element(s): ['Si'] AFLOW prototype label: A_hP1_191_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: ['2.6513', '0.93471127'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]] ========================================= Step Time Energy fmax BFGS: 0 17:56:54 3.100615 21.421633 BFGS: 1 17:56:54 1.107726 24.216853 BFGS: 2 17:56:54 0.069639 5.428264 BFGS: 3 17:56:54 -0.039812 24.469946 BFGS: 4 17:56:54 -0.098591 21.606906 BFGS: 5 17:56:54 -0.191551 11.640400 BFGS: 6 17:56:54 -0.208299 1.297731 BFGS: 7 17:56:54 -0.219215 0.785656 BFGS: 8 17:56:54 -0.230942 0.660167 BFGS: 9 17:56:54 -0.240114 12.092697 BFGS: 10 17:56:54 -0.239820 0.734979 BFGS: 11 17:56:54 -0.240426 0.726810 BFGS: 12 17:56:54 -0.241595 0.674750 BFGS: 13 17:56:54 -0.242335 0.597966 BFGS: 14 17:56:54 -0.243171 0.454591 BFGS: 15 17:56:54 -0.244012 0.201547 BFGS: 16 17:56:54 -0.244218 11.905126 BFGS: 17 17:56:54 -0.243461 0.376697 BFGS: 18 17:56:54 -0.243508 0.364969 BFGS: 19 17:56:54 -0.244219 0.009579 BFGS: 20 17:56:54 -0.244219 0.000219 BFGS: 21 17:56:54 -0.244219 0.000002 BFGS: 22 17:56:54 -0.244219 0.000002 BFGS: 23 17:56:54 -0.244219 0.000002 BFGS: 24 17:56:54 -0.244219 0.000002 BFGS: 25 17:56:54 -0.244219 0.000002 BFGS: 26 17:56:54 -0.244219 0.000002 BFGS: 27 17:56:54 -0.244219 0.000002 BFGS: 28 17:56:54 -0.244219 0.000002 BFGS: 29 17:56:54 -0.244219 11.865004 BFGS: 30 17:56:54 -0.239486 0.982871 BFGS: 31 17:56:54 -0.240190 0.905460 BFGS: 32 17:56:54 -0.244215 0.027073 BFGS: 33 17:56:54 -0.244219 0.001052 BFGS: 34 17:56:54 -0.244219 0.000004 BFGS: 35 17:56:54 -0.244219 0.000002 BFGS: 36 17:56:54 -0.244219 0.000002 BFGS: 37 17:56:54 -0.244219 11.865004 BFGS: 38 17:56:54 -0.239485 12.337597 BFGS: 39 17:56:54 -1.059542 21.187550 BFGS: 40 17:56:54 -1.173663 3.673895 BFGS: 41 17:56:54 -1.189935 3.137227 BFGS: 42 17:56:54 -1.234995 22.759904 BFGS: 43 17:56:54 -1.201301 1.941312 BFGS: 44 17:56:54 -1.208589 1.767690 BFGS: 45 17:56:54 -1.239129 0.447803 BFGS: 46 17:56:54 -1.240419 23.421886 BFGS: 47 17:56:54 -1.232916 26.033826 BFGS: 48 17:56:54 -1.238279 24.816642 BFGS: 49 17:56:54 -1.167435 3.863516 BFGS: 50 17:56:54 -1.190880 15.771531 BFGS: 51 17:56:54 -1.172455 3.711301 BFGS: 52 17:56:54 -1.176219 3.593782 BFGS: 53 17:56:54 -1.238423 0.554318 BFGS: 54 17:56:54 -1.240386 22.962668 BFGS: 55 17:56:54 -1.238497 0.543972 BFGS: 56 17:56:54 -1.238567 22.975250 BFGS: 57 17:56:54 -1.238638 0.523956 BFGS: 58 17:56:54 -1.238639 0.523720 BFGS: 59 17:56:54 -1.240514 0.029846 BFGS: 60 17:56:54 -1.240521 23.331666 BFGS: 61 17:56:54 -1.240516 23.352668 BFGS: 62 17:56:54 -1.172807 2.524292 BFGS: 63 17:56:54 -1.184558 2.295801 BFGS: 64 17:56:54 -1.240104 22.679393 BFGS: 65 17:56:54 -1.113270 10.952554 BFGS: 66 17:56:54 -0.755539 9.372495 BFGS: 67 17:56:54 -0.944910 8.003294 BFGS: 68 17:56:54 -1.208099 2.439961 BFGS: 69 17:56:54 -1.238945 0.477593 BFGS: 70 17:56:54 -1.240455 0.094336 BFGS: 71 17:56:54 -1.240521 0.005320 BFGS: 72 17:56:54 -1.240521 0.000064 BFGS: 73 17:56:54 -1.240521 0.000000 BFGS: 74 17:56:54 -1.240521 23.333053 BFGS: 75 17:56:54 -1.130932 4.846988 BFGS: 76 17:56:54 -1.168260 21.800436 BFGS: 77 17:56:54 -1.203969 2.610543 BFGS: 78 17:56:54 -1.207793 17.255374 BFGS: 79 17:56:54 -1.204485 2.589678 BFGS: 80 17:56:54 -1.204927 2.571716 BFGS: 81 17:56:54 -1.239511 0.379324 BFGS: 82 17:56:54 -1.240475 23.117410 BFGS: 83 17:56:54 -1.239537 0.374295 BFGS: 84 17:56:54 -1.239562 0.369418 BFGS: 85 17:56:54 -1.240519 0.015847 BFGS: 86 17:56:54 -1.240521 0.000714 BFGS: 87 17:56:54 -1.240521 0.000001 BFGS: 88 17:56:54 -1.240521 0.000000 Minimization converged after 88 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.16859060461825e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[3.9101014419163165, -8.146010073429014e-17, -1.3091287825570473e-34], [-1.9550507209581582, 3.3862471800736937, -1.2319111417176962e-33], [-6.923571711611144e-35, 6.761072268354692e-33, 2.5481432063715963]]) forces = [[0. 0. 0.]] stress = [1.21296109e-77 2.65574066e-77 4.16859060e-12 8.11760989e-45 2.39833622e-45 4.67034536e-78] energy per atom = -1.2405209304652824 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0