How to produce the input file

[mitsuaki1987]

(2021-06-29 22:36 by yswww )
Dear ALL:

real(4) :: bvec1(3), bvec2(3), bvec3(3) ! Resiplocal lattice vector 
integer :: nk1, nk2, nk3 ! k-grid of each direction 
integer :: ishift ! 1 for shifted grid, 0 for unshifted grid. 
integer :: nbnd ! The number of bands 
real(4) :: eig(nk3,nk2,nk1,nbnd) ! energy 
real(4) :: x(nk3,nk2,nk1,nbnd) ! matrix element 
integer :: ik1, ik2, ik3, ibnd, fo 
open(fo, file = "sample.fs") 
write(fo,*) nk1, nk2, nk3 
write(fo,*) ishift 
write(fo,*) nbnd 
write(fo,*) real(bvec1(1:3)) 
write(fo,*) real(bvec2(1:3)) 
write(fo,*) real(bvec3(1:3)) 
do ibnd = 1, nbnd 
  do ik1 = 1, nk1 
    do ik2 = 1, nk2 
      do ik3 = 1, nk3 
        write(fo,*) real(eig(ik3,ik2,ik1,ibnd)) 
      end do 
    end do 
  end do 
end do 
do ibnd = 1, nbnd 
  do ik1 = 1, nk1 
   do ik2 = 1, nk2 
      do ik3 = 1, nk3 
        write(fo,*) real(x(ik3,ik2,ik1,ibnd)) 
      end do 
    end do 
  end do 
end do 
close(fo)

In this code, how should I set the matrix element ?

If I want to plot the superconducting energy gap fermi surface. I set the energy part with superconducting energy gap meV,is it right?

Best regard,
Yswww

[mitsuaki1987]

(2021-06-30 23:07 by mitsuaki1987)
Dear Yswww

To plot the superconducting gap on Fermi surfaces, the energy part (eig) should be the band energy measured from the Fermi energy ($E_{nk} - E_\textrm{F}$), and the matrix element ($x$) should be the superconducting gap( $\Delta_{nk}$ ) in arbitrary unit such as meV.

Best regards,

Mitsuaki Kawamura

[mitsuaki1987]

(2021-07-01 02:51 by yswww )

Dear Mitsuaki Kawamura

I have a problem about it. How should I use this script ?
I calculate superconducting gap in EPW.
Can you provide a detailed example ? or provide a tutorial for it ?

Best regards, Yswww