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can the vasp code before 4.6.31 calculate Bader?
Posted: Mon Apr 06, 2009 4:57 pm
by ice_rain
I learn from the forum that if one want to do Bader analysis, he must calculate the core charge. I want to know whether the version of vasp 4.6.31 is mandatory.
Re: can the vasp code before 4.6.31 calculate Bader?
Posted: Mon Apr 06, 2009 5:34 pm
by graeme
Version 4.6.31 or later is needed to write the core charges. In some cases, the core charge is essential for the accurate calculation of Bader charges.