element(s): ['C'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['1.774'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[1.774, 0, 0], [0, 1.774, 0], [0, 0, 1.774]] ========================================= Step Time Energy fmax BFGS: 0 14:14:31 -5.461177 13.1178 BFGS: 1 14:14:32 -3.927755 13.0433 BFGS: 2 14:14:32 -4.900602 15.6731 BFGS: 3 14:14:32 -4.325361 17.3961 BFGS: 4 14:14:32 -5.515191 13.1257 BFGS: 5 14:14:32 -3.874802 12.6544 BFGS: 6 14:14:32 -4.818476 15.4213 BFGS: 7 14:14:32 -4.416424 17.1027 BFGS: 8 14:14:32 -5.584811 13.4739 BFGS: 9 14:14:32 -3.809689 12.1569 BFGS: 10 14:14:32 -4.702081 14.4897 BFGS: 11 14:14:32 -4.546940 16.6583 BFGS: 12 14:14:32 -5.706897 11.7516 BFGS: 13 14:14:32 -3.703247 11.3023 BFGS: 14 14:14:32 -4.612697 11.8439 BFGS: 15 14:14:32 -4.656957 16.2626 BFGS: 16 14:14:33 -5.634567 20.0308 BFGS: 17 14:14:33 -5.243175 13.8873 BFGS: 18 14:14:33 -5.505854 13.1104 BFGS: 19 14:14:33 -3.883833 12.7216 BFGS: 20 14:14:33 -4.833219 15.4769 BFGS: 21 14:14:33 -4.400078 17.1563 BFGS: 22 14:14:33 -5.571767 13.3787 BFGS: 23 14:14:33 -3.821546 12.2491 BFGS: 24 14:14:33 -4.724335 14.7840 BFGS: 25 14:14:33 -4.521558 16.7469 BFGS: 26 14:14:33 -5.680640 13.3397 BFGS: 27 14:14:33 -3.726870 11.4961 BFGS: 28 14:14:33 -4.589861 10.6010 BFGS: 29 14:14:33 -4.689900 16.1404 BFGS: 30 14:14:34 -5.520370 18.8429 BFGS: 31 14:14:34 -5.310722 13.6044 BFGS: 32 14:14:34 -5.581953 13.4522 BFGS: 33 14:14:34 -3.812272 12.1770 BFGS: 34 14:14:34 -4.706939 14.5618 BFGS: 35 14:14:34 -4.541366 16.6779 BFGS: 36 14:14:34 -5.701182 12.2552 BFGS: 37 14:14:34 -3.708635 11.3467 BFGS: 38 14:14:34 -4.601722 11.2770 BFGS: 39 14:14:34 -4.672366 16.2057 BFGS: 40 14:14:34 -5.582019 19.9945 BFGS: 41 14:14:34 -5.266087 13.7903 BFGS: 42 14:14:34 -5.531922 13.1711 BFGS: 43 14:14:34 -3.858774 12.5342 BFGS: 44 14:14:35 -4.791443 15.2993 BFGS: 45 14:14:35 -4.446431 17.0030 BFGS: 46 14:14:35 -5.609757 13.6689 BFGS: 47 14:14:35 -3.787504 11.9827 BFGS: 48 14:14:35 -4.660984 13.6430 BFGS: 49 14:14:35 -4.595238 16.4869 BFGS: 50 14:14:35 -5.740561 0.4042 BFGS: 51 14:14:35 -5.733709 7.0808 BFGS: 52 14:14:35 -5.740585 0.0131 BFGS: 53 14:14:35 -5.740585 0.0004 BFGS: 54 14:14:35 -5.740585 0.0000 BFGS: 55 14:14:35 -5.740585 0.0000 BFGS: 56 14:14:35 -5.740585 0.0000 BFGS: 57 14:14:35 -5.740585 0.0000 BFGS: 58 14:14:35 -5.740585 0.0000 Minimization converged after 58 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.555145776669624e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.7877971003815674, -1.742896461210967e-32, -5.817390515924301e-34], [1.2535888906084198e-33, 1.7877971003815667, 5.362261673189087e-18], [6.173107754497233e-34, 5.3622616731891615e-18, 1.787797100381566]]) forces = [[0. 0. 0.]] stress = [ 1.55514578e-12 1.55514578e-12 1.55514578e-12 2.77745000e-30 -6.42736187e-34 -2.92613692e-51] energy per atom = -5.632348591762587 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0