Format_KSS The format of the _KSS file, produced by a non-zero nbandkss value. (XG 20040210 : Is this file up-to-date ???) Copyright (C) 2000-2006 ABINIT group (MT,XG). A non-zero nbandkss value calls the routine outkss.f, at the and a the self-consistent cycles. In this routine, the Hamiltonian is first constructed in the basis of G-vectors, then completely diagonalized. The eigenvectors and different informations are then dumped in a file abo_STO . They can be used as input for a GW computation, using the code of M. Torrent . Here is the format of this abo_STO file. ======================================== write(unitgw) title1(1:80) ! character*80 write(unitgw) title2(1:80) ! character*80 write(unitgw) (flag(i),i=1,16) ! 16*integer ! Flag(1): 1=unformatted, 0=formatted ! (here, unformatted) ! Flag(2): DFT-code identifier ! (here, Abinit=2) ! Flag(3..16): unused write(unitgw) rprimd write(unitgw) nsym2 ! integer write(unitgw) (((symrel2(i,j,k),i=1,3),j=1,3),k=1,nsym2) ! nsym2: Nb of syms without inversion ! symrel2: symetries without inversion write(unitgw) npwsto,ishm ! 2*integer write(unitgw) ((gbig(i,ig),i=1,3),ig=1,npwsto),(shlim(in),in=1,ishm) ! npwkss: Nb of components of wf to be stored ! (ie : nb of g-vectors to be stored) ! a 'big' set of g-vectors containing all ! g's for all k-points (in other words, the ! union of all set of g-vectors used in Abinit ! The vectors are stored by shells (in ! order of increasing magnitude). ! ishm: Nb of shells of g-vectors ! shlim: indice of the last g-vector of a shell write(unitgw) nkpt write(unitgw) ((kpt(i,ikpt),i=1,3),ikpt=1,nkpt) write(unitgw) nbandkss write(unitgw) fermie do isppol=1,nsppol do ikpt=1,nkpt write(unitgw) (eigval(ib),ib=1,nbandkss) write(unitgw) (occ_k(ib),ib=1,nbandkss) do ib=1,nbandkss write(unitgw)(eigvec(1,ig,ib),eigvec(2,ig,ib),ig=1,npwkss) enddo enddo enddo