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: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== 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 15:28:52 -117.905301 0.398505 BFGS: 1 15:28:52 -117.914511 0.229785 BFGS: 2 15:28:52 -117.919114 0.213704 BFGS: 3 15:28:52 -117.920850 0.197117 BFGS: 4 15:28:52 -117.922596 0.167997 BFGS: 5 15:28:52 -117.923825 0.139030 BFGS: 6 15:28:52 -117.926176 0.111549 BFGS: 7 15:28:52 -117.927702 0.076790 BFGS: 8 15:28:52 -117.928188 0.019012 BFGS: 9 15:28:52 -117.928226 0.002210 BFGS: 10 15:28:52 -117.928227 0.000457 BFGS: 11 15:28:52 -117.928227 0.000375 BFGS: 12 15:28:52 -117.928227 0.000354 BFGS: 13 15:28:52 -117.928227 0.000285 BFGS: 14 15:28:52 -117.928227 0.000399 BFGS: 15 15:28:52 -117.928227 0.000299 BFGS: 16 15:28:52 -117.928227 0.000090 BFGS: 17 15:28:52 -117.928227 0.000009 BFGS: 18 15:28:52 -117.928227 0.000000 BFGS: 19 15:28:52 -117.928227 0.000000 BFGS: 20 15:28:52 -117.928227 0.000000 Minimization converged after 20 steps. Maximum force component: 1.0075158626331672e-09 eV/Angstrom Maximum stress component: 1.5412442454395532e-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'] basis = [[0.00000000e+00 8.98109061e-36 4.68750000e-02] [0.00000000e+00 0.00000000e+00 5.46875000e-01] [7.16166920e-36 2.36326362e-35 9.53125000e-01] [0.00000000e+00 7.03777164e-36 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([[2.5212787152275995, -7.040204616373454e-20, 6.19616436779238e-36], [-1.2606393576137997, 2.1834914174080913, 1.2370563588408694e-35], [4.2232113190285485e-35, 1.2236952550001311e-34, 16.46892360437826]]) forces = [[ 2.59282576e-45 2.87078503e-31 1.00751586e-09] [ 2.07181064e-32 -3.58848128e-32 1.00751586e-09] [-1.65744851e-31 2.87078503e-31 -1.00751586e-09] [-9.32314786e-32 1.61481658e-31 -1.00751586e-09] [ 2.07181064e-31 -3.58848128e-31 -6.04864804e-10] [-1.65744851e-30 8.61235508e-31 -6.04864804e-10] [-4.97234552e-31 5.74157005e-31 6.04864804e-10] [ 9.11596679e-31 -4.30617754e-31 6.04864804e-10] [-2.07181064e-31 -2.15308877e-31 5.05091510e-10] [-4.14362127e-31 3.75300782e-45 5.05091510e-10] [-2.48617276e-31 4.30617754e-31 -5.05091510e-10] [ 4.97234552e-31 2.87078503e-31 -5.05091510e-10] [-1.36739502e-30 7.17696257e-32 4.81908808e-10] [ 1.40883123e-30 -1.29185326e-30 4.81908808e-10] [ 1.26380449e-30 -4.66502567e-31 -4.81908808e-10] [-9.11596679e-31 7.17696257e-31 -4.81908808e-10]] stress = [ 1.15045934e-11 1.15045934e-11 -1.54124425e-11 -3.65622134e-33 6.33276112e-33 2.71472437e-29] energy per atom = -7.370514209744394 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0