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 10:53:46 -48.492261 0.316669 BFGS: 1 10:53:46 -48.495421 0.270438 BFGS: 2 10:53:47 -48.505942 0.213183 BFGS: 3 10:53:48 -48.506809 0.211161 BFGS: 4 10:53:49 -48.510851 0.208734 BFGS: 5 10:53:49 -48.519640 0.213130 BFGS: 6 10:53:50 -48.528256 0.220914 BFGS: 7 10:53:51 -48.537107 0.273469 BFGS: 8 10:53:52 -48.546160 0.315781 BFGS: 9 10:53:53 -48.555336 0.350203 BFGS: 10 10:53:54 -48.564544 0.377138 BFGS: 11 10:53:54 -48.573662 0.396235 BFGS: 12 10:53:55 -48.582523 0.406890 BFGS: 13 10:53:56 -48.590902 0.408807 BFGS: 14 10:53:57 -48.598544 0.403283 BFGS: 15 10:53:58 -48.605279 0.396256 BFGS: 16 10:53:58 -48.611324 0.402819 BFGS: 17 10:53:59 -48.617430 0.418631 BFGS: 18 10:54:00 -48.622845 0.372007 BFGS: 19 10:54:01 -48.628645 0.387831 BFGS: 20 10:54:01 -48.636229 0.391113 BFGS: 21 10:54:02 -48.644057 0.363821 BFGS: 22 10:54:03 -48.650924 0.318418 BFGS: 23 10:54:03 -48.656469 0.257645 BFGS: 24 10:54:04 -48.660387 0.182618 BFGS: 25 10:54:05 -48.662334 0.090915 BFGS: 26 10:54:06 -48.662744 0.066732 BFGS: 27 10:54:06 -48.663809 0.016474 BFGS: 28 10:54:07 -48.664063 0.006502 BFGS: 29 10:54:08 -48.664093 0.002018 BFGS: 30 10:54:09 -48.664096 0.001313 BFGS: 31 10:54:09 -48.664096 0.001585 BFGS: 32 10:54:10 -48.664096 0.001281 BFGS: 33 10:54:11 -48.664096 0.000520 BFGS: 34 10:54:11 -48.664096 0.000067 BFGS: 35 10:54:12 -48.664096 0.000007 BFGS: 36 10:54:13 -48.664096 0.000001 BFGS: 37 10:54:13 -48.664096 0.000000 BFGS: 38 10:54:14 -48.664096 0.000000 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