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 16:25:37 -15.344563 1.467966 BFGS: 1 16:25:37 -15.404644 1.311422 BFGS: 2 16:25:37 -15.522200 0.906223 BFGS: 3 16:25:37 -15.600815 0.598840 BFGS: 4 16:25:37 -15.639800 0.727058 BFGS: 5 16:25:37 -15.651596 0.776182 BFGS: 6 16:25:37 -15.676348 0.838679 BFGS: 7 16:25:37 -15.702511 0.881752 BFGS: 8 16:25:37 -15.730474 0.916081 BFGS: 9 16:25:37 -15.759764 0.945920 BFGS: 10 16:25:37 -15.789971 0.973295 BFGS: 11 16:25:37 -15.820757 0.999380 BFGS: 12 16:25:37 -15.851749 1.025121 BFGS: 13 16:25:37 -15.883449 1.049614 BFGS: 14 16:25:37 -15.916245 1.072268 BFGS: 15 16:25:37 -15.950390 1.092755 BFGS: 16 16:25:37 -15.985995 1.110980 BFGS: 17 16:25:37 -16.023051 1.127014 BFGS: 18 16:25:37 -16.061473 1.141026 BFGS: 19 16:25:37 -16.101130 1.153225 BFGS: 20 16:25:37 -16.141881 1.163825 BFGS: 21 16:25:37 -16.183585 1.173023 BFGS: 22 16:25:37 -16.226110 1.180996 BFGS: 23 16:25:37 -16.269339 1.187896 BFGS: 24 16:25:37 -16.313169 1.193848 BFGS: 25 16:25:37 -16.357510 1.198961 BFGS: 26 16:25:37 -16.402283 1.203323 BFGS: 27 16:25:37 -16.447420 1.207006 BFGS: 28 16:25:37 -16.492860 1.210072 BFGS: 29 16:25:37 -16.538550 1.212570 BFGS: 30 16:25:37 -16.584441 1.214540 BFGS: 31 16:25:37 -16.630490 1.216016 BFGS: 32 16:25:37 -16.676657 1.217025 BFGS: 33 16:25:37 -16.722904 1.217586 BFGS: 34 16:25:37 -16.769196 1.217719 BFGS: 35 16:25:37 -16.815498 1.217435 BFGS: 36 16:25:37 -16.861778 1.216746 BFGS: 37 16:25:37 -16.908001 1.215659 BFGS: 38 16:25:37 -16.954136 1.214182 BFGS: 39 16:25:37 -17.000149 1.212322 BFGS: 40 16:25:37 -17.046000 1.210091 BFGS: 41 16:25:37 -17.091588 1.207656 BFGS: 42 16:25:37 -17.136952 1.204845 BFGS: 43 16:25:37 -17.182113 1.201519 BFGS: 44 16:25:37 -17.227080 1.197567 BFGS: 45 16:25:37 -17.271849 1.192898 BFGS: 46 16:25:37 -17.316411 1.187435 BFGS: 47 16:25:37 -17.360751 1.181112 BFGS: 48 16:25:37 -17.404847 1.173873 BFGS: 49 16:25:37 -17.448676 1.165666 BFGS: 50 16:25:37 -17.492211 1.156447 BFGS: 51 16:25:37 -17.535420 1.146178 BFGS: 52 16:25:37 -17.578273 1.134821 BFGS: 53 16:25:37 -17.620734 1.122346 BFGS: 54 16:25:37 -17.662768 1.108726 BFGS: 55 16:25:37 -17.704337 1.093935 BFGS: 56 16:25:37 -17.745401 1.077953 BFGS: 57 16:25:37 -17.785920 1.060762 BFGS: 58 16:25:37 -17.825853 1.042347 BFGS: 59 16:25:37 -17.865155 1.022698 BFGS: 60 16:25:37 -17.903784 1.001806 BFGS: 61 16:25:37 -17.941694 0.979668 BFGS: 62 16:25:37 -17.978840 0.956284 BFGS: 63 16:25:37 -18.015175 0.931657 BFGS: 64 16:25:37 -18.050651 0.905793 BFGS: 65 16:25:37 -18.085220 0.878703 BFGS: 66 16:25:37 -18.118835 0.850403 BFGS: 67 16:25:37 -18.151446 0.820910 BFGS: 68 16:25:37 -18.183004 0.790247 BFGS: 69 16:25:37 -18.213460 0.758439 BFGS: 70 16:25:37 -18.242763 0.725514 BFGS: 71 16:25:37 -18.270865 0.691507 BFGS: 72 16:25:37 -18.297716 0.656451 BFGS: 73 16:25:37 -18.323266 0.620386 BFGS: 74 16:25:37 -18.347467 0.583351 BFGS: 75 16:25:37 -18.370270 0.545390 BFGS: 76 16:25:37 -18.391628 0.506546 BFGS: 77 16:25:37 -18.411491 0.466866 BFGS: 78 16:25:37 -18.429815 0.426394 BFGS: 79 16:25:37 -18.446553 0.385176 BFGS: 80 16:25:37 -18.461659 0.343254 BFGS: 81 16:25:37 -18.475088 0.304922 BFGS: 82 16:25:37 -18.486796 0.268008 BFGS: 83 16:25:37 -18.496739 0.229562 BFGS: 84 16:25:37 -18.504872 0.189406 BFGS: 85 16:25:37 -18.511145 0.147243 BFGS: 86 16:25:37 -18.515508 0.102506 BFGS: 87 16:25:37 -18.517894 0.053839 BFGS: 88 16:25:37 -18.518342 0.018349 BFGS: 89 16:25:37 -18.518359 0.012914 BFGS: 90 16:25:37 -18.518380 0.000344 BFGS: 91 16:25:37 -18.518380 0.000049 BFGS: 92 16:25:37 -18.518380 0.000001 BFGS: 93 16:25:37 -18.518380 0.000000 BFGS: 94 16:25:37 -18.518380 0.000000 Minimization converged after 94 steps. Maximum force component: 6.695463347437791e-31 eV/Angstrom Maximum stress component: 1.3148792502163943e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.72518049e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.99371030e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.04293836e-32 7.50000000e-01]] cellpar = Cell([[3.841007715171387, -1.917371868304205e-36, 2.572216167619334e-37], [-2.6523448376051277e-36, 3.841007715171399, 2.4180507364966297e-17], [3.0758773159310124e-37, 1.3546607048088873e-17, 5.4320052039588]]) forces = [[-7.10161130e-32 -9.46881507e-32 -5.96095529e-49] [-2.07130330e-32 7.10161130e-32 4.47071647e-49] [-3.79131151e-68 -1.66974823e-48 -6.69546335e-31] [-1.09451957e-67 1.42032226e-31 -2.00863900e-31]] stress = [-5.88099289e-14 -5.88099289e-14 -1.31487925e-12 1.51168379e-29 1.84614209e-35 -2.12246080e-52] energy per atom = -4.62959501270536 =============================================== 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.