SYSTEM = oxoldfisfsbf PREC=Accurate EDIFF=1E-6 #energy convergence criterion ISMEAR = 0 #gaussian SIGMA=0.02 #smearing width in eV ISPIN=2 LORBIT=11 IBRION=2 #(1: quasi-Newton, 2: conjugate gradient, 5/6: phonon frequencies (6 for symmetry considerations) NSW=200 POTIM=0.13 EDIFFG=-1E-2 ISIF=2 NPAR=4