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
