element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 17:49:29 -87.598347 2.229746 BFGS: 1 17:49:29 -87.809078 2.141936 BFGS: 2 17:49:29 -88.117667 2.023379 BFGS: 3 17:49:29 -88.409084 1.917264 BFGS: 4 17:49:29 -88.685710 1.821906 BFGS: 5 17:49:30 -88.948008 1.724657 BFGS: 6 17:49:30 -89.196065 1.627279 BFGS: 7 17:49:30 -89.429971 1.530713 BFGS: 8 17:49:30 -89.649880 1.435461 BFGS: 9 17:49:30 -89.855999 1.341786 BFGS: 10 17:49:30 -90.048566 1.249821 BFGS: 11 17:49:30 -90.227835 1.159627 BFGS: 12 17:49:30 -90.394068 1.073329 BFGS: 13 17:49:30 -90.547525 0.989628 BFGS: 14 17:49:30 -90.688467 0.907569 BFGS: 15 17:49:30 -90.817150 0.827121 BFGS: 16 17:49:31 -90.933825 0.748253 BFGS: 17 17:49:31 -91.038739 0.670938 BFGS: 18 17:49:31 -91.132137 0.595149 BFGS: 19 17:49:31 -91.214256 0.520861 BFGS: 20 17:49:31 -91.285332 0.448050 BFGS: 21 17:49:32 -91.345595 0.376692 BFGS: 22 17:49:32 -91.395273 0.306765 BFGS: 23 17:49:32 -91.434591 0.238247 BFGS: 24 17:49:32 -91.463772 0.171121 BFGS: 25 17:49:32 -91.483039 0.105372 BFGS: 26 17:49:32 -91.492620 0.040998 BFGS: 27 17:49:33 -91.493869 0.018907 BFGS: 28 17:49:33 -91.493890 0.019461 BFGS: 29 17:49:33 -91.493997 0.019386 BFGS: 30 17:49:34 -91.494017 0.017484 BFGS: 31 17:49:34 -91.494037 0.014829 BFGS: 32 17:49:35 -91.494070 0.011487 BFGS: 33 17:49:35 -91.494143 0.010737 BFGS: 34 17:49:35 -91.494241 0.010649 BFGS: 35 17:49:35 -91.494318 0.006602 BFGS: 36 17:49:35 -91.494341 0.003201 BFGS: 37 17:49:35 -91.494344 0.001731 BFGS: 38 17:49:35 -91.494344 0.000948 BFGS: 39 17:49:35 -91.494344 0.000357 BFGS: 40 17:49:35 -91.494344 0.000042 BFGS: 41 17:49:35 -91.494344 0.000012 BFGS: 42 17:49:35 -91.494344 0.000004 BFGS: 43 17:49:35 -91.494344 0.000001 BFGS: 44 17:49:35 -91.494344 0.000000 BFGS: 45 17:49:35 -91.494344 0.000000 BFGS: 46 17:49:35 -91.494344 0.000000 BFGS: 47 17:49:36 -91.494344 0.000000 BFGS: 48 17:49:36 -91.494344 0.000000 Minimization converged after 48 steps. Maximum force component: 7.423355485869366e-09 eV/Angstrom Maximum stress component: 2.682628517115082e-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 = [[1.13214170e-34 0.00000000e+00 4.68750000e-02] [5.56209729e-35 4.07173782e-35 5.46875000e-01] [0.00000000e+00 0.00000000e+00 9.53125000e-01] [5.01658786e-35 0.00000000e+00 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.7308638767907523, 2.4603891625390626e-18, -7.170401357225993e-20], [-1.3654319383953761, 2.3649974915780483, -1.434080271444548e-19], [-4.696986824474495e-19, -1.3559033037452385e-18, 17.837928147375862]]) forces = [[-1.43696856e-29 -4.15335331e-29 5.47427548e-10] [-1.45029915e-29 -4.15747151e-29 5.47427548e-10] [ 1.44594470e-29 4.13780619e-29 -5.47427548e-10] [ 1.45267680e-29 4.15724009e-29 -5.47427548e-10] [-1.56510252e-28 -4.51611841e-28 5.94129357e-09] [-1.56600013e-28 -4.51534106e-28 5.94129357e-09] [ 1.56667334e-28 4.51611841e-28 -5.94129357e-09] [ 1.56510252e-28 4.51495238e-28 -5.94129357e-09] [ 1.94944644e-28 5.64551110e-28 -7.42335549e-09] [ 1.96096114e-28 5.63800476e-28 -7.42335549e-09] [-1.94772134e-28 -5.64849906e-28 7.42335549e-09] [-1.96096114e-28 -5.63800476e-28 7.42335549e-09] [ 9.48261433e-29 2.74257734e-28 -3.60806685e-09] [ 9.49607853e-29 2.74335470e-28 -3.60806685e-09] [-9.48261433e-29 -2.74335470e-28 3.60806685e-09] [-9.52300693e-29 -2.74024527e-28 3.60806685e-09]] stress = [-1.00878503e-10 -1.00878503e-10 2.68262852e-10 4.71672195e-26 1.63392041e-26 1.79067548e-26] energy per atom = -5.718396512969074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0