&control calculation='scf' / &system ibrav = 3, celldm(1) =5.217, nat= 1, ntyp= 1, ecutwfc = 25.0,ecutrho = 200.0, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05 noncolin = .true. starting_magnetization(1) = 0.5 angle1(1) = 90.0 angle2(1) = 0.0 / &electrons diagonalization='cg' mixing_beta = 0.2 / ATOMIC_SPECIES Fe 55.847 Fe.pz-nd-rrkjus.UPF ATOMIC_POSITIONS (alat) Fe 0.0 0.0 0.0 K_POINTS 11 0.0625000 0.0625000 0.0625000 1.00 0.0625000 0.0625000 0.1875000 3.00 0.0625000 0.0625000 0.3125000 3.00 0.0625000 0.0625000 0.4375000 3.00 0.0625000 0.0625000 0.5625000 3.00 0.0625000 0.0625000 0.6875000 3.00 0.0625000 0.0625000 0.8125000 3.00 0.0625000 0.0625000 0.9375000 3.00 0.0625000 0.1875000 0.1875000 3.00 0.0625000 0.1875000 0.3125000 6.00 0.0625000 0.1875000 0.4375000 6.00