UT theoretical chemistry code forum

Dear all,

i would like to use chgdiff.pl in order to obtain difference charge density of the system in charged (+1) and neutral state. in other words diff=system(+1)-system(0) in order to observe charge localization. but the size of CHGCARs are not same so the script gives an error message: "Number of points not same in two files!" is there a way to obtain such a difference? (the supercell size and the number of atoms are same in both case)

Thank you very much in advance...

Check the size of the charge density grid at the top of each CHGCAR file. VASP may choose a different value for your charged and neutral system (or if you ran one with a different number of processors). To force them to be the same, set NGXF,NGYF, and NGZF in your INCAR file.