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CHGCAR unit
Posted: Wed Jul 05, 2006 5:21 pm
by sf
I apologize for asking such a question, but what is the unit used in CHGCAR ? Is it a number of electrons ?
Thank you.
CHGCAR unit
Posted: Thu Jul 06, 2006 12:01 am
by juwono
Its the charge at each grid. If you specify NGXF=10
NGYF=10 NGZF=20 (for example) in your INCAR, then youl'll have 10X10X20 numbers in your CHGCAR.
CHGCAR unit
Posted: Thu Jul 06, 2006 2:20 pm
by sf
Sorry, I was asking about the "physical unit". One find rhô*V in CHGCAR. Is V in angstroëm^3 ? and rhô ?
In other words, if I draw an isosurface with the values enclosed in CHGCAR (eg. with p4vasp or vaspview), what is the "physical unit" of the value I select to draw it ?
CHGCAR unit
Posted: Tue Jul 11, 2006 8:40 am
by admin
the unit in CHGCAR is electrons.