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vasp_gap_vbm-finder_sp-hse.f90
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vasp_gap_vbm-finder_sp-hse.f90
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!programa para achar o bandgap
!gfortran vasp_gap_vbm-finder_sp-hse.f90 -o gapf_sp_h.x
!gapf_sp_h.x 30 , 30 numero de pontos k com peso diferente de 0
program main
implicit none
integer :: nbands,nkpts
integer :: erro
integer :: i,j
double precision :: flag
double precision,allocatable,dimension(:,:) :: kpt
integer,allocatable,dimension(:) :: nocp,nocp2
double precision,allocatable,dimension(:,:,:) :: energy
double precision :: gapdir,cbm,vbm
integer :: cbmkpt,vbmkpt,gapdirkpt
double precision :: gaux,vaux,caux
double precision :: gapdir2,cbm2,vbm2
integer :: cbmkpt2,vbmkpt2,gapdirkpt2
double precision :: gaux2,vaux2,caux2
integer :: gapdirkptf
double precision :: gapfaux
double precision :: gapdirf,cbmf,vbmf
double precision :: cbmdir,vbmdir
double precision,parameter :: ocptol=0.05
!variaveis getarg
character*30 arg
integer ios
! INPUT : lendo os parametros do modelo de tight-binding
OPEN(UNIT=100, FILE= "EIGENVAL",STATUS='old', IOSTAT=erro)
if (erro/=0) stop "Erro na abertura do arquivo de entrada 1"
! OUTPUT : lendo os parametros do modelo de tight-binding
OPEN(UNIT=200, FILE= "gap_vasp_sp.dat",STATUS='unknown', IOSTAT=erro)
if (erro/=0) stop "Erro na abertura do arquivo de saida 1"
CALL getarg(1, arg)
read(arg,*,iostat=ios) nkpts
!CALL getarg(2, arg)
! read(arg,*,iostat=ios) nkpts
!nbands=20
!nkpts=27
do i=1,5
read(100,*)
end do
read(100,*) flag,flag,nbands
allocate(kpt(nkpts,3),nocp(nkpts),energy(nkpts,nbands,4))
allocate(nocp2(nkpts))
!lendo os valores de energia nos pontos k
do i=1,nkpts
read(100,*) kpt(i,1),kpt(i,2),kpt(i,3),flag
do j=1,nbands
read(100,*) flag,energy(i,j,1),energy(i,j,2),energy(i,j,3),energy(i,j,4)
end do
end do
!termino da leitura
!####################### parte spin 1
!identificando a primeira banda desocupada de cada ponto k - spin 1
do i=1,nkpts
do j=1,nbands
if (energy(i,j,3) .lt. 1.0) then
nocp(i)=j
go to 50
else
continue
end if
end do
50 continue
end do
!termino
gapdir=500
cbm=500
vbm=-500
!calculando os gaps
!teste metalico
do i=1,nkpts
if ( (energy(i,nocp(i),3) .gt. 0.0) .and. (energy(i,nocp(i),3) .lt. 1.0-ocptol)) then
go to 70
else
continue
end if
end do
!fim teste metalico
cbmkpt=1
vbmkpt=1
gapdirkpt=1
do i=1,nkpts
if (energy(i,nocp(i),1) .lt. cbm) then
cbm=energy(i,nocp(i),1)
cbmkpt=i
else
continue
end if
if (energy(i,nocp(i)-1,1) .gt. vbm) then
vbm=energy(i,nocp(i)-1,1)
vbmkpt=i
else
continue
end if
gaux=energy(i,nocp(i),1)-energy(i,nocp(i)-1,1)
if (gaux .lt. gapdir) then
gapdir=gaux
gapdirkpt=i
else
end if
end do
write(200,*) "spin 1"
write(200,*) "spin 1 gap direto:",real(gapdir)
write(200,*) "spin 1 gap indireto", real(cbm-vbm)
write(200,*)
write(200,*) "spin 1 cbm", real(cbm)
write(200,*) "spin 1 vbm", real(vbm)
write(200,*)
write(200,*) "spin 1 ponto k cbm:",real(kpt(cbmkpt,1)),real(kpt(cbmkpt,2)),real(kpt(cbmkpt,3))
write(200,*) "spin 1 ponto k vbm:",real(kpt(vbmkpt,1)),real(kpt(vbmkpt,2)),real(kpt(vbmkpt,3))
write(200,*)
write(200,*) "spin 1 ponto k gap direto:",real(kpt(gapdirkpt,1)),real(kpt(gapdirkpt,2)),real(kpt(gapdirkpt,3))
write(200,*) "spin 1 gp dir cb:", real(energy(gapdirkpt,nocp(gapdirkpt),1))
write(200,*) "spin 1 gp dir vb:",real(energy(gapdirkpt,nocp(gapdirkpt)-1,1))
go to 60
70 write(200,*) "sistema metalico"
60 continue
!####################### parte spin 2
!identificando a primeira banda desocupada de cada ponto k - spin 2
do i=1,nkpts
do j=1,nbands
if (energy(i,j,4) .lt. 1.0) then
nocp2(i)=j
go to 100
else
continue
end if
end do
100 continue
end do
gapdir2=500
cbm2=500
vbm2=-500
!calculando os gaps
!teste metalico
do i=1,nkpts
if ( (energy(i,nocp2(i),4) .gt. 0.0) .and. (energy(i,nocp2(i),4) .lt. 1.0-ocptol)) then
go to 140
else
continue
end if
end do
!fim teste metalico
cbmkpt2=1
vbmkpt2=1
gapdirkpt2=1
do i=1,nkpts
if (energy(i,nocp2(i),2) .lt. cbm2) then
cbm2=energy(i,nocp2(i),2)
cbmkpt2=i
else
continue
end if
if (energy(i,nocp2(i)-1,2) .gt. vbm2) then
vbm2=energy(i,nocp2(i)-1,2)
vbmkpt2=i
else
continue
end if
gaux2=energy(i,nocp2(i),2)-energy(i,nocp2(i)-1,2)
if (gaux2 .lt. gapdir2) then
gapdir2=gaux2
gapdirkpt2=i
else
end if
end do
write(200,*) " "
write(200,*) "spin 2"
write(200,*) "spin 2 gap direto:",real(gapdir2)
write(200,*) "spin 2 gap indireto", real(cbm2-vbm2)
write(200,*)
write(200,*) "spin 2 cbm", real(cbm2)
write(200,*) "spin 2 vbm", real(vbm2)
write(200,*)
write(200,*) "spin 2 ponto k cbm:",real(kpt(cbmkpt2,1)),real(kpt(cbmkpt2,2)),real(kpt(cbmkpt2,3))
write(200,*) "spin 2 ponto k vbm:",real(kpt(vbmkpt2,1)),real(kpt(vbmkpt2,2)),real(kpt(vbmkpt2,3))
write(200,*)
write(200,*) "spin 2 ponto k gap direto:",real(kpt(gapdirkpt2,1)),real(kpt(gapdirkpt2,2)),real(kpt(gapdirkpt2,3))
write(200,*) "spin 2 gp dir cb:", real(energy(gapdirkpt2,nocp2(gapdirkpt2),2))
write(200,*) "spin 2 gp dir vb:",real(energy(gapdirkpt2,nocp2(gapdirkpt2)-1,2))
write(200,*) " "
!definindo gap e gap dir completo
if ( cbm .gt. cbm2) then
cbmf= cbm2
else
cbmf= cbm
end if
if ( vbm .gt. vbm2) then
vbmf= vbm
else
vbmf= vbm2
end if
write(200,*) "gap indireto", real(cbmf-vbmf)
! if ( gapdirkpt2 .eq. gapdirkpt) then
! if (real(energy(gapdirkpt2,nocp2(gapdirkpt2),2)) .gt. real(energy(gapdirkpt,nocp(gapdirkpt),1))) then
! cbmdir= energy(gapdirkpt,nocp(gapdirkpt),1)
! else
! cbmdir= energy(gapdirkpt2,nocp2(gapdirkpt2),2)
! end if
! if (real(energy(gapdirkpt2,nocp2(gapdirkpt2)-1,2)) .gt. real(energy(gapdirkpt,nocp(gapdirkpt)-1,1))) then
! vbmdir= energy(gapdirkpt2,nocp2(gapdirkpt2)-1,2)
! else
! vbmdir= energy(gapdirkpt2,nocp2(gapdirkpt2)-1,1)
! end if
! write(200,*) "gap direto", real(cbmdir-vbmdir)
! else
! if (gapdir .gt. gapdir2) then
! write(200,*) "gap direto s2", real(gapdir2)
! else
! write(200,*) "gap direto s1", real(gapdir)
! end if
! end if
gapdirf=500
gapdirkptf=1
do i=1,nkpts
if (energy(i,nocp2(i),2) .gt. energy(i,nocp(i),1)) then
cbmdir = energy(i,nocp(i),1)
else
cbmdir = energy(i,nocp2(i),2)
end if
if (energy(i,nocp2(i)-1,2) .gt. energy(i,nocp(i)-1,1)) then
vbmdir = energy(i,nocp2(i)-1,2)
else
vbmdir = energy(i,nocp(i)-1,1)
end if
gapfaux= cbmdir-vbmdir
if (gapfaux .lt. gapdirf) then
gapdirf=gapfaux
gapdirkptf=i
else
end if
end do
write(200,*) "gap direto",real(gapdirf)
write(200,*) " "
write(200,*) "ponto k gap direto:",real(kpt(gapdirkptf,1)),real(kpt(gapdirkptf,2)),real(kpt(gapdirkptf,3))
go to 120
140 write(200,*) "sistema metalico"
120 continue
deallocate(kpt,nocp,energy,nocp2)
close(100)
close(200)
end program main