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
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
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
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
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
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.
|
|
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
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
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.
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
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