element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:14:36 -111.489624 2.8161 BFGS: 1 16:14:36 -111.637455 1.8737 BFGS: 2 16:14:36 -111.708642 0.5212 BFGS: 3 16:14:36 -111.714337 0.4932 BFGS: 4 16:14:36 -111.737862 0.3496 BFGS: 5 16:14:36 -111.754122 0.3068 BFGS: 6 16:14:36 -111.766735 0.2570 BFGS: 7 16:14:37 -111.773699 0.0971 BFGS: 8 16:14:37 -111.774726 0.0651 BFGS: 9 16:14:37 -111.775123 0.0663 BFGS: 10 16:14:37 -111.775364 0.0656 BFGS: 11 16:14:37 -111.775929 0.0602 BFGS: 12 16:14:37 -111.776758 0.0736 BFGS: 13 16:14:37 -111.777844 0.0818 BFGS: 14 16:14:37 -111.778569 0.0488 BFGS: 15 16:14:37 -111.778816 0.0403 BFGS: 16 16:14:37 -111.778892 0.0347 BFGS: 17 16:14:37 -111.778985 0.0304 BFGS: 18 16:14:37 -111.779164 0.0376 BFGS: 19 16:14:37 -111.779407 0.0411 BFGS: 20 16:14:37 -111.779589 0.0247 BFGS: 21 16:14:37 -111.779641 0.0063 BFGS: 22 16:14:38 -111.779646 0.0008 BFGS: 23 16:14:38 -111.779646 0.0002 BFGS: 24 16:14:38 -111.779646 0.0002 BFGS: 25 16:14:38 -111.779646 0.0001 BFGS: 26 16:14:38 -111.779646 0.0001 BFGS: 27 16:14:38 -111.779646 0.0001 BFGS: 28 16:14:38 -111.779646 0.0001 BFGS: 29 16:14:38 -111.779646 0.0001 BFGS: 30 16:14:38 -111.779646 0.0000 BFGS: 31 16:14:38 -111.779646 0.0000 BFGS: 32 16:14:38 -111.779646 0.0000 BFGS: 33 16:14:38 -111.779646 0.0000 BFGS: 34 16:14:38 -111.779646 0.0000 BFGS: 35 16:14:38 -111.779646 0.0000 Minimization converged after 35 steps. Maximum force component: 5.205133411141376e-09 eV/Angstrom Maximum stress component: 2.938424733923139e-10 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'] basis = [[5.55916776e-02 0.00000000e+00 1.18832485e-01] [9.44408322e-01 1.88447507e-35 8.81167515e-01] [5.55591678e-01 5.00000000e-01 1.18832485e-01] [4.44408322e-01 5.00000000e-01 8.81167515e-01] [5.56929811e-01 3.76895014e-35 3.46652821e-01] [4.43070189e-01 0.00000000e+00 6.53347179e-01] [5.69298111e-02 5.00000000e-01 3.46652821e-01] [9.43070189e-01 5.00000000e-01 6.53347179e-01] [2.15090567e-01 1.13068504e-34 9.43322670e-01] [7.84909433e-01 0.00000000e+00 5.66773300e-02] [7.15090567e-01 5.00000000e-01 9.43322670e-01] [2.84909433e-01 5.00000000e-01 5.66773300e-02] [7.28635949e-01 0.00000000e+00 4.21356103e-01] [2.71364051e-01 5.65342521e-35 5.78643897e-01] [2.28635949e-01 5.00000000e-01 4.21356103e-01] [7.71364051e-01 5.00000000e-01 5.78643897e-01]] cellpar = Cell([[9.161995549807862, -3.5189861834000366e-21, 0.07076091833101937], [-1.1523974466737042e-21, 2.5549952553357467, -2.86856428471883e-19], [0.5376124941906668, -4.629947008878127e-19, 4.144689504016592]]) forces = [[ 8.24836272e-10 -4.72544756e-28 4.22685634e-09] [-8.24836272e-10 4.72544756e-28 -4.22685634e-09] [ 8.24836272e-10 -4.72544756e-28 4.22685634e-09] [-8.24836272e-10 4.72544756e-28 -4.22685634e-09] [-3.53367733e-09 -5.83471364e-28 5.20513341e-09] [ 3.53367733e-09 5.83471364e-28 -5.20513341e-09] [-3.53367733e-09 -5.83597335e-28 5.20513341e-09] [ 3.53367733e-09 5.83565842e-28 -5.20513341e-09] [-7.04598775e-10 3.15216662e-28 -2.82324443e-09] [ 7.04598775e-10 -3.15342633e-28 2.82324443e-09] [-7.04598775e-10 3.15279647e-28 -2.82324443e-09] [ 7.04598775e-10 -3.15216662e-28 2.82324443e-09] [-1.30092702e-09 1.94262416e-28 -1.74250367e-09] [ 1.30092702e-09 -1.94136445e-28 1.74250367e-09] [-1.30092702e-09 1.94388387e-28 -1.74250367e-09] [ 1.30092702e-09 -1.94136445e-28 1.74250367e-09]] stress = [-3.37498221e-11 -2.93842473e-10 -1.97150807e-10 -5.23426446e-32 -1.10437316e-10 -5.97154769e-33] energy per atom = -6.986227872895234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0