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: DUNN_WenTadmor_2019v1_C__MO_584345505904_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 15:53:52 -48.492261 0.3167 BFGS: 1 15:53:52 -48.495421 0.2704 BFGS: 2 15:53:53 -48.505942 0.2132 BFGS: 3 15:53:53 -48.506809 0.2112 BFGS: 4 15:53:53 -48.510851 0.2087 BFGS: 5 15:53:53 -48.519640 0.2131 BFGS: 6 15:53:53 -48.528256 0.2209 BFGS: 7 15:53:53 -48.537107 0.2735 BFGS: 8 15:53:53 -48.546160 0.3158 BFGS: 9 15:53:53 -48.555336 0.3502 BFGS: 10 15:53:53 -48.564544 0.3771 BFGS: 11 15:53:53 -48.573662 0.3962 BFGS: 12 15:53:53 -48.582523 0.4069 BFGS: 13 15:53:53 -48.590902 0.4088 BFGS: 14 15:53:54 -48.598544 0.4033 BFGS: 15 15:53:54 -48.605279 0.3963 BFGS: 16 15:53:54 -48.611324 0.4028 BFGS: 17 15:53:54 -48.617430 0.4186 BFGS: 18 15:53:54 -48.622845 0.3720 BFGS: 19 15:53:54 -48.628645 0.3878 BFGS: 20 15:53:54 -48.636229 0.3911 BFGS: 21 15:53:54 -48.644057 0.3638 BFGS: 22 15:53:54 -48.650924 0.3184 BFGS: 23 15:53:54 -48.656469 0.2576 BFGS: 24 15:53:54 -48.660387 0.1826 BFGS: 25 15:53:54 -48.662334 0.0909 BFGS: 26 15:53:55 -48.662744 0.0667 BFGS: 27 15:53:55 -48.663809 0.0165 BFGS: 28 15:53:55 -48.664063 0.0065 BFGS: 29 15:53:55 -48.664093 0.0020 BFGS: 30 15:53:55 -48.664096 0.0013 BFGS: 31 15:53:55 -48.664096 0.0016 BFGS: 32 15:53:55 -48.664096 0.0013 BFGS: 33 15:53:55 -48.664096 0.0005 BFGS: 34 15:53:55 -48.664096 0.0001 BFGS: 35 15:53:55 -48.664096 0.0000 BFGS: 36 15:53:55 -48.664096 0.0000 BFGS: 37 15:53:55 -48.664096 0.0000 BFGS: 38 15:53:56 -48.664096 0.0000 Minimization converged after 38 steps. Maximum force component: 3.38695921825948e-11 eV/Angstrom Maximum stress component: 1.1323026645187849e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 3.33469164e-01] [0.00000000e+00 1.00000000e+00 6.66530836e-01] [6.66666667e-01 3.33333333e-01 6.66802497e-01] [6.66666667e-01 3.33333333e-01 9.99864169e-01] [3.33333333e-01 6.66666667e-01 1.35830519e-04] [3.33333333e-01 6.66666667e-01 3.33197503e-01]] cellpar = Cell([[2.4558644221862003, 4.32358396335082e-18, -2.4416601323424127e-16], [-1.2279322110931001, 2.126840977863642, -1.9785652877669203e-15], [-1.5486638287359643e-15, -1.232955020011658e-14, 10.24908050714451]]) forces = [[-5.11784094e-27 -4.07450895e-26 3.38695922e-11] [ 5.11739697e-27 4.07449730e-26 -3.38695922e-11] [-5.11804275e-27 -4.07446002e-26 3.38695922e-11] [ 5.11757187e-27 4.07446235e-26 -3.38695922e-11] [-5.11800239e-27 -4.07446235e-26 3.38695922e-11] [ 5.11800239e-27 4.07448099e-26 -3.38695922e-11]] stress = [-1.13230266e-10 -1.13230266e-10 -1.31385358e-11 -1.57989432e-25 -3.17754882e-27 -2.09164223e-25] energy per atom = -0.7163321969887733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0