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 10:45:47 -96.986184 0.197733 BFGS: 1 10:45:48 -96.987736 0.181406 BFGS: 2 10:45:49 -97.000871 0.137338 BFGS: 3 10:45:50 -97.001694 0.138020 BFGS: 4 10:45:51 -97.017561 0.148003 BFGS: 5 10:45:52 -97.033659 0.157027 BFGS: 6 10:45:54 -97.050641 0.166736 BFGS: 7 10:45:55 -97.066758 0.176144 BFGS: 8 10:45:56 -97.086562 0.182704 BFGS: 9 10:45:57 -97.106039 0.187648 BFGS: 10 10:45:59 -97.125393 0.190282 BFGS: 11 10:46:00 -97.144428 0.189848 BFGS: 12 10:46:01 -97.162849 0.185358 BFGS: 13 10:46:02 -97.180238 0.175490 BFGS: 14 10:46:03 -97.196025 0.176362 BFGS: 15 10:46:04 -97.209473 0.202738 BFGS: 16 10:46:06 -97.219748 0.224617 BFGS: 17 10:46:07 -97.226306 0.240703 BFGS: 18 10:46:08 -97.229778 0.247671 BFGS: 19 10:46:09 -97.231539 0.240150 BFGS: 20 10:46:10 -97.235059 0.208724 BFGS: 21 10:46:11 -97.238488 0.167553 BFGS: 22 10:46:13 -97.241353 0.127928 BFGS: 23 10:46:14 -97.243562 0.091233 BFGS: 24 10:46:15 -97.244847 0.054205 BFGS: 25 10:46:17 -97.245037 0.030364 BFGS: 26 10:46:18 -97.245138 0.027568 BFGS: 27 10:46:19 -97.245353 0.004963 BFGS: 28 10:46:21 -97.245359 0.003595 BFGS: 29 10:46:22 -97.245361 0.001272 BFGS: 30 10:46:24 -97.245361 0.000182 BFGS: 31 10:46:25 -97.245361 0.000011 BFGS: 32 10:46:26 -97.245361 0.000003 BFGS: 33 10:46:27 -97.245361 0.000001 BFGS: 34 10:46:29 -97.245361 0.000000 BFGS: 35 10:46:30 -97.245361 0.000000 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