# [Pw_forum] DOS

Dariusz Chrobak dchrobak at us.edu.pl
Fri Jul 30 10:54:54 CEST 2004

```Dear PWscf developers,
I wold like to calculate DOS (with tetrahedra) projected on the atomic
states.
For each energy e and for each k two loops should make which I need:

# this can be inserted into attached dos0.f90  (line 234)
e=e*13.6058
proj1=0.0; proj2=0.0
inter1=0.0; inter2=0.0
l=0
do i=1,nkpts
do j=1,nbnds-1
if ((ebnds(i,j)<=e).and.(ebnds(i,j+1)>=e)) then

amp(:)=psi(i,j,:)+(e-ebnds(i,j))/(ebnds(i,j+1)-ebnds(i,j))*(psi(i,j+1,:)-psi(i,j,:))
proj1=proj1+DOSofE(1)*amp/13.6058
proj2=proj2+DOSofE(2)*amp/13.6058
inter1=inter1+DOSofE(1)*(1-sum(amp))/13.6058
inter2=inter2+DOSofE(2)*(1-sum(amp))/13.6058
l=l+1
endif
enddo
enddo
if (l>0) then
proj1=proj1/l; inter1=inter1/l
proj2=proj2/l; inter2=inter2/l
else
proj1=0.0; inter1=0.0
proj2=0.0; inter2=0.0
endif

# next writing proj1, proj2 and inter to the output file

where: nkpts - number of k points
nbnds - number of bands
ebnds(i,j) - energy
psi(i) -  coefficient  appears  in  expansion  of wave
function on atomic states
inter - nonlocalized part of DOS

Best regards
Dariusz Chrobak

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```