UT theoretical chemistry code forum

Thank Graeme's reply. More detailed, Should I start the vasp calculation from scratch? May I use the optimized (relaxed) structure from the previous vasp calculation which used the default FFT grid number and just do one-step ionic step calculation using the new FFT grid number? Since my system is q...

Hi, all, I'm new to bader analysis. I want to do a test to check if the increased FFT grid resolution will importantly influence the bader charge of my system. My question is how to increade the FFT grid resolution in the code? From the source code, it seems the FFT grids numbers are read from the C...