In data 30 luglio 2009 alle ore 07:54:55, vamsi kv <vamsi.iisc at gmail.com> ha scritto: > so the thing i want to know is is there any way to pull the charge > density information and plot it using different software like MATLAB.
The post-processing utility (pp.x) can extract the charge density and save it in several formats; it can also compute directly the charge density difference from two system sharing the same unit cell (actually, any linear combination of charge densities). It can also output the density (or any other quantity you ask it to extract) in several formats. Some of these formats are quite self-explanatory or widely documented, like the XCrysDen format <http://www.xcrysden.org/doc/XSF.html> or the gaussian cube format <http://local.wasp.uwa.edu.au/~pbourke/dataformats/cube/>. Although it could be easily done, there is no option to save the output in matlab format. What you can do is write a mini-program (can be done in matlab itself) to import one of the other formats, or write an output subroutine that saves in matlab format (you have to know a bit of fortran). best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
