Charge state
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saswata
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Charge state
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.
Last edited by saswata on Thu Dec 13, 2007 7:19 am, edited 1 time in total.
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admin
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Charge state
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)
Last edited by admin on Thu Dec 13, 2007 8:16 am, edited 1 time in total.