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 10:41:47 -5.461177 13.117778 BFGS: 1 10:41:47 -3.927755 13.043307 BFGS: 2 10:41:47 -4.900602 15.673121 BFGS: 3 10:41:47 -4.325361 17.396132 BFGS: 4 10:41:47 -5.515191 13.125710 BFGS: 5 10:41:47 -3.874802 12.654365 BFGS: 6 10:41:47 -4.818476 15.421282 BFGS: 7 10:41:47 -4.416424 17.102656 BFGS: 8 10:41:47 -5.584811 13.473929 BFGS: 9 10:41:47 -3.809689 12.156873 BFGS: 10 10:41:47 -4.702081 14.489719 BFGS: 11 10:41:47 -4.546940 16.658320 BFGS: 12 10:41:48 -5.706897 11.751648 BFGS: 13 10:41:48 -3.703247 11.302340 BFGS: 14 10:41:48 -4.612697 11.843874 BFGS: 15 10:41:48 -4.656957 16.262590 BFGS: 16 10:41:48 -5.634567 20.030787 BFGS: 17 10:41:48 -5.243175 13.887346 BFGS: 18 10:41:48 -5.505854 13.110390 BFGS: 19 10:41:48 -3.883833 12.721619 BFGS: 20 10:41:48 -4.833219 15.476858 BFGS: 21 10:41:48 -4.400078 17.156346 BFGS: 22 10:41:48 -5.571767 13.378728 BFGS: 23 10:41:48 -3.821546 12.249105 BFGS: 24 10:41:48 -4.724335 14.783967 BFGS: 25 10:41:48 -4.521558 16.746897 BFGS: 26 10:41:48 -5.680640 13.339669 BFGS: 27 10:41:49 -3.726870 11.496089 BFGS: 28 10:41:49 -4.589861 10.601040 BFGS: 29 10:41:49 -4.689900 16.140438 BFGS: 30 10:41:49 -5.520370 18.842858 BFGS: 31 10:41:49 -5.310722 13.604382 BFGS: 32 10:41:49 -5.581953 13.452248 BFGS: 33 10:41:49 -3.812272 12.177017 BFGS: 34 10:41:49 -4.706939 14.561754 BFGS: 35 10:41:49 -4.541366 16.677863 BFGS: 36 10:41:49 -5.701182 12.255154 BFGS: 37 10:41:49 -3.708635 11.346740 BFGS: 38 10:41:49 -4.601722 11.276958 BFGS: 39 10:41:49 -4.672366 16.205659 BFGS: 40 10:41:49 -5.582019 19.994538 BFGS: 41 10:41:50 -5.266087 13.790348 BFGS: 42 10:41:50 -5.531922 13.171067 BFGS: 43 10:41:50 -3.858774 12.534185 BFGS: 44 10:41:50 -4.791443 15.299250 BFGS: 45 10:41:50 -4.446431 17.002956 BFGS: 46 10:41:50 -5.609757 13.668895 BFGS: 47 10:41:50 -3.787504 11.982691 BFGS: 48 10:41:50 -4.660984 13.643019 BFGS: 49 10:41:50 -4.595238 16.486937 BFGS: 50 10:41:50 -5.740561 0.404229 BFGS: 51 10:41:50 -5.733709 7.080821 BFGS: 52 10:41:50 -5.740585 0.013122 BFGS: 53 10:41:50 -5.740585 0.000393 BFGS: 54 10:41:50 -5.740585 0.000000 BFGS: 55 10:41:50 -5.740585 0.000000 BFGS: 56 10:41:51 -5.740585 0.000000 BFGS: 57 10:41:51 -5.740585 0.000000 BFGS: 58 10:41:51 -5.740585 0.000000 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