Sorry, I sent the wrong file.
The attached version should be better.
Together with my changes in SRC_kgen and the increased parameters in
SRC_spaghetti/param.inc and recompilation of wn_readbands.f as
suggested by Dr. Kroeker, I could run a fs-render test with 1000000
k-points in the fbz.
Peter Blaha
On 12/27/2016 04:27 PM, Arena Konta wrote:
Dear Prof. Blaha and Dr. Kroeker
Thank you for your prompt responses and attached file. As suggested Dr.
Kroeker, I increased the numbers in arbmsh.f. The stars **** disappeared in
outputkgen files. I also used the wien2k files attached by prof. Blaha and it
works properly. However, I still have problems with xcrysden. When I increased
both MAX_NKPT=999999 and MAX_IRNKP= 20000 in original wn_readbakgen.f file and
I get ERROR: while executing wn_readbands program: Error Message: STOP NKP TOO
SMALL. It seems this error I get when the Wien2k No. Of INEQIVALEN K-points is
above 9999 (in my case, for 200 000 k-points, I get 13776 No. Of INEQUIVALENT
K-POINTS and the xcrysden ERROR, but for 140 000 kpoints with 9324 INEQUIVALENT
k-points there everything is working properly). For the file attached by prof.
Blaha, I get errors during compilation (without any changes inside):
gfortran -O2 -c wn_readbakgen.f
wn_readbakgen.f:110.33:
read(line,'(43x,i7,err=111)') nkpt
1
Error: Positive width required in format specifier E at (1)
wn_readbakgen.f:111.72:
goto 112
1
Error: Label 112 referenced at (1) is never defined
make[1]: *** [wn_readbakgen.o] Error 1
Thanks in advance,
Arena, Moscow
Re: [Wien] maximum number of inequivalent k-points in case.outputkgen
Peter Blaha Wed, 21 Dec 2016 03:34:38 -0800
I attach a few subroutines for SRC_kgen, which have been changed for larger formats. They
should now not produce "***" up to 1000000 k-points.
The problem is, that for 1 000 000 k-points, you also have to change wn_readbakgen.f in
xcrysden. (Or you do not change the "6000 format line" in reduz.f ( and stay at
max 999999 k-points.)
When it works, please let me know.
On 12/20/2016 06:52 PM, Arena Konta wrote:
Dear win2k-user,
I am running wien version 14.2 and have similar problem to that observed in
thread
http://wien.zeus.theochem.tuwien.ac.narkive.com/pXOQN5tX/maximum-number-of-k-points
- the answer does not work for me. I also try to do calculation a Fermi
surface with a very dense k-mesh (above 100000, Spacegroup: 129_P4/nmm),
e.g.:
x kgen 120000 or using xcrysden
In my case.outputkgen file, the maximum number of inequivalent k-points can
only be lower than 9999. When the number of k points is larger, it gives
*****
in the rows, as shown below:
case.outputkgen
9997( 0.234479 0.456618 0.000000)9998 ( 0.234479 0.456618 0.012504)
9999( 0.234479 0.456618 0.025008)**** ( 0.234479 0.456618 0.037512)
****( 0.234479 0.456618 0.050016)**** ( 0.234479 0.456618 0.062520)
****( 0.234479 0.456618 0.075024)**** ( 0.234479 0.456618 0.087528)
****( 0.234479 0.456618 0.100032)**** ( 0.234479 0.456618 0.112536)
****( 0.234479 0.456618 0.125040)**** ( 0.234479 0.456618 0.137544)
****( 0.234479 0.456618 0.150048)**** ( 0.234479 0.456618 0.162553)
in the reduz.f file i have 100 format(i6,4x,3i4,i8,2f10.5), so everything
seems
to be ok. I checked this out using gfortran and ifort compilation on two
different machine type and still the issue persists. Can you help me?
Regards,
Arena, Moscow
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
Attachment: kgen-update.tar.gz
Description: GNU Zip compressed data
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_______________________________________________
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
program ReadBaKgen
implicit real*8 (a-h,o-z)
! =========================================
! Usage: $0 OUTPUTBAND-file OUTPUTKGEN-file
! =========================================
PARAMETER ( MINE=1,MAXE=2)
! $ MAX_NKPT = 500000,
! $ MAX_IRNKPT = 7000,
! $ MAX_NBANDS = 700,
! $ MINE = 1,
! $ MAXE = 2)
character*6 match_line1
character*13 match_line2
character*256 filename
character*80 line
character*12 label, label1
CHARACTER*11 status, form
logical not_match
integer n(3)
integer index(6),itk
! integer coor(3,MAX_NKPT), k_ired_ind(MAX_NKPT)
! integer fileseq_ired_ind(MAX_IRNKPT)
! integer seq2ired_ind(MAX_NKPT)
! dimension band_w(MAX_NBANDS,2), eigen(MAX_NBANDS,MAX_IRNKPT)
integer,allocatable :: coor(:,:), k_ired_ind(:)
integer,allocatable :: fileseq_ired_ind(:)
integer,allocatable :: seq2ired_ind(:)
real*8,allocatable :: band_w(:,:), eigen(:,:)
dimension recVec(3,3)
! 123456
data match_line1 /' G1'/
! 1234567890123
data match_line2 /' NO. OF MESH'/
call getarg(2,filename)
if(filename.eq.' ') call getarg(1,filename)
OPEN(11,FILE=filename,STATUS='OLD',ERR=8000)
8003 READ(11,*,END=8001) IUNIT,FILENAME,STATUS,FORM,IRECL
OPEN(IUNIT,FILE=FILENAME,STATUS=STATUS,FORM=FORM,ERR=8002)
GOTO 8003
8000 WRITE(*,*) ' ERROR IN OPENING BAKGEN.DEF !!!!'
STOP 'SPAG.DEF'
8002 WRITE(*,*) ' ERROR IN OPENING UNIT:',IUNIT
WRITE(*,*) ' FILENAME: ',FILENAME,' STATUS: ',STATUS,
& ' FORM:',FORM
STOP 'OPEN FAILED'
8001 CONTINUE
label =' '
label1=' '
do i=1,12
if(filename(i:i).ne.'.') then
label(i:i)=filename(i:i)
else
goto 100
endif
enddo
100 continue
!
! read IRREDUBIBLE SET of K-POINT ENERGIES
!
read(7,'(a)') line ! 'IRREDUCIBLE-KPOINT-SET'
read(7,*) emin, emax
read(7,*) nbands, n_ir_kpt
allocate ( coor(3,n_ir_kpt*48), k_ired_ind(n_ir_kpt*48) )
allocate ( fileseq_ired_ind(n_ir_kpt) )
allocate ( seq2ired_ind(n_ir_kpt*48))
allocate ( band_w(nbands,2), eigen(nbands,n_ir_kpt))
do i=1,nbands
read(7,*) iband, band_w(i,MINE), band_w(i,MAXE)
do j=1,n_ir_kpt
read(7,*) ik, eigen(i,j)
! write(*,*) ik, eigen(i,j)
enddo
enddo
! read(7,*) line ! 'END-IRREDUCIBLE-KPOINT-SET'
close(7)
! *****************************
! OUTPUTKGEN file is closed !!!
! *****************************
! read reciprocal vectors
! |11 21 31| |x1 x2 x3|
! VEC = |12 22 32| => VEC = |y1 y2 y3|
! |13 23 33| |z1 z2 z3|
! -------------------------------
! VEC(i,j) = VEC(#vec,xyz) !!!!!!
! -------------------------------
not_match=.true.
do while(not_match)
read(8,'(a80)') line
if (match_line1 .eq. line(1:6)) then
not_match=.false.
! recvec are written in columns in OUTPUTKGEN file !!!
do j=1,3
read(8,*) (recVec(i,j),i=1,3)
enddo
endif
enddo
! find the number of K-points
not_match=.true.
do while(not_match)
read(8,'(a80)') line
if (match_line2 .eq. line(1:13))then
not_match=.false.
read(line,'(43x,i7)',err=111) nkpt
goto 112
111 read(line,'(44x,i6)') nkpt ! old format
112 continue
endif
enddo
! read the division factors
read(8,'(53x,3i5)') (n(i),i=1,3)
read(8,*) line
!
! read the k-coordinates(integer) & ireducible-point-indeces
!
ind=0
do i=1,n(1)+1
do j=1,n(2)+1
do k=1,n(3)+1
ind=ind+1
read(8,*) itk,(coor(l,ind),l=1,3),k_ired_ind(ind)
enddo
enddo
enddo
! read " weights of k-points:" line !!!
read(8,*) line
do i=1,n_ir_kpt
read(8,*) itk, fileseq_ired_ind(i)
enddo
close(8)
! ****************************
! OUTPUTKGEN file is closed!!!
! ****************************
!
! reassign k_ired_ind() as is done in "$WIENROOT/SRC_kgen/zuord.f"
!
ind1=0
ind2=0
do i=1,n(1)+1
do j=1,n(2)+1
do k=1,n(3)+1
ind1=ind1+1
if (ind1 .eq. k_ired_ind(ind1)) then
ind2=ind2+1
! k_ired_ind(ind1)=ind2
seq2ired_ind(ind1)=ind2 !!!!
! print *,k_ired_ind(ind1),
! $ (coor(l,k_ired_ind(ind1)),l=1,3)
else
seq2ired_ind(ind1) = k_ired_ind( k_ired_ind(ind1) )
endif
enddo
enddo
enddo
!
! write ENERGIES of K-POINTS in XSF file
!
write(10,*) 'BEGIN_BLOCK_BANDGRID3D'
write(10,*) 'band_energies'
write(10,*) 'BANDGRID_3D_BANDS'
write(10,*) nbands
write(10,*) n(1)+1,n(2)+1,n(3)+1
write(10,*) 0.0,0.0,0.0 !origin
! -------------------------------
! VEC(i,j) = VEC(#vec,xyz) !!!!!!
! -------------------------------
write(10,*) (recVec(1,j),j=1,3) !reciprocal vectors
write(10,*) (recVec(2,j),j=1,3) !reciprocal vectors
write(10,*) (recVec(3,j),j=1,3) !reciprocal vectors
do ib=1,nbands
write(10,*) 'BAND: ',ib
ic=0
ind1=0
do i=1,n(1)+1
do j=1,n(2)+1
do k=1,n(3)+1
ic=ic+1
ind1 = ind1 + 1
ind2 = k_ired_ind(ind1)
index(ic) = seq2ired_ind(ind2)
! index(ic) = ind2
! print *,ind1,index(ic),
! do l=1,n_ir_kpt
! if(fileseq_ired_ind(l) .eq. ind2) index(ic)=l
! enddo
if(ic.eq.6)then
! print *,(index(ii),ii=1,6)
write(10,'(6(E12.6,1x))') (eigen(ib,index(ii)),ii=1,6)
ic=0
endif
enddo
enddo
enddo
if (ic.gt.0) write(10,'(6(E12.6,1x))')
& (eigen(ib,index(ii)),ii=1,ic)
enddo
write(10,*) 'END_BANDGRID_3D'
write(10,*) 'END_BLOCK_BANDGRID3D'
goto 1000
999 print *,'could not open file: ',filename
stop 'OPEN FAILED'
1000 continue
END
!
! THIS IS THE RIGHT ORDER, STUDY IT !!!
!
! if(iswitch.eq.1)write(66,*)' internal and cartesian k-vectors:'
! DO 10 I1=1,N(1)+1
! DO 10 I2=1,N(2)+1
! DO 10 I3=1,N(3)+1
! I=I+1
! IF(I.GT.NMSHP) THEN
! PRINT*,'I.GT.NMSHP,STOP',I,I1,I2,I3
! STOP
! END IF
! IF(I.EQ.NUM(I))THEN
! NDIM=NDIM+1
! IF(NDIM.GT.IDKP) THEN
! WRITE(66,1000)
!1000 FORMAT(1H ,'NUMBER OF INEQUIVALENT POINTS ECCEEDS IDKP')
! STOP
! END IF
! NUM(I)=NDIM
! RINDA=(DBLE(I1-1)+DBLE(ISHIFT(1))/2.D0)/DBLE(N(1))
! RINDB=(DBLE(I2-1)+DBLE(ISHIFT(2))/2.D0)/DBLE(N(2))
! RINDC=(DBLE(I3-1)+DBLE(ISHIFT(3))/2.D0)/DBLE(N(3))
! BK(1,NDIM)=GBAS(1,1)*RINDA+GBAS(2,1)*RINDB+GBAS(3,1)*RINDC
! BK(2,NDIM)=GBAS(1,2)*RINDA+GBAS(2,2)*RINDB+GBAS(3,2)*RINDC
! BK(3,NDIM)=GBAS(1,3)*RINDA+GBAS(2,3)*RINDB+GBAS(3,3)*RINDC
!c BK(1,NDIM)=GBAS(1,1)*RINDA+GBAS(1,2)*RINDB+GBAS(1,3)*RINDC
!c BK(2,NDIM)=GBAS(2,1)*RINDA+GBAS(2,2)*RINDB+GBAS(2,3)*RINDC
!c BK(3,NDIM)=GBAS(3,1)*RINDA+GBAS(3,2)*RINDB+GBAS(3,3)*RINDC
! bki(1,ndim)=rinda
! bki(2,ndim)=rindb
! bki(3,ndim)=rindc
! if(iswitch.eq.1)
! * write(66,100) rinda,rindb,rindc,bk(1,ndim),bk(2,ndim),bk(3,ndim)
! 100 format(3f10.5,10x,3f10.5)
! ELSE
! IF(NUM(I).GT.NMSHP) PRINT*,'ERROR'
! NUM(I)=NUM(NUM(I))
!
! END IF
!10 CONTINUE
! NKP=NDIM
! RETURN
! END
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