Re: [SIESTA-L] grid2cube error
Hi Edan Thanks for your help Javad On Tue, 21 Oct 2008, Edan Scriven wrote: Javad, The code is converting your lattice vectors from Angstroms to Bohrs (watch out for this with things like nuclear positions too). I don't know what's going on with your recompiled grid2cube problem, but on the plus side you can ignore it and go back to the older build that gave you the right answer. Edan. Dear SIESTA users, Hello and good day! I am trying to get the isosurface of a nanotube usind grid2cube tool and LDOS. The problem is that I am getting wrong values for my unit-cell vectors like 75.58907511097422 0.000 0.000 0.000 56.69180633323067 0.000 0.000 0.000 37.24840648781031 while my unit-cell vectors are 40.000 0. 0. 0. 30.000 0. 0. 0. 19.7110 snipped
[SIESTA-L] grid2cube error
Dear SIESTA users, Hello and good day! I am trying to get the isosurface of a nanotube usind grid2cube tool and LDOS. The problem is that I am getting wrong values for my unit-cell vectors like 75.58907511097422 0.000 0.000 0.000 56.69180633323067 0.000 0.000 0.000 37.24840648781031 while my unit-cell vectors are 40.000 0. 0. 0. 30.000 0. 0. 0. 19.7110 I compiled the grid2cube.f with pgf95 (compilation with the gfortran gave me some very wired result 5.331830853490903E-315 0.000.00 4.082735856457724E-173 5.329709582640484E-315 0.00 0.00 -9.856650941703802E+041 1.533163531276712E-312 and ended up with the following error ERROR: this progam can only handle orthogonal cells with vectors pointing in the X, Y and Z directions Can anyone help me with this? Regards Javad
Re: [SIESTA-L] grid2cube error
Javad, The code is converting your lattice vectors from Angstroms to Bohrs (watch out for this with things like nuclear positions too). I don't know what's going on with your recompiled grid2cube problem, but on the plus side you can ignore it and go back to the older build that gave you the right answer. Edan. Dear SIESTA users, Hello and good day! I am trying to get the isosurface of a nanotube usind grid2cube tool and LDOS. The problem is that I am getting wrong values for my unit-cell vectors like 75.58907511097422 0.000 0.000 0.000 56.69180633323067 0.000 0.000 0.000 37.24840648781031 while my unit-cell vectors are 40.000 0. 0. 0. 30.000 0. 0. 0. 19.7110 snipped
[SIESTA-L] grid2cube
dear frnds, when i use grid2cube it takes only normal XYZ coordinates..but if my original calculation is with Fractional coordinate with some other lattice vectors,then i can not use grid2cube..ir gives error..so what is the method so tht in any atomic coordinate format we can use grid2cube?please reply regards, Saswata - Heres a new way to find what you're looking for - Yahoo! Answers
Re: [SIESTA-L] grid2cube
Andrei Postnikov wrote: On Sun, 26 Jun 2005, xianghjun wrote: | Dear Andrei Postnikov, | I have tried rho2xsf, and it works well. | Now I want to plot the Fermi surface using Xcrysden. | I learn that you have a program named ene2bxsf to do this job. | Would you please send a copy of ene2bxsf to me? | Thanks a lot. | | Best regards, | xianghjun Dear Xianghjun, please find in the attachment a code to calculate Fermi surface file in Xcrysden. I did not check it extensively, but it seems to work also with the version 1.4 (that with an additional option to plot several sheets of the Fermi surface in the same plot). Please let me know if you encounter any problems. Be sure that you use many enough k-points without shifting. Good luck, Andrei C C ene2bxsf, a script to make the band-XSF file (for plotting C the Fermi surface) from siesta KP and EIG files. C The k-mesh must be generated without shift C (requirement of the BXSF format). C C Written by Andrei Postnikov, Mar 2005 C [EMAIL PROTECTED] C program ene2bxsf implicit none integer MKP,MNB parameter (MKP=8000,MNB=500) integer ii1,ii2,ii3,io1 parameter (ii1=11,ii2=12,ii3=13,io1=14) integer ii,jj,nbands,nbmin,nbmax,nkp,ikp,ndum,iis, .mdiv1,mdiv2,mdiv3,ndiv(3,MKP),ind,irrek(MKP),nspin,is, .iband,iik,idiv1,idiv2,idiv3,itry1,itry2,itry3,ib, .homo(2),lumo(2),ik,in2,in3 character inpfil*60,outfil*60,syslab*30,suffix*6 real*8 cell(3,3),efermi,twopi,rcell(3,3),small,relmin(3), . relk(3,MKP),kkp(3),eneb(MNB,2),enek(MKP),dum equivalence (eneb,enek) parameter (small=1.0d-04) C C string manipulation functions in Fortran used below: C len_trim(string): returns the length of string C without trailing blank characters, C char(integer) : returns the character in the specified position C of computer's ASCII table, i.e. char(49)=1 C twopi = 8.d0*atan(1.d0) write (6,701) 701 format( Specify SystemLabel (or 'siesta' if none): ,$) read (5,*) syslab C --- open .XV and .EIG : inpfil = syslab(1:len_trim(syslab))//'.XV' open (ii1,file=inpfil,form='formatted',status='old',err=801) write (6,*) 'Found and opened: ',inpfil inpfil = syslab(1:len_trim(syslab))//'.EIG' open (ii2,file=inpfil,form='formatted',status='old',err=801) write (6,*) 'Found and opened: ',inpfil C --- read Fermi energy and total number of bands from .EIG : read (ii2,*) efermi read (ii2,*) nbands, nspin, nkp if (nbands.gt.MNB) then write (6,*) ' nbands=',nbands,' .gt. MNB=',MNB stop endif if (nspin.ne.1.and.nspin.ne.2) then write (6,*) 'A problem encountered: nspin=',nspin stop endif if (nkp.gt.MKP) then write (6,*) ' nkp=',nkp,' .gt. MKP=',MKP stop endif C --- finds bands crossing the Fermi energy: do is=1,nspin homo(is)=0 ! higest (partially?) occupied band lumo(is)=nbands+1! lowest (partially?) unoccupied band enddo write (6,*) ' nkp=',nkp,' nbands=',nbands do ik=1,nkp read (ii2,(i5,10f12.5,/,(5x,10f12.5))) iik, ! written in . ((eneb(ib,is),ib=1,nbands),is=1,min(nspin,2)) ! ioeif.f if (iik.ne.ik) then write (6,*) ' iik=',iik,'.ne. ik=',ik,' for spin ',is stop endif do is=1,nspin do ib=1,nbands if (eneb(ib,is).lt.efermi.and.ib.gt.homo(is)) homo(is) = ib if (eneb(ib,is).gt.efermi.and.ib.lt.lumo(is)) lumo(is) = ib enddo enddo enddo do is=1,nspin write (6,*) ' is=',is,' homo, lumo=',homo(is),lumo(is) if (homo(is).lt.lumo(is)) write (6,201) is, homo(is),lumo(is) enddo C --- read cell vectors from .XV, convert to Ang, find reciprocal: do ii=1,3 read (ii1,*,end=803,err=803) (cell(ii,jj),jj=1,3) enddo close (ii1) call inver3(cell,rcell) C write (6,*) ' cell:' C do ii=1,3 C write(6,'(3f15.6)') (cell(ii,jj),jj=1,3) C enddo C write (6,*) ' rcell:' C do ii=1,3 C write(6,'(3f15.6)') (rcell(ii,jj),jj=1,3) C enddo C --- open .KP as old: inpfil = syslab(1:len_trim(syslab))//'.KP' open (ii3,file=inpfil,form='formatted',status='old',err=801) write (6,*) 'Found and opened: ',inpfil C --- read k-points from the .KP file and recover their fractional C coordinates in terms of reciprocal vectors: read (ii3,*) nkp relmin(:)=1.d0/small do ikp=1,nkp read (ii3,*) iik,(kkp(jj),jj=1,3) if (iik.ne.ikp) then write (6,*) ' a mess in KP list: read in iik=',iik, .', but expected ikp=',ikp stop endif C --- find relative coordinates of k-point: do ii=1,3
Re: [SIESTA-L] grid2cube
On Sun, 26 Jun 2005, xianghjun wrote: | Dear Andrei Postnikov, | I have tried rho2xsf, and it works well. | Now I want to plot the Fermi surface using Xcrysden. | I learn that you have a program named ene2bxsf to do this job. | Would you please send a copy of ene2bxsf to me? | Thanks a lot. | | Best regards, | xianghjun Dear Xianghjun, please find in the attachment a code to calculate Fermi surface file in Xcrysden. I did not check it extensively, but it seems to work also with the version 1.4 (that with an additional option to plot several sheets of the Fermi surface in the same plot). Please let me know if you encounter any problems. Be sure that you use many enough k-points without shifting. Good luck, Andrei C C ene2bxsf, a script to make the band-XSF file (for plotting C the Fermi surface) from siesta KP and EIG files. C The k-mesh must be generated without shift C (requirement of the BXSF format). C C Written by Andrei Postnikov, Mar 2005 C [EMAIL PROTECTED] C program ene2bxsf implicit none integer MKP,MNB parameter (MKP=8000,MNB=500) integer ii1,ii2,ii3,io1 parameter (ii1=11,ii2=12,ii3=13,io1=14) integer ii,jj,nbands,nbmin,nbmax,nkp,ikp,ndum,iis, .mdiv1,mdiv2,mdiv3,ndiv(3,MKP),ind,irrek(MKP),nspin,is, .iband,iik,idiv1,idiv2,idiv3,itry1,itry2,itry3,ib, .homo(2),lumo(2),ik,in2,in3 character inpfil*60,outfil*60,syslab*30,suffix*6 real*8 cell(3,3),efermi,twopi,rcell(3,3),small,relmin(3), . relk(3,MKP),kkp(3),eneb(MNB,2),enek(MKP),dum equivalence (eneb,enek) parameter (small=1.0d-04) C C string manipulation functions in Fortran used below: C len_trim(string): returns the length of string C without trailing blank characters, C char(integer) : returns the character in the specified position C of computer's ASCII table, i.e. char(49)=1 C twopi = 8.d0*atan(1.d0) write (6,701) 701 format( Specify SystemLabel (or 'siesta' if none): ,$) read (5,*) syslab C --- open .XV and .EIG : inpfil = syslab(1:len_trim(syslab))//'.XV' open (ii1,file=inpfil,form='formatted',status='old',err=801) write (6,*) 'Found and opened: ',inpfil inpfil = syslab(1:len_trim(syslab))//'.EIG' open (ii2,file=inpfil,form='formatted',status='old',err=801) write (6,*) 'Found and opened: ',inpfil C --- read Fermi energy and total number of bands from .EIG : read (ii2,*) efermi read (ii2,*) nbands, nspin, nkp if (nbands.gt.MNB) then write (6,*) ' nbands=',nbands,' .gt. MNB=',MNB stop endif if (nspin.ne.1.and.nspin.ne.2) then write (6,*) 'A problem encountered: nspin=',nspin stop endif if (nkp.gt.MKP) then write (6,*) ' nkp=',nkp,' .gt. MKP=',MKP stop endif C --- finds bands crossing the Fermi energy: do is=1,nspin homo(is)=0 ! higest (partially?) occupied band lumo(is)=nbands+1! lowest (partially?) unoccupied band enddo write (6,*) ' nkp=',nkp,' nbands=',nbands do ik=1,nkp read (ii2,(i5,10f12.5,/,(5x,10f12.5))) iik, ! written in . ((eneb(ib,is),ib=1,nbands),is=1,min(nspin,2)) ! ioeif.f if (iik.ne.ik) then write (6,*) ' iik=',iik,'.ne. ik=',ik,' for spin ',is stop endif do is=1,nspin do ib=1,nbands if (eneb(ib,is).lt.efermi.and.ib.gt.homo(is)) homo(is) = ib if (eneb(ib,is).gt.efermi.and.ib.lt.lumo(is)) lumo(is) = ib enddo enddo enddo do is=1,nspin write (6,*) ' is=',is,' homo, lumo=',homo(is),lumo(is) if (homo(is).lt.lumo(is)) write (6,201) is, homo(is),lumo(is) enddo C --- read cell vectors from .XV, convert to Ang, find reciprocal: do ii=1,3 read (ii1,*,end=803,err=803) (cell(ii,jj),jj=1,3) enddo close (ii1) call inver3(cell,rcell) C write (6,*) ' cell:' C do ii=1,3 C write(6,'(3f15.6)') (cell(ii,jj),jj=1,3) C enddo C write (6,*) ' rcell:' C do ii=1,3 C write(6,'(3f15.6)') (rcell(ii,jj),jj=1,3) C enddo C --- open .KP as old: inpfil = syslab(1:len_trim(syslab))//'.KP' open (ii3,file=inpfil,form='formatted',status='old',err=801) write (6,*) 'Found and opened: ',inpfil C --- read k-points from the .KP file and recover their fractional C coordinates in terms of reciprocal vectors: read (ii3,*) nkp relmin(:)=1.d0/small do ikp=1,nkp read (ii3,*) iik,(kkp(jj),jj=1,3) if (iik.ne.ikp) then write (6,*) ' a mess in KP list: read in iik=',iik, .', but expected ikp=',ikp stop endif C --- find relative coordinates of k-point: do ii=1,3 relk(ii,ikp)=(
Re: [SIESTA-L] grid2cube
Andrei Postnikov wrote:
Dear Miguel and Rudy (and all),
now that we are discussing this topic, I also have a script
to convert RHO and other grid properties into XCrysden format.
I attach a Fortran source and a README file.
Your suggestions and criticisms are welcome.
(Miguel: you did not attach your script in your mail,
at least it didn't go to the list).
For whoever is interested, I also have a tool to plot Fermi surfaces
from SIESTA data with XCrysden.
As you may figure out, a tool to transfer wavefunctions with XCrysden is
not yet ready.
Best regards,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Institut fuer Festkoerperforschung - FZ Juelich, D-52425 Juelich, Germany |
+-- [EMAIL PROTECTED] - http://www.home.uni-osnabrueck.de/apostnik/ --+
On Mon, 25 Apr 2005, Miguel Pruneda wrote:
| Dear Rudy (and all),
|
| As far as I know, the format cube is only valid for orthogonal cells. There
| are other options to plot .RHO (and .DRHO, .VH, .VT, etc). Some of them are
| included in the siesta/Utils directory. Check the mailing-list history,
because
| this is a frequent topic of discussion.
|
| You can also use the format of XCrysden (called xfs) to plot 3D surfaces. I
| attach a script similar to grid2cube.f, written in f77, that you can use in
the
| same way as grid2cube. You can download XCrysden at: http://www.xcrysden.org/
|
| Cheers,
| Miguel
|
| Missatge citat per Rudy Coquet [EMAIL PROTECTED]:
|
| Dear SIESTA users,
|
| I would like to know if there is an easy way to convert a .RHO file to a
| cube file? Usually grid2cube works fine but I have a non-orthogonal
| cell so I cannot use it.
|
| Thank you,
|
| Rudy Coquet
| Cardiff Universtity, UK.
|
|
|
|
|
| -
| This mail sent through IMP: http://horde.org/imp/
|
|
C
C rho2xsf, a script to transform 3-dim grid function
C (i.e. LDOS, RHO, DRHO, etc.) written in SIESTA
C by subr. iorho
C into a grid for XCrysden
C
C !!! IMPORTANT -- !!!
C compile this code with the same compiler switches as Siesta,
C otherwise reading the data from unformatted files will be spoiled.
C
C Written by Andrei Postnikov, Mar 2005
C [EMAIL PROTECTED]
C
program rho2xsf
implicit none
integer MPTS,mesh0(3),mesh1(3),ip,nspin,is,ii,jj,
.iat,nat,ityp,nz,ix,iy,iz,ind,mn,
.ixmax,iymax,izmax,ixmin,iymin,izmin
parameter (MPTS=1)
character inpfil*60,outfil*60,syslab*30,suffix*6
real*8 cell(3,3),coord(3),b2ang
parameter (b2ang=0.529177) ! Bohr to Angstroem
real func(MPTS),fdum ! NB! single precision, as in iorho.F
real fmax,fmin
C
C string manipulation functions in Fortran used below:
C len_trim(string): returns the length of string
C without trailing blank characters,
C char(integer) : returns the character in the specified position
C of computer's ASCII table, i.e. char(49)=1
C
write (6,701)
701 format( Specify SystemLabel (or 'siesta' if none): ,$)
read (5,*) syslab
inpfil = syslab(1:len_trim(syslab))//'.XV'
open (11,file=inpfil,form='formatted',status='old',err=801)
write (6,*) 'Found and opened: ',inpfil
C reads from .XV and writes into .XSF file in XCrysden format:
outfil = syslab(1:len_trim(syslab))//'.XSF'
open (12,file=outfil,form='formatted',status='new',err=802)
write (6,*) 'Opened as new:',outfil
C --- write crystal structure data:
write (12,'(a7)') 'CRYSTAL'
write (12,'(a7)') 'PRIMVEC'
do ii=1,3
read (11,*,end=803,err=803) (cell(ii,jj),jj=1,3)
write (12,204) (cell(ii,jj)*b2ang,jj=1,3)
enddo
write (12,'(a9)') 'PRIMCOORD'
read (11,*,end=804,err=804) nat
write (12,'(i4,a3)') nat,' 1'
do iat=1,nat
read (11,*,end=805,err=805) ityp, nz, (coord(ii),ii=1,3)
write (12,201) nz, (coord(ii)*b2ang,ii=1,3)
enddo
close (11)
C --- finished with .XV; now look for grid data files to include:
C
101 write (6,702)
702 format (' Add grid property (LDOS, RHO, ...;',
.' or BYE if none): ',$)
read (5,*) suffix
inpfil = syslab(1:len_trim(syslab))//
. '.'//suffix(1:len_trim(suffix))
open (11,file=inpfil,form='unformatted',status='old',err=806)
write (6,*) 'Found and opened: ',inpfil(1:len_trim(inpfil))
read (11,err=807) cell
read (11,err=808) mesh0, nspin
C
C --- Here, introdruce mesh step (keep every mn's point along
C each grid dimension).
11 write (6,'(a18,3i5)') 'Grid divisions: ',mesh0
write (6,'(a39,$)') Keep for XSF file every N'th point, N=
read (5,*) mn
if (mn.le.0) then
write (6,*) ' N must be positive, try again'
Re: [SIESTA-L] grid2cube
Dear Miguel and Rudy (and all),
now that we are discussing this topic, I also have a script
to convert RHO and other grid properties into XCrysden format.
I attach a Fortran source and a README file.
Your suggestions and criticisms are welcome.
(Miguel: you did not attach your script in your mail,
at least it didn't go to the list).
For whoever is interested, I also have a tool to plot Fermi surfaces
from SIESTA data with XCrysden.
As you may figure out, a tool to transfer wavefunctions with XCrysden is
not yet ready.
Best regards,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Institut fuer Festkoerperforschung - FZ Juelich, D-52425 Juelich, Germany |
+-- [EMAIL PROTECTED] - http://www.home.uni-osnabrueck.de/apostnik/ --+
On Mon, 25 Apr 2005, Miguel Pruneda wrote:
| Dear Rudy (and all),
|
| As far as I know, the format cube is only valid for orthogonal cells. There
| are other options to plot .RHO (and .DRHO, .VH, .VT, etc). Some of them are
| included in the siesta/Utils directory. Check the mailing-list history,
because
| this is a frequent topic of discussion.
|
| You can also use the format of XCrysden (called xfs) to plot 3D surfaces. I
| attach a script similar to grid2cube.f, written in f77, that you can use in
the
| same way as grid2cube. You can download XCrysden at: http://www.xcrysden.org/
|
| Cheers,
| Miguel
|
| Missatge citat per Rudy Coquet [EMAIL PROTECTED]:
|
| Dear SIESTA users,
|
| I would like to know if there is an easy way to convert a .RHO file to a
| cube file? Usually grid2cube works fine but I have a non-orthogonal
| cell so I cannot use it.
|
| Thank you,
|
| Rudy Coquet
| Cardiff Universtity, UK.
|
|
|
|
|
| -
| This mail sent through IMP: http://horde.org/imp/
|
|C
C rho2xsf, a script to transform 3-dim grid function
C (i.e. LDOS, RHO, DRHO, etc.) written in SIESTA
C by subr. iorho
C into a grid for XCrysden
C
C !!! IMPORTANT -- !!!
C compile this code with the same compiler switches as Siesta,
C otherwise reading the data from unformatted files will be spoiled.
C
C Written by Andrei Postnikov, Mar 2005
C [EMAIL PROTECTED]
C
program rho2xsf
implicit none
integer MPTS,mesh0(3),mesh1(3),ip,nspin,is,ii,jj,
.iat,nat,ityp,nz,ix,iy,iz,ind,mn,
.ixmax,iymax,izmax,ixmin,iymin,izmin
parameter (MPTS=1)
character inpfil*60,outfil*60,syslab*30,suffix*6
real*8 cell(3,3),coord(3),b2ang
parameter (b2ang=0.529177) ! Bohr to Angstroem
real func(MPTS),fdum ! NB! single precision, as in iorho.F
real fmax,fmin
C
C string manipulation functions in Fortran used below:
C len_trim(string): returns the length of string
C without trailing blank characters,
C char(integer) : returns the character in the specified position
C of computer's ASCII table, i.e. char(49)=1
C
write (6,701)
701 format( Specify SystemLabel (or 'siesta' if none): ,$)
read (5,*) syslab
inpfil = syslab(1:len_trim(syslab))//'.XV'
open (11,file=inpfil,form='formatted',status='old',err=801)
write (6,*) 'Found and opened: ',inpfil
C reads from .XV and writes into .XSF file in XCrysden format:
outfil = syslab(1:len_trim(syslab))//'.XSF'
open (12,file=outfil,form='formatted',status='new',err=802)
write (6,*) 'Opened as new:',outfil
C --- write crystal structure data:
write (12,'(a7)') 'CRYSTAL'
write (12,'(a7)') 'PRIMVEC'
do ii=1,3
read (11,*,end=803,err=803) (cell(ii,jj),jj=1,3)
write (12,204) (cell(ii,jj)*b2ang,jj=1,3)
enddo
write (12,'(a9)') 'PRIMCOORD'
read (11,*,end=804,err=804) nat
write (12,'(i4,a3)') nat,' 1'
do iat=1,nat
read (11,*,end=805,err=805) ityp, nz, (coord(ii),ii=1,3)
write (12,201) nz, (coord(ii)*b2ang,ii=1,3)
enddo
close (11)
C --- finished with .XV; now look for grid data files to include:
C
101 write (6,702)
702 format (' Add grid property (LDOS, RHO, ...;',
.' or BYE if none): ',$)
read (5,*) suffix
inpfil = syslab(1:len_trim(syslab))//
. '.'//suffix(1:len_trim(suffix))
open (11,file=inpfil,form='unformatted',status='old',err=806)
write (6,*) 'Found and opened: ',inpfil(1:len_trim(inpfil))
read (11,err=807) cell
read (11,err=808) mesh0, nspin
C
C --- Here, introdruce mesh step (keep every mn's point along
C each grid dimension).
11 write (6,'(a18,3i5)') 'Grid divisions: ',mesh0
write (6,'(a39,$)') Keep for XSF file every N'th point, N=
read (5,*) mn
if (mn.le.0) then
write (6,*) ' N must be positive, try again'
goto 11
endif
if
Re: [SIESTA-L] grid2cube
Dear Rudy (and all), As far as I know, the format cube is only valid for orthogonal cells. There are other options to plot .RHO (and .DRHO, .VH, .VT, etc). Some of them are included in the siesta/Utils directory. Check the mailing-list history, because this is a frequent topic of discussion. You can also use the format of XCrysden (called xfs) to plot 3D surfaces. I attach a script similar to grid2cube.f, written in f77, that you can use in the same way as grid2cube. You can download XCrysden at: http://www.xcrysden.org/ Cheers, Miguel Missatge citat per Rudy Coquet [EMAIL PROTECTED]: Dear SIESTA users, I would like to know if there is an easy way to convert a .RHO file to a cube file? Usually grid2cube works fine but I have a non-orthogonal cell so I cannot use it. Thank you, Rudy Coquet Cardiff Universtity, UK. - This mail sent through IMP: http://horde.org/imp/
Re: [SIESTA-L] grid2cube
Hi Rudy, I have been using XCrysDen and I think it handles non-orthogonal cells, provided you supply the data in the XCrysDen format. At least I have been able to plot the charge density of a graphene sheet using it. You have to write a small fortran program to write the data in a readable format, but this is pretty easy to do. Try looking at the XXrysDen homepage: http://www.xcrysden.org Regards, Marcos On Mon, 2005-04-25 at 12:08, Rudy Coquet wrote: Dear SIESTA users, I would like to know if there is an easy way to convert a .RHO file to a cube file? Usually grid2cube works fine but I have a non-orthogonal cell so I cannot use it. Thank you, Rudy Coquet Cardiff Universtity, UK. -- Dr. Marcos Veríssimo Alves Departamento de Física Universidade Federal de São Carlos São Carlos, SP - Brasil http://joselitosn.df.ufscar.br/~dm/equipe/verissim.htm *** Dr. Marcos Verissimo Alves Physics Department Universidade Federal de Sao Carlos Sao Carlos, SP - Brazil http://joselitosn.df.ufscar.br/~dm/equipe/verissim-en.htm
