LVHAR

LVHAR = [logical]
Default: LVHAR = .FALSE. 

Description: Determines whether the local potential $V_{\text{ionic}}(\mathbf{r}) +V_{\text{hartree}}(\mathbf{r})$ (in eV) is written to the LOCPOT file.

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$V_{\text{ionic}}(\mathbf{r})+V_{\text{hartree}}(\mathbf{r}) = V_{\text{ionic}}(\mathbf{r}) + \int \frac{n(\mathbf{r'})}{|\mathbf{r}-\mathbf{r'}|}d\mathbf{r'}$

where $V_{\text{ionic}}(\mathbf{r})$ is the ionic potential as mimicked by the pseudopotentials and $V_{\text{hartree}}(\mathbf{r})$ is the Hartree potential.

The local potential is written to the LOCPOT file and hence to the same file as the local potential for LVTOT=T. Carefully check that the LOCPOT file contains the potential you expect. WRT_POTENTIAL also gives access to the ionic and Hartree potentials and offers more options.

Warning: Setting LVHAR=True will set LVTOT=False.

See LOCPOT to find out how to write $V_{\text{ionic}}(\mathbf{r}) +V_{\text{hartree}}(\mathbf{r})$ in VASP < 5.2.12.

Related tags and articles

Computing the work function, LVTOT, LOCPOT, WRT_POTENTIAL, LVACPOTAV

Examples that use this tag