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vasp_gap-finder-soc-hse.f90
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vasp_gap-finder-soc-hse.f90
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!gfortran vasp_gap-finder-soc-hse.f90 -o gaps_h.x
!gaps_h.x 30 , 30 numero de pontos k
program main
implicit none
integer :: nbands,nkpts
integer :: erro
integer :: i,j
double precision :: flag
double precision,allocatable,dimension(:,:) :: kpt
integer,allocatable,dimension(:) :: nocp
double precision,allocatable,dimension(:,:,:) :: energy
double precision :: gapdir,cbm,vbm
integer :: cbmkpt,vbmkpt,gapdirkpt
double precision :: gaux,vaux,caux
double precision :: cbmsoc,vbmsoc
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_soc.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,2))
!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)
end do
end do
!termino da leitura
!identificando a primeira banda desocupada de cada ponto k
do i=1,nkpts
do j=1,nbands
if (energy(i,j,2) .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),2) .gt. 0.0) .and. (energy(i,nocp(i),2) .lt. 1.0-ocptol)) then
go to 70
else
continue
end if
end do
!fim teste metalico
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
cbmsoc=energy(i,nocp(i)+1,1)-energy(i,nocp(i),1)
vbmsoc=energy(i,nocp(i)-1,1)-energy(i,nocp(i)-2,1)
else
end if
end do
write(200,*) "gap direto:",real(gapdir)
write(200,*) "gap indireto", real(cbm-vbm)
write(200,*)
write(200,*) "cbm", real(cbm)
write(200,*) "vbm", real(vbm)
write(200,*)
write(200,*) "SOC VB (meV)",abs(vbmsoc*1000)
write(200,*) "SOC CB (meV)",abs(cbmsoc*1000)
write(200,*)
write(200,*) "ponto k cbm:",real(kpt(cbmkpt,1)),real(kpt(cbmkpt,2)),real(kpt(cbmkpt,3))
write(200,*) "ponto k vbm:",real(kpt(vbmkpt,1)),real(kpt(vbmkpt,2)),real(kpt(vbmkpt,3))
write(200,*)
write(200,*) "ponto k gap direto:",real(kpt(gapdirkpt,1)),real(kpt(gapdirkpt,2)),real(kpt(gapdirkpt,3))
go to 60
70 write(200,*) "sistema metalico"
60 continue
deallocate(kpt,nocp,energy)
close(100)
close(200)
end program main