Fer 26 LDA-PW scalarrelativistic point-nucleus loggrid 1500 80. 1.8 logderivrange -20 20 500 4 4 3 0 0 ! Up to 4s, 4p and 3d; Fe:1s2 2s2 2p6 3s2 3p6 3d6 4s2 3 2 7.0 ! Electronic configuration 3d7 4s1 4p0 4 0 1.0 4 1 0 0 0 0 c ! 1s c ! 2s c ! 3s v ! 4s valence c ! 2p c ! 3p v ! 4p valence v ! 3d valence 2 ! Basis contains s, p and d partial-waves 1.7 1.7 1.7 1.7 !1.78 rpaw=1.8, rshape=1.8, rveff=1.8, rcore=1.8 y ! Additional s partial-wave 0 ! at Eref=7.0 Rydberg n y ! Additional p partial-wave 0 ! at Eref=10.0 Ry n y ! Additional d partial-wave 0 ! at Eref=0.0 Ry n vanderbilt 3 0. ultrasoft 1.7 ! Matching radius for Phi1 (l=0) 1.7 ! Matching radius for Phi2 (l=0) 1.7 ! Matching radius for Phi3 (l=1) 1.7 ! Matching radius for Phi4 (l=1) 1.7 ! Matching radius for Phi5 (l=2) 1.7 ! Matching radius for Phi6 (l=2) 1 3 2 6 ! Test configuration 3d7 4s1 4 0 2 0 0 0 2 ! Output for abinit 0 ! END