Tested on various simple systems: PbO in rutile structure, Pb-tetramethyl, Pb-Phtalocyanine, with satisfactory results. Courtesy of Giuseppe Mattioli, ISM-CNR, Montelibretti, Roma. Data for Vanderbilt's code follows: All-electron 1 0 0 0 3 ifae,ifpsp,ifprt,ifplw,ilogd (5i5) 1.80 -2.4 1.6 40 rlogd,emin,emax,nnt (3f10.5,i5) 1.0d-10 1.0d-09 0.4 thresh,tol,damp (2e10.1,f10.5) lead title (a20) 82. 0.0 5. z,xion,exfact (f5.0,2f10.5) 150.0 13.0 40.0 rmax,aasf,bbsf (3f10.5) 15 2 ncspvs,irel (2i5) 100 2. -9000.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 200 2. -2000.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 210 6. -2000.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 300 2. -300.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 310 6. -300.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 320 10. -300.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 400 2. -50.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 410 6. -50.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 420 10. -50.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 430 14. -50.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 500 2. -20.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 510 6. -20.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 520 10. -10.0 nnlz,wwnl,ee (i4,f7.3,f14.6) 600 2. -0.3 nnlz,wwnl,ee (i4,f7.3,f14.6) 610 2. -0.3 nnlz,wwnl,ee (i4,f7.3,f14.6) Pseudo 0 2 3 1 4 ifae,ifpsp,ifprt,ifplw,ilogd (5i5) 3.001 -6.0 2.0 80 rlogd,emin,emax,nnt (3f10.5,i5) 1.0d-10 1.0d-09 0.5 thresh,tol,damp,maxit (2e10.1,f10.5,i5) Pb title (a20) 12 3 3 ncores,nvales,nang (3i5) 10.0 30.0 40.0 5.0 besrmax,besemin,besemax,besde (4f10.5) 3 0 1.0 keyps,ifpcor,rinner1,rpcor (2i5,2f10.5) 6 2.3 nbeta,rcloc (i5,f10.5) 2.5 2.5 2.3 rc (3f10.5) 0 2 0.0 2 lll,keyee,eeread,iptype (2i5,f10.5,i5) 0 0 1.0 2 lll,keyee,eeread,iptype (2i5,f10.5,i5) 1 3 0.0 2 lll,keyee,eeread,iptype (2i5,f10.5,i5) 1 0 2.0 2 lll,keyee,eeread,iptype (2i5,f10.5,i5) 2 1 0.0 2 lll,keyee,eeread,iptype (2i5,f10.5,i5) 2 0 0.5 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 4 ifqopt,nqf,qtryc,nfix (2i5,f10.5,i5) 3 0.24490 0.010 ibfix,rfix,qfix (i5,2f10.5) 4 0.23300 0.010 ibfix,rfix,qfix (i5,2f10.5) 5 0.25110 0.010 ibfix,rfix,qfix (i5,2f10.5) 6 0.26400 0.010 ibfix,rfix,qfix (i5,2f10.5)