Hi Pablo, I'm writing a conversion utility for taking the siesta output and putting into XSF format. http://www.xcrysden.org/
It is distributed under the GPL. And most importantly, the file format is documented: http://www.xcrysden.org/doc/XSF.html The conversion utility is based off of your grid2cube utility. I almost have it working, however it seems like the atoms and charge density grid are not lining up correctly. I think there is some overall shift in the atomic positions which I am not taking into account. I'm reading the atomic positions in from .XV file. Can you help? Bests, On Wed, 2004-08-25 at 04:24, Pablo Ordejon wrote:
Hi, Nick. The problem with non-orthogonal cells that, due to the lack of documentation on the CUBE format, I could not find out the way to make it work. At least, the visualization tools I use (mainly MOLEKEL) could not handle it. If anyone knows how to handle nonorthogonal cells with CUBE, I would apreciate any hint. Now: concerning Siesta: you can use DENCHAR. It currently does not have the capability of plotting LDOS (I plan to implement it for future versions, though). But you can plot individual wavefunctions instead. The version of DENCHAR which comes with Siesta1.3 only handles wavefunctions in the Gamma point, which is usually enough for most purposes. I also have a version which can plot any wavefunction at any k-point, which I will include in the next release of SIESTA. If you are in desperate need, I could make it available to you now. Pablo Ordejon Mensaje citado por "Nichols A. Romero" <[EMAIL PROTECTED]>: > Hi, > > Using the LocalDensityOfStates tag in SIESTA, one can get the charge > density (on the grid) from bands within a given energy window. The > grid2cube utility program can convert the .LDOS files into the gaussian > cube format. Unfortunately, it can only handle orthogonal cells. Has > anyone implemented a version that can handle non-orthogonal cells? Or > perhaps knows of a way to do this by some other means? > > Bests, > -- > Nichols A. Romero > > 4-133 ESB, MC 704 508 East Michigan Avenue > 1110 West Green Street Apartment 12 > Urbana, IL 61801-3080 Urbana, IL 61801-5176 > (217) 333-6108 (217) 417-5210 > ------------------------------------------------- This mail sent through IMP: http://horde.org/imp/
-- Nichols A. Romero 4-133 ESB, MC 704 508 East Michigan Avenue 1110 West Green Street Apartment 12 Urbana, IL 61801-3080 Urbana, IL 61801-5176 (217) 333-6108 (217) 417-5210
