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ICHARG-tag

ICHARG= 0 | 1 | 2 | 4

Default:      
ICHARG = 2 if ISTART=0
  = 0 else


This flag determines how to construct the 'initial' charge density.

0
Calculate charge density from initial orbitals.

Mind: if ISTART is internally reset due to an invalid WAVECAR-file the parameter ICHARG will be set to ICHARG=2.

1
Read the charge density from file CHGCAR , and extrapolate from the old positions (on CHCGAR) to the new positions using a linear combination of atomic charge densities. In the PAW method, there is however one important point to keep in mind. For the on-site densities (that is the densities within the PAW sphere) only l-decomposed charge densities up to LMAXMIX are written. Upon restart the energies might therefore differ slightly from the fully converged energies. The discrepancies can be large for the L(S)AD+U method. In this case, one might need to increase LMAXMIX to 4 (d-elements) or even 6 (f-elements) (see Section 6.63).

2
Take superposition of atomic charge densities

4
up from VASP.5.1 only: read potential from file POT . The local potential on the file POT is written by the optimized effective potential methods (OEP), if the flag LVTOT = .TRUE. is supplied in the INCAR file.

+10
non-selfconsistent calculation

Adding ten to the value of ICHARG (e.g. using 11,12 or the less convenient value 10) means that the charge density will be kept constant during the whole electronic minimization.

There are several reasons why to use this flag:

If ICHARG is set to 11 or 12, it is strongly recommened to set LMAXMIX to twice the maximum l-quantum number in the pseudpotentials. Thus for s and p elements LMAXMIX should be set to 2, for d elements LMAXMIX should be set to 4, and for f elements LMAXMIX should be set to 6 (see section 6.63).

The initial charge density is of importance in the following cases:


next up previous contents index
Next: INIWAV-tag Up: The INCAR File Previous: ISTART-tag   Contents   Index
N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at