CHGCAR size changes
Posted: Tue May 17, 2016 12:37 am
I have a molecule above a slab. I've broken this into 3 systems: 1) the full system of molecule and slab, 2) the slab and 3) just the molecule. Each one runs successfully. However, the CHGCAR files are different sizes, and I want to use VESTA to produce charge density difference images, by subtracting the 3 systems.
I use the same KPOINTS file, with a 3x3x1 Monkhorst-pack grid. NGX, Y, and Z appear to be the same (112, 112, 140), in the vasprun.xml file. What other setting do I need to ensure that all 3 systems will have the same size CHGCAR?
Thanks,
Mark
I use the same KPOINTS file, with a 3x3x1 Monkhorst-pack grid. NGX, Y, and Z appear to be the same (112, 112, 140), in the vasprun.xml file. What other setting do I need to ensure that all 3 systems will have the same size CHGCAR?
Thanks,
Mark