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Charge state
Posted: Thu Dec 13, 2007 7:19 am
by saswata
How can I get the charge state of a particular atom after a vasp run.I mean I want to run a system with a particular doped atom and after Geometry optimization I want to know whether the doped atom is in cationic state of anionic state?In the OUTCAR file is it possible to get this?if so please help me.
Charge state
Posted: Thu Dec 13, 2007 8:16 am
by admin
From the standard vasp output (OUTCAR) you can get a hint by having a look at the local partial charges (set the LORBIT tag in INCAR appropriately), but please note that these number are obtained form integrating the charge density in a sphere (r=RWIGS) centered at each ion's site (this has been discussed in the forum before)