Co with semicore states in valence, heavily tested by G. Mattioli (ISM Rome) in LiCoO2: G. Mattioli et al., PhysChemChemPhys (2011) 13, 15437–15441 Generated with Vanderbilt USPP code v.7.3.4 and input data: --------------------------------------------------------------AE 1 0 0 0 3 ifae,ifpsp,ifprt,ifplw,ilogd 2.0 -7.0 1.0 80 rlogd,emin,emax,nnt 1.0d-11 1.0d-09 0.2 150 thresh,tol,damp,maxit Cobalt title (20) 27. 0.0 5. z,xion,exfact 80. 6. 40. rmax,aasf,bbsf 8 2 ncspvs, irel 100 2. -558.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 200 2. -66.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 210 6. -55.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 300 2. -7.5 310 6. -4.8 320 7. -0.8 400 2. -0.6 410 0. -0.4 --------------------------------------------------------------PS 0 2 -1 1 3 ifae,ifpsp,ifprt,ifplw,ilogd 2.0 -7.0 1.0 80 rlogd,emin,emax,nnt 1.0d-11 1.0d-09 0.3 150 thresh,tol,damp,maxit cobalt title (a20) 3 5 3 ncores,nvales,nang (3i5) 10.0 20.0 40.0 5.0 besrmax, besemin,besemax,besde (4f10.5) 3 0 1.0 keyps,ifpcor,rinner (2i5,f10.5) 6 1.7 nbeta,rcloc (i5,f10.5) 1.7 1.7 1.7 rc (3f10.5) 0 1 0.0 2 lll,keyee,eeread,iptype (2i5,f10.5,i5) 0 4 0.0 2 lll,keyee,eeread,iptype (2i5,f10.5,i5) 1 2 0.0 2 lll,keyee,eeread,iptype (2i5,f10.5,i5) 1 5 0.0 2 lll,keyee,eeread,iptype (2i5,f10.5,i5) 2 3 0.0 2 lll,keyee,eeread,iptype (2i5,f10.5,i5) 2 0 -0.4 2 lll,keyee,eeread,iptype (2i5,f10.5,i5) 8 10.0 npf,ptryc (i5,f10.5) 3 0 0.0 1 lloc,keyee,eloc,iploctype(2i5,f10,5,i5) 3 8 10.0 0 ifqopt,nqf,qtryc,nfix (2i5,f10.5,i5)