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