Dear VASP-support,
I would like to know what the unit of the total charge (printed in OUTCAR) is.
Thank you.
With kind regards, Siaufung Dang
units of total charge in OUTCAR
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nwan
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Re: units of total charge in OUTCAR
This file contains the lattice vectors, atomic coordinates, the total charge density multiplied by the volume $ \rho(r)* V_{\rm cell}$ on the fine FFT-grid (NG(X,Y,Z)F), and the PAW one-center occupancies.
see http://cms.mpi.univie.ac.at/vasp/vasp/CHGCAR_file.html for more detail.
if you sum all the numbers in CHGCAR and divide it by the number of grids then you will get the number of electrons
see http://cms.mpi.univie.ac.at/vasp/vasp/CHGCAR_file.html for more detail.
if you sum all the numbers in CHGCAR and divide it by the number of grids then you will get the number of electrons