Dear SIESTA users,
I am trying to make a test with SIESTA 3.2 to calculate the bader analysis. I am asking to SIESTA write the "Bader charge" (which, according to SIESTA manual, this charge is the sum of the electronic valence charge density and a set of “model core charges” placed at the atomic sites). After the program run, a file SystemLabel.BADER is generated and according to the SIESTA 3.2 Manual (page 76), this file can be converted to "cube" format by the grid2cube program. The problem is that grid2cube only read files in "rho", "drho", "ldos", "vh", or "vt" formats. Anyone can give me any suggestion how to convert from "BADER" format to "cube" format? PS.: I tried to change the grid2cube.f set larger the parameter maxp and natmax larger than defaults and at the beginning of the program I added: If (task .eq. 'bader') then fnamein = paste(sysname, '.BADER') but the program did not read the SystemLabel.BADER file. Many thanks in advance, Renato B. S.
