element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: DUNN_WenTadmor_2019v2_C__MO_956135237832_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 15:48:07 -328.856080 0.3846 BFGS: 1 15:48:09 -328.872330 0.3798 BFGS: 2 15:48:10 -328.910406 0.3499 BFGS: 3 15:48:11 -328.917847 0.3383 BFGS: 4 15:48:12 -328.948049 0.2899 BFGS: 5 15:48:14 -328.976092 0.2408 BFGS: 6 15:48:15 -329.002745 0.2000 BFGS: 7 15:48:16 -329.026937 0.1888 BFGS: 8 15:48:17 -329.046798 0.1635 BFGS: 9 15:48:19 -329.059881 0.1128 BFGS: 10 15:48:20 -329.063489 0.0563 BFGS: 11 15:48:23 -329.064244 0.0471 BFGS: 12 15:48:24 -329.065187 0.0273 BFGS: 13 15:48:25 -329.065434 0.0269 BFGS: 14 15:48:26 -329.065736 0.0252 BFGS: 15 15:48:27 -329.065904 0.0268 BFGS: 16 15:48:28 -329.066063 0.0286 BFGS: 17 15:48:29 -329.066166 0.0286 BFGS: 18 15:48:30 -329.066231 0.0272 BFGS: 19 15:48:32 -329.066277 0.0253 BFGS: 20 15:48:33 -329.066331 0.0232 BFGS: 21 15:48:36 -329.066411 0.0207 BFGS: 22 15:48:37 -329.066537 0.0201 BFGS: 23 15:48:38 -329.066731 0.0276 BFGS: 24 15:48:39 -329.066986 0.0278 BFGS: 25 15:48:40 -329.067208 0.0173 BFGS: 26 15:48:42 -329.067305 0.0058 BFGS: 27 15:48:43 -329.067323 0.0019 BFGS: 28 15:48:44 -329.067325 0.0006 BFGS: 29 15:48:45 -329.067325 0.0004 BFGS: 30 15:48:46 -329.067325 0.0002 BFGS: 31 15:48:47 -329.067325 0.0001 BFGS: 32 15:48:48 -329.067325 0.0000 BFGS: 33 15:48:49 -329.067325 0.0000 BFGS: 34 15:48:50 -329.067325 0.0000 BFGS: 35 15:48:51 -329.067325 0.0000 BFGS: 36 15:48:52 -329.067325 0.0000 BFGS: 37 15:48:53 -329.067325 0.0000 BFGS: 38 15:48:54 -329.067325 0.0000 Minimization converged after 38 steps. Maximum force component: 3.410946063177727e-09 eV/Angstrom Maximum stress component: 2.1667619491673177e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.51307265e-31 7.09875597e-31 5.17816287e-01] [0.00000000e+00 1.01663372e-16 4.82183713e-01] [6.66666667e-01 3.33333333e-01 8.51149620e-01] [6.66666667e-01 3.33333333e-01 8.15517047e-01] [3.33333333e-01 6.66666667e-01 1.84482953e-01] [3.33333333e-01 6.66666667e-01 1.48850380e-01] [4.54253024e-31 9.27868891e-31 6.72655953e-01] [0.00000000e+00 4.47165731e-31 3.27344047e-01] [6.66666667e-01 3.33333333e-01 5.98928625e-03] [6.66666667e-01 3.33333333e-01 6.60677380e-01] [3.33333333e-01 6.66666667e-01 3.39322620e-01] [3.33333333e-01 6.66666667e-01 9.94010714e-01] [4.57335353e-31 9.55816749e-31 7.08357194e-01] [0.00000000e+00 3.94064800e-31 2.91642806e-01] [6.66666667e-01 3.33333333e-01 4.16905272e-02] [6.66666667e-01 3.33333333e-01 6.24976139e-01] [3.33333333e-01 6.66666667e-01 3.75023861e-01] [3.33333333e-01 6.66666667e-01 9.58309473e-01] [5.23835126e-31 1.04524990e-30 7.67844723e-01] [0.00000000e+00 3.13016011e-31 2.32155277e-01] [6.66666667e-01 3.33333333e-01 1.01178057e-01] [6.66666667e-01 3.33333333e-01 5.65488610e-01] [3.33333333e-01 6.66666667e-01 4.34511390e-01] [3.33333333e-01 6.66666667e-01 8.98821943e-01] [5.70223194e-31 1.12350390e-30 8.03581652e-01] [0.00000000e+00 2.55722902e-31 1.96418348e-01] [6.66666667e-01 3.33333333e-01 1.36914985e-01] [6.66666667e-01 3.33333333e-01 5.29751682e-01] [3.33333333e-01 6.66666667e-01 4.70248318e-01] [3.33333333e-01 6.66666667e-01 8.63085015e-01] [6.69424649e-31 1.28560148e-30 9.10315167e-01] [0.00000000e+00 1.27861451e-31 8.96848331e-02] [6.66666667e-01 3.33333333e-01 2.43648500e-01] [6.66666667e-01 3.33333333e-01 4.23018166e-01] [3.33333333e-01 6.66666667e-01 5.76981834e-01] [3.33333333e-01 6.66666667e-01 7.56351500e-01] [6.49888031e-31 1.31913891e-30 9.46815443e-01] [0.00000000e+00 7.12670383e-32 5.31845574e-02] [6.66666667e-01 3.33333333e-01 2.80148776e-01] [6.66666667e-01 3.33333333e-01 3.86517891e-01] [3.33333333e-01 6.66666667e-01 6.13482109e-01] [3.33333333e-01 6.66666667e-01 7.19851224e-01]] cellpar = Cell([[2.546310152526446, 3.4573372323570854e-18, -1.8912259612017118e-18], [-1.273155076263223, 2.2051692780021335, -5.6507797106214036e-18], [-3.2671429460032776e-17, -1.3138730863513968e-16, 43.67521383505532]]) forces = [[ 1.84422534e-27 7.41762707e-27 -2.46569407e-09] [-1.84424975e-27 -7.41764519e-27 2.46569407e-09] [ 1.84427765e-27 7.41759687e-27 -2.46569407e-09] [-1.84422185e-27 -7.41769351e-27 2.46569407e-09] [ 1.84423580e-27 7.41769351e-27 -2.46569407e-09] [-1.84419396e-27 -7.41764519e-27 2.46569407e-09] [-2.55176800e-27 -1.02610353e-26 3.41094606e-09] [ 2.55152563e-27 1.02610353e-26 -3.41094606e-09] [-2.55167035e-27 -1.02609870e-26 3.41094606e-09] [ 2.55160758e-27 1.02611199e-26 -3.41094606e-09] [-2.55176800e-27 -1.02610353e-26 3.41094606e-09] [ 2.55154481e-27 1.02610353e-26 -3.41094606e-09] [ 1.05809047e-28 4.26037373e-28 -1.41613512e-10] [-1.05878793e-28 -4.26109855e-28 1.41613512e-10] [ 1.05795098e-28 4.26061534e-28 -1.41613512e-10] [-1.05791610e-28 -4.26091735e-28 1.41613512e-10] [ 1.05697453e-28 4.26085695e-28 -1.41613512e-10] [-1.05809047e-28 -4.26085695e-28 1.41613512e-10] [-7.35742472e-28 -2.95821614e-27 9.83373768e-10] [ 7.35700625e-28 2.95821614e-27 -9.83373768e-10] [-7.35700625e-28 -2.95821614e-27 9.83373768e-10] [ 7.35501849e-28 2.95819802e-27 -9.83373768e-10] [-7.35763396e-28 -2.95820406e-27 9.83373768e-10] [ 7.35523317e-28 2.95821614e-27 -9.83373768e-10] [ 1.89576010e-27 7.62464777e-27 -2.53455319e-09] [-1.89607396e-27 -7.62464777e-27 2.53455319e-09] [ 1.89581590e-27 7.62459945e-27 -2.53455319e-09] [-1.89587170e-27 -7.62464777e-27 2.53455319e-09] [ 1.89595539e-27 7.62459945e-27 -2.53455319e-09] [-1.89584380e-27 -7.62469609e-27 2.53455319e-09] [-1.72411673e-28 -6.93356859e-28 2.30498820e-10] [ 1.72341927e-28 6.93260217e-28 -2.30498820e-10] [-1.72341927e-28 -6.93356859e-28 2.30498820e-10] [ 1.72286130e-28 6.93356859e-28 -2.30498820e-10] [-1.72383775e-28 -6.93525984e-28 2.30498820e-10] [ 1.72383775e-28 6.93211895e-28 -2.30498820e-10] [-5.31362621e-28 -2.13727788e-27 7.10456847e-10] [ 5.31376571e-28 2.13727788e-27 -7.10456847e-10] [-5.31432367e-28 -2.13725371e-27 7.10456847e-10] [ 5.31404469e-28 2.13730204e-27 -7.10456847e-10] [-5.31404469e-28 -2.13725371e-27 7.10456847e-10] [ 5.31376571e-28 2.13730204e-27 -7.10456847e-10]] stress = [ 1.75224949e-12 1.75224949e-12 -2.16676195e-11 -1.87945000e-27 3.13740020e-27 -3.88562538e-28] energy per atom = -0.47237783038882175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0