element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 14:28:34 -96.986184 0.1977 BFGS: 1 14:28:34 -96.987736 0.1814 BFGS: 2 14:28:34 -97.000871 0.1373 BFGS: 3 14:28:35 -97.001694 0.1380 BFGS: 4 14:28:35 -97.017561 0.1480 BFGS: 5 14:28:35 -97.033659 0.1570 BFGS: 6 14:28:35 -97.050641 0.1667 BFGS: 7 14:28:35 -97.066758 0.1761 BFGS: 8 14:28:35 -97.086562 0.1827 BFGS: 9 14:28:35 -97.106039 0.1876 BFGS: 10 14:28:36 -97.125393 0.1903 BFGS: 11 14:28:36 -97.144428 0.1898 BFGS: 12 14:28:36 -97.162849 0.1854 BFGS: 13 14:28:36 -97.180238 0.1755 BFGS: 14 14:28:36 -97.196025 0.1764 BFGS: 15 14:28:36 -97.209473 0.2027 BFGS: 16 14:28:36 -97.219748 0.2246 BFGS: 17 14:28:36 -97.226306 0.2407 BFGS: 18 14:28:37 -97.229778 0.2477 BFGS: 19 14:28:37 -97.231539 0.2402 BFGS: 20 14:28:37 -97.235059 0.2087 BFGS: 21 14:28:37 -97.238488 0.1676 BFGS: 22 14:28:37 -97.241353 0.1279 BFGS: 23 14:28:37 -97.243562 0.0912 BFGS: 24 14:28:37 -97.244847 0.0542 BFGS: 25 14:28:38 -97.245037 0.0304 BFGS: 26 14:28:38 -97.245138 0.0276 BFGS: 27 14:28:38 -97.245353 0.0050 BFGS: 28 14:28:38 -97.245359 0.0036 BFGS: 29 14:28:38 -97.245361 0.0013 BFGS: 30 14:28:38 -97.245361 0.0002 BFGS: 31 14:28:38 -97.245361 0.0000 BFGS: 32 14:28:39 -97.245361 0.0000 BFGS: 33 14:28:39 -97.245361 0.0000 BFGS: 34 14:28:39 -97.245361 0.0000 BFGS: 35 14:28:39 -97.245361 0.0000 Minimization converged after 35 steps. Maximum force component: 3.4326770958241446e-09 eV/Angstrom Maximum stress component: 1.1198432934863653e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.25 ] [0. 0. 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33333333 0.66666667 0.85790461] [0.66666667 0.33333333 0.35790461] [0.66666667 0.33333333 0.14209539] [0.33333333 0.66666667 0.64209539] [0.33333333 0.66666667 0.14214748] [0.66666667 0.33333333 0.64214748] [0.66666667 0.33333333 0.85785252] [0.33333333 0.66666667 0.35785252]] cellpar = Cell([[2.4591642764732353, -5.650053935581205e-18, 1.3053832121661792e-16], [-1.2295821382366177, 2.129698735505001, 2.4292375861769817e-15], [1.882401001511458e-15, 3.892883274606261e-14, 31.377895605888593]]) forces = [[-1.61661546e-31 1.03679862e-47 8.05755050e-33] [ 1.61661546e-31 -3.71425555e-49 8.58138152e-48] [-3.23323093e-31 2.80006012e-31 4.02877525e-32] [ 1.29329237e-30 -8.40018036e-31 -3.22302020e-32] [-1.93900811e-25 -4.00992237e-24 -3.23212685e-09] [-1.93898467e-25 -4.00992251e-24 -3.23212685e-09] [ 1.93899841e-25 4.00992181e-24 3.23212685e-09] [ 1.93899760e-25 4.00992307e-24 3.23212685e-09] [-2.05929981e-25 -4.25873489e-24 -3.43267710e-09] [-2.05931517e-25 -4.25873391e-24 -3.43267710e-09] [ 2.05929981e-25 4.25873489e-24 3.43267710e-09] [ 2.05931678e-25 4.25873363e-24 3.43267710e-09]] stress = [ 1.11984329e-10 1.11984329e-10 -1.63913536e-11 -6.43993950e-26 -1.01689791e-25 -2.86911607e-26] energy per atom = -0.7900548262349053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0