element(s): ['Ti'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0022', '1.5915662'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.0022, 0, 0], [-1.5011, 2.5999814672416, 0], [0, 0, 4.7782]] ========================================= Step Time Energy fmax BFGS: 0 11:18:54 -9.707241 0.666265 BFGS: 1 11:18:54 -9.723322 0.513188 BFGS: 2 11:18:54 -9.745155 0.060116 BFGS: 3 11:18:55 -9.745382 0.005966 BFGS: 4 11:18:55 -9.745383 0.003915 BFGS: 5 11:18:55 -9.745384 0.004065 BFGS: 6 11:18:55 -9.745385 0.002571 BFGS: 7 11:18:55 -9.745385 0.000898 BFGS: 8 11:18:56 -9.745385 0.000117 BFGS: 9 11:18:56 -9.745385 0.000009 BFGS: 10 11:18:56 -9.745385 0.000001 BFGS: 11 11:18:56 -9.745385 0.000000 BFGS: 12 11:18:56 -9.745385 0.000000 Minimization converged after 12 steps. Maximum force component: 3.630408623413344e-32 eV/Angstrom Maximum stress component: 2.832339137142512e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.9453373891479457, -6.0269082164075826e-18, 1.6119707424568665e-36], [-1.4726686945739729, 2.5507370017182547, -1.968600199264353e-36], [1.1097633921197405e-35, 4.446359068906737e-37, 4.687408041252854]]) forces = [[-3.63040862e-32 2.09601740e-32 -2.94226295e-68] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.60966441e-11 1.60966441e-11 2.83233914e-11 -3.00682959e-34 7.43997373e-35 -6.97921569e-27] energy per atom = -4.872692726145389 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0