&CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , outdir = './OUT', pseudo_dir = '../', prefix = 'KO2', etot_conv_thr = 1.0d-5 , forc_conv_thr = 1.0d-5 , tstress = .true. , tprnfor = .true. , wf_collect=.true., / &SYSTEM ibrav = 0, celldm(1) = 7.503160568, nat = 6, ntyp = 2 , ecutwfc = 45, ecutrho = 250, nspin = 2, starting_magnetization(1)=0.0, starting_magnetization(2)=5.0, tot_magnetization=2.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.02 / &ELECTRONS conv_thr = 1.0d-8 mixing_beta = 0.5 , diagonalization = 'david' / &IONS ion_dynamics = "damp", pot_extrapolation = "second_order", wfc_extrapolation = "second_order", / CELL_PARAMETERS cubic 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.710874 ATOMIC_SPECIES K 39.0983 K.pbe-n-mt.UPF O 15.9994 O.pbe-van_ak.UPF ATOMIC_POSITIONS {angstrom} K 1.985250 1.985250 0.000000 K 0.000000 0.000000 3.396512 O 0.000000 0.000000 0.673400 O 0.000000 0.000000 6.119624 O 1.985250 1.985250 2.723112 O 1.985250 1.985250 4.069912 K_POINTS {automatic} 8 8 6 1 1 1