element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:00:44 -24.843269 1.696430 BFGS: 1 16:00:44 -43.798731 2.471148 BFGS: 2 16:00:44 -44.311571 2.601419 BFGS: 3 16:00:44 -44.477825 2.689246 BFGS: 4 16:00:44 -44.558926 2.668778 BFGS: 5 16:00:44 -44.697586 2.615014 BFGS: 6 16:00:44 -44.841321 2.551859 BFGS: 7 16:00:44 -44.987659 2.483087 BFGS: 8 16:00:44 -45.135020 2.410593 BFGS: 9 16:00:44 -45.282345 2.335593 BFGS: 10 16:00:44 -45.428940 2.258962 BFGS: 11 16:00:44 -45.574386 2.181359 BFGS: 12 16:00:44 -45.718470 2.103296 BFGS: 13 16:00:44 -45.861118 2.025186 BFGS: 14 16:00:44 -46.002356 1.947375 BFGS: 15 16:00:44 -46.142270 1.870164 BFGS: 16 16:00:44 -46.280983 1.793822 BFGS: 17 16:00:44 -46.418640 1.718590 BFGS: 18 16:00:44 -46.555397 1.644692 BFGS: 19 16:00:44 -46.691409 1.572327 BFGS: 20 16:00:44 -46.826825 1.519850 BFGS: 21 16:00:44 -46.961782 1.529557 BFGS: 22 16:00:45 -47.096405 1.539616 BFGS: 23 16:00:45 -47.230799 1.550000 BFGS: 24 16:00:45 -47.365048 1.560675 BFGS: 25 16:00:45 -47.499215 1.571598 BFGS: 26 16:00:45 -47.633341 1.582720 BFGS: 27 16:00:45 -47.767441 1.593985 BFGS: 28 16:00:45 -47.901509 1.605328 BFGS: 29 16:00:45 -48.035514 1.616680 BFGS: 30 16:00:45 -48.169401 1.627963 BFGS: 31 16:00:45 -48.303093 1.639092 BFGS: 32 16:00:45 -48.436493 1.649980 BFGS: 33 16:00:45 -48.569481 1.660533 BFGS: 34 16:00:45 -48.701922 1.670653 BFGS: 35 16:00:45 -48.833665 1.680240 BFGS: 36 16:00:45 -48.964551 1.689190 BFGS: 37 16:00:45 -49.094412 1.697397 BFGS: 38 16:00:45 -49.223075 1.704755 BFGS: 39 16:00:45 -49.350145 1.711142 BFGS: 40 16:00:45 -49.473709 1.716371 BFGS: 41 16:00:45 -49.593649 1.720364 BFGS: 42 16:00:45 -49.709874 1.723057 BFGS: 43 16:00:45 -49.822320 1.724394 BFGS: 44 16:00:45 -49.930949 1.724326 BFGS: 45 16:00:45 -50.035745 1.722806 BFGS: 46 16:00:45 -50.136710 1.719793 BFGS: 47 16:00:45 -50.233864 1.715248 BFGS: 48 16:00:45 -50.327237 1.709130 BFGS: 49 16:00:45 -50.416868 1.701397 BFGS: 50 16:00:45 -50.502799 1.692004 BFGS: 51 16:00:45 -50.585071 1.680893 BFGS: 52 16:00:45 -50.663718 1.667991 BFGS: 53 16:00:45 -50.738745 1.653181 BFGS: 54 16:00:45 -50.810069 1.636242 BFGS: 55 16:00:45 -50.877154 1.616527 BFGS: 56 16:00:45 -50.941070 1.591831 BFGS: 57 16:00:45 -51.002751 1.567166 BFGS: 58 16:00:45 -51.062211 1.543357 BFGS: 59 16:00:45 -51.119707 1.519148 BFGS: 60 16:00:45 -51.175370 1.494069 BFGS: 61 16:00:45 -51.229290 1.467970 BFGS: 62 16:00:45 -51.281543 1.440803 BFGS: 63 16:00:45 -51.332202 1.412566 BFGS: 64 16:00:45 -51.381340 1.383273 BFGS: 65 16:00:45 -51.429029 1.352952 BFGS: 66 16:00:45 -51.475340 1.321636 BFGS: 67 16:00:45 -51.520344 1.289366 BFGS: 68 16:00:45 -51.564110 1.256185 BFGS: 69 16:00:45 -51.606708 1.222142 BFGS: 70 16:00:45 -51.648204 1.187288 BFGS: 71 16:00:45 -51.688663 1.151678 BFGS: 72 16:00:45 -51.728147 1.150570 BFGS: 73 16:00:45 -51.766714 1.176826 BFGS: 74 16:00:45 -51.804421 1.200066 BFGS: 75 16:00:45 -51.841319 1.220209 BFGS: 76 16:00:45 -51.877454 1.237178 BFGS: 77 16:00:45 -51.912871 1.250898 BFGS: 78 16:00:45 -51.947606 1.261299 BFGS: 79 16:00:45 -51.981691 1.268312 BFGS: 80 16:00:45 -52.015152 1.271873 BFGS: 81 16:00:45 -52.048009 1.271920 BFGS: 82 16:00:45 -52.080275 1.268394 BFGS: 83 16:00:45 -52.111958 1.261237 BFGS: 84 16:00:45 -52.143057 1.250392 BFGS: 85 16:00:45 -52.173565 1.235803 BFGS: 86 16:00:45 -52.203468 1.217408 BFGS: 87 16:00:45 -52.232743 1.195143 BFGS: 88 16:00:45 -52.261362 1.168934 BFGS: 89 16:00:45 -52.289287 1.138698 BFGS: 90 16:00:45 -52.316470 1.104333 BFGS: 91 16:00:45 -52.342856 1.065718 BFGS: 92 16:00:45 -52.368380 1.022699 BFGS: 93 16:00:45 -52.392965 0.975081 BFGS: 94 16:00:45 -52.416523 0.922608 BFGS: 95 16:00:45 -52.438950 0.864941 BFGS: 96 16:00:45 -52.460125 0.801616 BFGS: 97 16:00:45 -52.479906 0.731972 BFGS: 98 16:00:45 -52.498119 0.655031 BFGS: 99 16:00:45 -52.514550 0.569242 BFGS: 100 16:00:45 -52.528915 0.471876 BFGS: 101 16:00:45 -52.540804 0.357252 BFGS: 102 16:00:45 -52.549459 0.208462 BFGS: 103 16:00:45 -52.552616 0.113280 BFGS: 104 16:00:45 -52.555404 0.075928 BFGS: 105 16:00:45 -52.558626 0.047297 BFGS: 106 16:00:45 -52.560129 0.024461 BFGS: 107 16:00:45 -52.560396 0.008476 BFGS: 108 16:00:45 -52.560407 0.001157 BFGS: 109 16:00:45 -52.560408 0.000927 BFGS: 110 16:00:45 -52.560408 0.000788 BFGS: 111 16:00:45 -52.560408 0.000207 BFGS: 112 16:00:45 -52.560408 0.000058 BFGS: 113 16:00:45 -52.560408 0.000004 BFGS: 114 16:00:45 -52.560408 0.000000 BFGS: 115 16:00:45 -52.560408 0.000000 BFGS: 116 16:00:45 -52.560408 0.000000 Minimization converged after 116 steps. Maximum force component: 3.9250802434664965e-10 eV/Angstrom Maximum stress component: 1.1040166552316985e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.54934620e-37 3.05579834e-01 0.00000000e+00] [2.49792550e-38 6.94420166e-01 1.89914094e-33] [1.97232019e-37 8.05579834e-01 5.00000000e-01] [0.00000000e+00 1.94420166e-01 5.00000000e-01] [5.00000000e-01 3.05579834e-01 5.00000000e-01] [5.00000000e-01 6.94420166e-01 5.00000000e-01] [5.00000000e-01 8.05579834e-01 0.00000000e+00] [5.00000000e-01 1.94420166e-01 4.74785235e-34] [1.67575956e-01 1.00000000e+00 0.00000000e+00] [8.32424044e-01 1.00000000e+00 2.47648120e-36] [1.67575956e-01 5.00000000e-01 5.00000000e-01] [8.32424044e-01 5.00000000e-01 5.00000000e-01] [6.67575956e-01 1.00000000e+00 5.00000000e-01] [3.32424044e-01 1.00000000e+00 5.00000000e-01] [6.67575956e-01 5.00000000e-01 0.00000000e+00] [3.32424044e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[6.880038947329361, 2.2076718993313262e-54, -2.8479389826073534e-37], [5.485957495638835e-54, 9.303705984114595, -1.2976618843927152e-17], [-3.0059196585286204e-39, -6.341539322304258e-18, 4.056423414850424]]) forces = [[-5.61201779e-64 -6.53991006e-11 9.12173281e-29] [ 5.61201797e-64 6.53991006e-11 -9.12423278e-29] [-5.61201800e-64 -6.53991006e-11 9.12360779e-29] [ 2.99882294e-64 6.53991006e-11 -9.12423278e-29] [-5.61201779e-64 -6.53991006e-11 9.12173281e-29] [ 5.61201779e-64 6.53991006e-11 -9.12173281e-29] [-5.61201788e-64 -6.53991006e-11 9.12298280e-29] [ 2.99882312e-64 6.53991006e-11 -9.12673274e-29] [ 3.92508024e-10 -2.93120651e-50 1.87497296e-32] [-3.92508024e-10 -7.81655070e-50 4.99992789e-32] [ 3.92508024e-10 -3.41974093e-50 2.18746845e-32] [-3.92508024e-10 7.81655070e-50 -4.99992789e-32] [ 3.92508024e-10 1.25948260e-64 -1.62475665e-47] [-3.92508024e-10 7.93868431e-50 -5.07805176e-32] [ 3.92508024e-10 7.81655070e-50 -4.99992789e-32] [-3.92508024e-10 3.66400814e-50 -2.34371620e-32]] stress = [-9.19768218e-12 1.04191243e-12 1.10401666e-11 6.51062605e-89 -1.10414546e-34 6.54690084e-66] energy per atom = -3.285025498255376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0