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do_param.f90
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do_param.f90
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subroutine do_param(Err)
use param
use atoms
use code
use kpoints
implicit none
!.................................................................
! reads OUTCAR file and creates all parameters from module PARAM
!.................................................................
character Line*200
integer LinEnd(100),LinPos(100),i0
logical :: found=.false.,Err1=.true.,Err
integer :: isp,NumLin,iErr,i,NKP,jNB,jNB1,NB,k
real*8, dimension(:,:), allocatable :: E
!
Err=.false.
!
!...... read in all the parameters from the VASP output OUTCAR
!
write(*,*)'======================================================'
write(*,*)'===== VASP output files found (my guess) ============='
write(*,*)'======================================================'
call system('ls *OUTCAR*')
write(*,*)'======================================================'
do
write(*,*)' Give the name of the VASP output file:'
read(*,'(a)') nameout
!
open(1,file=trim(nameout),form='formatted',status='old',err=1)
write(*,'(a)') '# Analyzing VASP file <'//trim(nameout)//'>...'
exit
1 write(*,'(a)')'ERROR openining/reading file '//trim(nameout)//' !'
end do
!
!___________ determine the number of species first
!
call find_string('INCAR:',6,line,1,.true.,iErr)
if(iErr.eq.1) then
write(*,*)'FATAL! Cannot find pseudopotential information'
go to 100
end if
isp=0
do
read(1,'(a)') line
if(index(line,'POTCAR:').ne.0) then
isp=isp+1
else
exit
end if
end do
NSPEC=isp-1
write(*,*)'found NSPEC = ',NSPEC
!
!___________ count the number of k-points and bands
!
call find_string(' NKPTS = ',9,line,1,.true.,iErr)
!20 read(1,'(a)') line
! if(index(line,'k-Points NKPTS =').eq.0) go to 20
call CutStr(line,NumLin,LinPos,LinEnd,0,0,iErr)
read(line(LinPos(4):LinEnd(4)),*) NKPTS
write(*,*)'found NKPTS = ',NKPTS
!___________________ different format in vasp version 5.2: the NBANDS appears
! as word 15; in earlier versions it is word 9; the lines
! below account for that (28.05.2010, LK)
write(*,'(a)') line
read(line(LinPos(9):LinEnd(9)),*,err=18) NBANDS
go to 19
18 read(line(LinPos(15):LinEnd(15)),*) NBANDS
19 write(*,*)'found NBANDS = ',NBANDS
!
!___________ count the number of ions
!
call find_string(' NIONS = ',9,line,1,.true.,iErr)
!22 read(1,'(a)') line
! if(index(line,'number of ions NIONS =').eq.0) go to 22
call CutStr(line,NumLin,LinPos,LinEnd,0,0,iErr)
read(line(LinPos(12):LinEnd(12)),*) NIONS
write(*,*)'found NIONS = ',NIONS
!
!__________ check for the charge density grid used
!
25 read(1,'(a)') line
if(index(line,'dimension x,y,z NGXF=').eq.0) go to 25
call CutStr(line,NumLin,LinPos,LinEnd,0,0,iErr)
read(line(LinPos(4):LinEnd(4)),*) NGX
write(*,*)'found NGX = ',NGX
read(line(LinPos(6):LinEnd(6)),*) NGY
write(*,*)'found NGY = ',NGY
read(line(LinPos(8):LinEnd(8)),*) NGZ
write(*,*)'found NGZ = ',NGZ
!
!___________ check if this is a spin-polarised run
!
10 read(1,'(a)') line
if(index(line,'ISPIN').eq.0) go to 10
call CutStr(line,NumLin,LinPos,LinEnd,0,0,iErr)
read(line(LinPos(3):LinEnd(3)),*) ISPIN
if(ispin.eq.1) then
write(*,*)'This is NOT spin-polarised calculation'
else if(ISPIN.eq.2) then
write(*,*)'This IS spin-polarised calculation'
else
go to 10
end if
!
!................. determine the number of iterations and then jump to the last one
! (this seems to be the case for VASP 5.2)
!
i=0
26 call find_string('Iteration',9,line,1,.true.,iErr)
if(iErr.eq.0) then
i=i+1 ; go to 26
end if
write(*,*)'The output contains ',i,' electronic iterations'
if(i.eq.0) go to 27
rewind(1)
do k=1,i
call find_string('Iteration',9,line,1,.true.,iErr)
end do
!
!.................. read eigenvalues from OUTCAR
!
27 allocate(E(NKPTS,NBANDS))
do isp=1,ISPIN
if(isp.eq.1) then
if(ISPIN.eq.1) then
open(3,file='band.out',form='formatted')
else
open(3,file='band.out.1',form='formatted')
end if
write(*,'(/a)')'# Producing file <band.out.1> ...'
else
open(3,file='band.out.2',form='formatted')
write(*,'(/a)')'# Producing file <band.out.2> ...'
end if
30 read(1,'(a)',end=37) line
if(index(line,'k-point 1 :').eq.0) go to 30
read(1,'(a)',end=37) line
do NKP=1,NKPTS
do NB=1,NBANDS
read(1,*,err=37,end=37) i,E(NKP,NB)
if(i.ne.NB) go to 100
end do
read(1,'(a/a/a)',end=37) line,line,line
end do
!____________________write energies
do NKP=1,NKPTS
do jNB=1,NBANDS,5
jNB1=jNB+4
if(jNB1.gt.NBANDS) jNB1=NBANDS
write(3,'(i10,3x,5(1x,f10.5))') NKP,(E(NKP,NB),NB=jNB,jNB1)
end do
end do
end do
close (3)
write(*,'(a)')'# Done band.out[1,2] !'
yesen=.true.
go to 38
!
37 write(*,'(/4x,a)') 'WARNING! Eigenvalues are not available in '//trim(nameout)//' file!'
write(*,'(a)') '=========================================================='
write(*,'(a)') ' ===> DOS option will not be available! <==='
write(*,'(a/)') '=========================================================='
38 deallocate(E)
!
!...................... now determine species themselves ...............
!
allocate(Species(NSPEC))
allocate(Mendel(NSPEC))
rewind(1)
do
read(1,'(a)') line
if(index(line,'INCAR:').ne.0) exit
end do
do isp=1,NSPEC
call CutStr(line,NumLin,LinPos,LinEnd,1,0,iErr)
i0=index(Line(LinPos(3):LinEnd(3)),'_')
if(i0.ne.0) then
LinEnd(3)=LinPos(3)+i0-2
write(*,*)'WARNING: symbols before underscore taken!'
end if
i=LinEnd(3)-LinPos(3)+1
if(i.eq.1) then
Species(isp)=' '//Line(LinPos(3):LinEnd(3))
else if(i.eq.2) then
Species(isp)=Line(LinPos(3):LinEnd(3))
else
Species(isp)=Line(LinPos(3):LinPos(3)+1)
write(*,*)'WARNING: found species '//Line(LinPos(3):LinEnd(3))//&
' containing more than 2 characters; two 1st characters taken'
end if
!___________ checking from NAZV
call check_Mendel(Species(isp),k,Err1,.true.)
if(Err1) then
write(*,*)'WARNING! Species '//Species(isp)//' not recognised!'
write(*,*)' Attempting to proceed ...'
end if
mendel(isp)=k
end do
write(*,*) 'Species found are: ',(Species(isp),' ',isp=1,NSPEC)
close (1)
return
!
!____________ errors
!
100 write(*,'(a)')'ERROR reading file '//trim(nameout)//' !'
200 Err=.true. ; deallocate(E) ; close(1)
return
end subroutine do_param