS: 76 10:49:35 -18.391628 0.506546 BFGS: 77 10:49:35 -18.411491 0.466866 BFGS: 78 10:49:36 -18.429815 0.426394 BFGS: 79 10:49:36 -18.446553 0.385176 BFGS: 80 10:49:36 -18.461659 0.343254 BFGS: 81 10:49:36 -18.475088 0.304922 BFGS: 82 10:49:36 -18.486796 0.268008 BFGS: 83 10:49:36 -18.496739 0.229562 BFGS: 84 10:49:36 -18.504872 0.189406 BFGS: 85 10:49:36 -18.511145 0.147243 BFGS: 86 10:49:36 -18.515508 0.102506 BFGS: 87 10:49:36 -18.517894 0.053839 BFGS: 88 10:49:36 -18.518342 0.018349 BFGS: 89 10:49:36 -18.518359 0.012914 BFGS: 90 10:49:36 -18.518380 0.000344 BFGS: 91 10:49:37 -18.518380 0.000049 BFGS: 92 10:49:37 -18.518380 0.000001 BFGS: 93 10:49:37 -18.518380 0.000000 BFGS: 94 10:49:37 -18.518380 0.000000 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.