ICHARG: Difference between revisions
No edit summary |
No edit summary |
||
| Line 25: | Line 25: | ||
::To obtain the eigenvalues (for band structure plots) or the DOS for a given charge density read from {{FILE|CHGCAR}}. The selfconsistent {{FILE|CHGCAR}} file must be determined beforehand doing by a fully self-consistent calculation with a k-point grid spanning the entire Brillouin zone. | ::To obtain the eigenvalues (for band structure plots) or the DOS for a given charge density read from {{FILE|CHGCAR}}. The selfconsistent {{FILE|CHGCAR}} file must be determined beforehand doing by a fully self-consistent calculation with a k-point grid spanning the entire Brillouin zone. | ||
:*{{TAG|ICHARG}}=12 | :*{{TAG|ICHARG}}=12== Example Calculations using this Tag == | ||
{{TAG|beta-tin Si}}, {{TAG|cd Si volume relaxation}}, {{TAG|collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation}}, {{TAG|dielectric properties of Si}}, {{TAG|graphite interlayer distance}}, {{TAG|graphite MBD binding energy}}, {{TAG|graphite TS binding energy}}, {{TAG|H2O}}, {{TAG|H2O vibration}} | |||
::Non-selfconsistent calculations for a superposition of atomic charge densities. This is in the spirit of the non-selfconsistent Harris-Foulkes functional. The stress and the forces calculated by VASP are correct, and it is absolutely possible to perform an ab-initio MD for the non-selfconsistent [[Harris-Foulkes functional]]. | ::Non-selfconsistent calculations for a superposition of atomic charge densities. This is in the spirit of the non-selfconsistent Harris-Foulkes functional. The stress and the forces calculated by VASP are correct, and it is absolutely possible to perform an ab-initio MD for the non-selfconsistent [[Harris-Foulkes functional]]. | ||
| Line 37: | Line 38: | ||
*For all algorithms except {{TAG|IALGO}}=5X the initial charge density is used to set up the initial Hamiltonian which is used in the first few ({{TAG|NELMDL}}) non selfconsistent steps. | *For all algorithms except {{TAG|IALGO}}=5X the initial charge density is used to set up the initial Hamiltonian which is used in the first few ({{TAG|NELMDL}}) non selfconsistent steps. | ||
== Example Calculations using this Tag == | |||
{{TAG|cd Si}}, {{TAG|cd Si relaxation}}, {{TAG|CO on Ni 111 surface}}, {{TAG|H2O molecular dynamics}}, {{TAG|fcc Ni}}, {{TAG|Ni 100 surface bandstructure}}, {{TAG|Ni 111 surface high precision}}, {{TAG|Ni 100 surface relaxation}}, {{TAG|fcc Si bandstructure}}, {{TAG|STM of graphene}}, {{TAG|STM of graphite}} | |||
---- | ---- | ||
[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]] | [[Category:INCAR]] | ||
Revision as of 12:13, 15 February 2017
ICHARG = 0 | 1 | 2 | 4
| Default: ICHARG | = 2 | if ISTART=0 |
| = 0 | else |
Description: ICHARG determines how VASP constructs the initial charge density.
- ICHARG=0
- Calculate charge density from initial wave functions.
- If ISTART is internally reset due to an invalid WAVECAR-file ICHARG will be set to ICHARG=2.
- ICHARG=1
- Read the charge density from file CHGCAR, and extrapolate from the old positions (on CHGCAR) 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)DA+U method. In this case, one might need to increase LMAXMIX to 4 (d-elements) or even 6 (f-elements).
- ICHARG=2
- Take superposition of atomic charge densities
- ICHARG=4
- Supported as of VASP.5.1: 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.
- ICHARG+10
- non-selfconsistent calculations: Adding 10 to the value of ICHARG, e.g. ICHARG=11 or 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:
- ICHARG=11
- ICHARG=12== Example Calculations using this Tag ==
beta-tin Si, cd Si volume relaxation, collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation, dielectric properties of Si, graphite interlayer distance, graphite MBD binding energy, graphite TS binding energy, H2O, H2O vibration
- Non-selfconsistent calculations for a superposition of atomic charge densities. This is in the spirit of the non-selfconsistent Harris-Foulkes functional. The stress and the forces calculated by VASP are correct, and it is absolutely possible to perform an ab-initio MD for the non-selfconsistent Harris-Foulkes functional.
- If ICHARG is set to 11 or 12, it is strongly recommended 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 2, and for f elements LMAXMIX should be set to 6.
The initial charge density is of importance in the following cases:
- If ICHARG≥10 the charge density remains constant during the run.
- For all algorithms except IALGO=5X the initial charge density is used to set up the initial Hamiltonian which is used in the first few (NELMDL) non selfconsistent steps.
Example Calculations using this Tag
cd Si, cd Si relaxation, CO on Ni 111 surface, H2O molecular dynamics, fcc Ni, Ni 100 surface bandstructure, Ni 111 surface high precision, Ni 100 surface relaxation, fcc Si bandstructure, STM of graphene, STM of graphite