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! For Quantum Espresso 3.0 and higher
!
! Copyright Eyvaz Isaev (2006-2007)
! Condensed Matter Theory Group, Uppsala University, Sweden,
!
! Theoretical Physics Department,
! Moscow State Institute of Steel and Alloys, Russia
!
! Copyright Eyvaz Isaev (2007-2010):
! Department of Physics, Chemistry and Biology (IFM),
! Linkoping University, Linkoping, Sweden
!
! isaev@ifm.liu.se, eyvaz_isaev@yahoo.com
!
! Program makes it possible plotting phonon dispersion curves along high symmetry directions
! using Gnuplot (www.gnuplot.info).
! Phonon frequences are calculated by means of matdyn.x for a given number of k-vectors.
! Then the program yields a Frequency file to be used in a gnuplot script.
implicit none
integer nbnd, nks, i, j
real*8, allocatable :: e(:,:), qx(:), qy(:), qz(:), ql(:)
! dimension e(1000,500),qx(1000),qy(1000),qz(1000)
! dimension ql(1000)
open(10,file='Frequency')
read(5,'(12X, I4, 6X,I4,2x)') nbnd, nks
print*, 'nbands ===', nbnd
allocate (e(nks,nbnd))
allocate (qx(nks),qy(nks),qz(nks),ql(nks))
if(nbnd.gt.500) print*, 'nbnd > 500, You have too many bands!'
if(nks.gt.1000) stop 'nks > 1000, Too many k-points, usually 300-500 is enough.'
do i=1,nks
read(5,'(10X, 3f10.6)') qx(i),qy(i),qz(i)
if(i.eq.1) then
ql(i)=0.
else
ql(i)=ql(i-1)+ sqrt((qx(i)-qx(i-1))**2+(qy(i)-qy(i-1))**2+(qz(i-1)-qz(i))**2)
endif
read(5,'(6f10.4)') (e(i,j),j=1,nbnd)
! write(6,'(f8.4,6f14.6)') ql(i),(e(i,j),j=1,6)
enddo
do i=1, nbnd
do j=1,nks
write(10, '(2f10.4)') ql(j), e(j,i)
enddo
write(10,*)
enddo
! deallocate (e(nks,nbnd))
! deallocate (qx(nks),qy(nks),qz(nks),ql(nks))
stop
end
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