element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 16:02:23 -49.618212 14.374988 BFGS: 1 16:02:23 -51.067273 15.034024 BFGS: 2 16:02:23 -51.572862 5.184291 BFGS: 3 16:02:23 -51.711451 4.415274 BFGS: 4 16:02:24 -50.690590 14.575072 BFGS: 5 16:02:24 -51.717223 5.284786 BFGS: 6 16:02:24 -51.603699 5.508157 BFGS: 7 16:02:24 -51.721556 3.928648 BFGS: 8 16:02:24 -51.322325 14.893989 BFGS: 9 16:02:24 -51.745497 0.422551 BFGS: 10 16:02:24 -51.746129 0.184213 BFGS: 11 16:02:25 -51.747186 0.376978 BFGS: 12 16:02:25 -51.754722 1.306556 BFGS: 13 16:02:25 -51.762065 1.873872 BFGS: 14 16:02:25 -51.769618 2.286114 BFGS: 15 16:02:25 -51.777388 2.617893 BFGS: 16 16:02:26 -51.785325 2.902586 BFGS: 17 16:02:26 -51.793377 3.157173 BFGS: 18 16:02:26 -51.801501 3.390333 BFGS: 19 16:02:26 -51.809671 3.605967 BFGS: 20 16:02:26 -51.817869 3.805951 BFGS: 21 16:02:26 -51.826077 3.991450 BFGS: 22 16:02:26 -51.834275 4.163330 BFGS: 23 16:02:26 -51.842437 4.322306 BFGS: 24 16:02:26 -51.850535 4.468992 BFGS: 25 16:02:26 -51.858536 4.603933 BFGS: 26 16:02:27 -51.866404 4.727623 BFGS: 27 16:02:27 -51.874097 4.840510 BFGS: 28 16:02:27 -51.881570 4.943002 BFGS: 29 16:02:27 -51.888771 5.035469 BFGS: 30 16:02:27 -51.895649 5.118235 BFGS: 31 16:02:27 -51.902148 5.191566 BFGS: 32 16:02:28 -51.908211 5.255647 BFGS: 33 16:02:28 -51.913786 5.310528 BFGS: 34 16:02:28 -51.918829 5.356028 BFGS: 35 16:02:28 -51.923321 5.391526 BFGS: 36 16:02:28 -51.927289 5.415509 BFGS: 37 16:02:28 -51.930869 5.424481 BFGS: 38 16:02:28 -51.934414 5.410149 BFGS: 39 16:02:29 -51.938695 5.352172 BFGS: 40 16:02:29 -51.945038 5.199711 BFGS: 41 16:02:29 -51.955360 4.811452 BFGS: 42 16:02:29 -51.972699 3.628555 BFGS: 43 16:02:29 -51.989748 0.323748 BFGS: 44 16:02:29 -51.995349 0.086065 BFGS: 45 16:02:30 -51.998553 0.042717 BFGS: 46 16:02:30 -51.999702 0.005688 BFGS: 47 16:02:30 -51.999716 0.000991 BFGS: 48 16:02:30 -51.999716 0.000650 BFGS: 49 16:02:30 -51.999716 0.000304 BFGS: 50 16:02:30 -51.999716 0.000043 BFGS: 51 16:02:30 -51.999716 0.000005 BFGS: 52 16:02:30 -51.999716 0.000001 BFGS: 53 16:02:30 -51.999716 0.000000 BFGS: 54 16:02:30 -51.999716 0.000000 Minimization converged after 54 steps. Maximum force component: 2.6707186826284843e-10 eV/Angstrom Maximum stress component: 1.6110082517122783e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 3.33305764e-01] [0.00000000e+00 1.00000000e+00 6.66694236e-01] [6.66666667e-01 3.33333333e-01 6.66639098e-01] [6.66666667e-01 3.33333333e-01 2.75690949e-05] [3.33333333e-01 6.66666667e-01 9.99972431e-01] [3.33333333e-01 6.66666667e-01 3.33360902e-01]] cellpar = Cell([[2.500786846111656, -1.0846628309528298e-17, -3.19865672198207e-16], [-1.250393423055828, 2.1657449381826614, -2.9292861363624817e-15], [-1.974487460458824e-15, -1.7587946501956973e-14, 9.478006715122959]]) forces = [[ 5.56386564e-26 4.95592932e-25 -2.67071868e-10] [-5.56389852e-26 -4.95594261e-25 2.67071868e-10] [ 5.56376700e-26 4.95596539e-25 -2.67071868e-10] [-5.56389852e-26 -4.95594261e-25 2.67071868e-10] [ 5.56386564e-26 4.95593501e-25 -2.67071868e-10] [-5.56389852e-26 -4.95594261e-25 2.67071868e-10]] stress = [ 6.83944280e-12 6.83944280e-12 -1.61100825e-11 -2.03623513e-26 1.68139544e-26 -2.15025024e-27] energy per atom = -8.558383333433342 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0