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 16:01:06 -48.492261 0.316669 BFGS: 1 16:01:06 -48.495421 0.270438 BFGS: 2 16:01:07 -48.505942 0.213183 BFGS: 3 16:01:07 -48.506809 0.211161 BFGS: 4 16:01:07 -48.510851 0.208734 BFGS: 5 16:01:08 -48.519640 0.213130 BFGS: 6 16:01:08 -48.528256 0.220914 BFGS: 7 16:01:08 -48.537107 0.273469 BFGS: 8 16:01:09 -48.546160 0.315781 BFGS: 9 16:01:09 -48.555336 0.350203 BFGS: 10 16:01:09 -48.564544 0.377138 BFGS: 11 16:01:10 -48.573662 0.396235 BFGS: 12 16:01:10 -48.582523 0.406890 BFGS: 13 16:01:11 -48.590902 0.408807 BFGS: 14 16:01:11 -48.598544 0.403283 BFGS: 15 16:01:12 -48.605279 0.396256 BFGS: 16 16:01:12 -48.611324 0.402819 BFGS: 17 16:01:12 -48.617430 0.418631 BFGS: 18 16:01:13 -48.622845 0.372007 BFGS: 19 16:01:13 -48.628645 0.387831 BFGS: 20 16:01:13 -48.636229 0.391113 BFGS: 21 16:01:14 -48.644057 0.363821 BFGS: 22 16:01:14 -48.650924 0.318418 BFGS: 23 16:01:14 -48.656469 0.257645 BFGS: 24 16:01:15 -48.660387 0.182618 BFGS: 25 16:01:15 -48.662334 0.090915 BFGS: 26 16:01:15 -48.662744 0.066732 BFGS: 27 16:01:16 -48.663809 0.016474 BFGS: 28 16:01:16 -48.664063 0.006502 BFGS: 29 16:01:16 -48.664093 0.002018 BFGS: 30 16:01:17 -48.664096 0.001313 BFGS: 31 16:01:17 -48.664096 0.001585 BFGS: 32 16:01:17 -48.664096 0.001281 BFGS: 33 16:01:18 -48.664096 0.000520 BFGS: 34 16:01:18 -48.664096 0.000067 BFGS: 35 16:01:18 -48.664096 0.000007 BFGS: 36 16:01:18 -48.664096 0.000001 BFGS: 37 16:01:19 -48.664096 0.000000 BFGS: 38 16:01:19 -48.664096 0.000000 Minimization converged after 38 steps. Maximum force component: 3.387202909411799e-11 eV/Angstrom Maximum stress component: 1.1322933216400128e-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([[2.4558644221862016, 3.0370812815833083e-18, -1.9658562533395327e-16], [-1.2279322110931008, 2.1268409778636412, -2.026145675669041e-15], [-1.299417859667047e-15, -1.2473452427464463e-14, 10.24908050714451]]) forces = [[-4.29442617e-27 -4.12233684e-26 3.38720291e-11] [ 4.29415710e-27 4.12234150e-26 -3.38720291e-11] [-4.29458761e-27 -4.12230421e-26 3.38720291e-11] [ 4.29413019e-27 4.12234150e-26 -3.38720291e-11] [-4.29441272e-27 -4.12233917e-26 3.38720291e-11] [ 4.29407637e-27 4.12234150e-26 -3.38720291e-11]] stress = [-1.13229332e-10 -1.13229332e-10 -1.31385244e-11 -1.57436186e-25 -4.13368910e-27 1.45897060e-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