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 17:44:30 -96.986184 0.197733 BFGS: 1 17:44:30 -96.987736 0.181406 BFGS: 2 17:44:30 -97.000871 0.137338 BFGS: 3 17:44:31 -97.001694 0.138020 BFGS: 4 17:44:31 -97.017561 0.148003 BFGS: 5 17:44:31 -97.033659 0.157027 BFGS: 6 17:44:32 -97.050641 0.166736 BFGS: 7 17:44:32 -97.066758 0.176144 BFGS: 8 17:44:32 -97.086562 0.182704 BFGS: 9 17:44:33 -97.106039 0.187648 BFGS: 10 17:44:33 -97.125393 0.190282 BFGS: 11 17:44:34 -97.144428 0.189848 BFGS: 12 17:44:34 -97.162849 0.185358 BFGS: 13 17:44:34 -97.180238 0.175490 BFGS: 14 17:44:34 -97.196025 0.176362 BFGS: 15 17:44:34 -97.209473 0.202738 BFGS: 16 17:44:35 -97.219748 0.224617 BFGS: 17 17:44:35 -97.226306 0.240703 BFGS: 18 17:44:35 -97.229778 0.247671 BFGS: 19 17:44:35 -97.231539 0.240150 BFGS: 20 17:44:35 -97.235059 0.208724 BFGS: 21 17:44:36 -97.238488 0.167553 BFGS: 22 17:44:36 -97.241353 0.127928 BFGS: 23 17:44:36 -97.243562 0.091233 BFGS: 24 17:44:37 -97.244847 0.054205 BFGS: 25 17:44:37 -97.245037 0.030364 BFGS: 26 17:44:37 -97.245138 0.027568 BFGS: 27 17:44:37 -97.245353 0.004963 BFGS: 28 17:44:38 -97.245359 0.003595 BFGS: 29 17:44:38 -97.245361 0.001272 BFGS: 30 17:44:38 -97.245361 0.000182 BFGS: 31 17:44:38 -97.245361 0.000011 BFGS: 32 17:44:39 -97.245361 0.000003 BFGS: 33 17:44:39 -97.245361 0.000001 BFGS: 34 17:44:39 -97.245361 0.000000 BFGS: 35 17:44:39 -97.245361 0.000000 Minimization converged after 35 steps. Maximum force component: 3.43269727254671e-09 eV/Angstrom Maximum stress component: 1.1198313381459506e-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([[2.459164276473235, -2.4355585416546043e-18, -1.2176399761362117e-17], [-1.2295821382366174, 2.1296987355050003, -1.8431918255928037e-15], [-2.9298473224675727e-16, -2.872688724397952e-14, 31.37789560588856]]) forces = [[ 1.61661546e-31 -1.18188851e-46 1.28920808e-31] [ 3.23323093e-31 -2.80006012e-31 2.41536538e-46] [-4.04153866e-31 1.40003006e-31 2.57841616e-31] [ 8.08307732e-32 -1.40003006e-31 -5.15683232e-31] [ 3.01772387e-26 2.95907447e-24 -3.23214543e-09] [ 3.01814419e-26 2.95907279e-24 -3.23214543e-09] [-3.01785421e-26 -2.95907446e-24 3.23214543e-09] [-3.01814419e-26 -2.95907055e-24 3.23214543e-09] [ 3.20523566e-26 3.14268030e-24 -3.43269727e-09] [ 3.20514675e-26 3.14268072e-24 -3.43269727e-09] [-3.20522758e-26 -3.14268044e-24 3.43269727e-09] [-3.20516292e-26 -3.14268044e-24 3.43269727e-09]] stress = [ 1.11983134e-10 1.11983134e-10 -1.63914407e-11 8.35620323e-26 9.15158191e-27 2.50370096e-26] energy per atom = -0.7900548262349089 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0