Format of the pseudopotential files (US-vdb): (6i5) six integers which identify the version of the pseudo. Put 6 0 0 for the first three, the others are irrelevant (a20,3f15.9) line, zmesh(is), zp(is), exfact (2i5,1pe19.11) nchi(is), mesh(is), etotpseu (i5,2f15.9) nnlz(nb), wwnl(nb), ee(nb), nb=1,nchi(is) (2i5,f15.9) keyps, ifpcor, dummy (2i5,f9.5,2i5,f9.5) lmax(is), lloc(is), eloc, ifqopt(is), nqf(is), dummy (*) (rinner(lp,is), lp=1,lmax(is)*2-1 ) (i5) irel (1p4e19.11) rc(l), l=1,lmax(is) (2i5) nbeta(is), kkbeta(is) do nb=1,nbeta(is) (i5) lll(nb,is) (1p4e19.11) eee(nb),( betar(ir,nb,is), ir=1,kkbeta(is) ) do mb=nb,nbeta(is) (1p4e19.11) dion(nb,mb,is), ddd(nb,mb), qqq(nb,mb,is), + (qfunc(ir,nb,mb,is),ir=1,kkbeta(is)), + ((qfcoef(i,lp,nb,mb,is),i=1,nqf(is)),lp=1,nqlc(is)) enddo enddo (1p4e19.11) rcloc, (vnl(ir,0,is), ir=1,mesh(is) ) if ( nlcc(is) ) then (1p4e19.11) ( rho_atc(ir,is), ir=1,mesh(is) ) endif (1p4e19.11) (ru(ir), ir=1,mesh(is)) (1p4e19.11) (rho_at(ir,is), ir=1,mesh(is)) (1p4e19.11) (r(ir,is),ir=1,mesh(is)) (1p4e19.11) (rab(ir,is),ir=1,mesh(is)) (*) ((chi(ir,nb,is),ir=1,mesh(is)),nb=1,nchi(is)) The allowed exfact are: 0 LDA (Perdew and Zunger) -5 or 3 GGA (Becke-Perdew) -6 or 4 GGA (PW91) 5 GGA (PBE)