LVTOT

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

Description: Determines whether the total local potential [math]\displaystyle{ V_{\text{LOCPOT}}(\mathbf{r}) }[/math] (in eV) is written to the LOCPOT file.

---

[math]\displaystyle{ V_{\text{LOCPOT}}(\mathbf{r}) = V_{\text{ionic}}(\mathbf{r}) + \int \frac{n(\mathbf{r'})}{|\mathbf{r}-\mathbf{r'}|}d\mathbf{r'}+ V_{\text{xc}}(\mathbf{r}) }[/math]

where [math]\displaystyle{ V_{\text{ionic}}(\mathbf{r}) }[/math] is the ionic potential, the second term is the Hartree potential, and [math]\displaystyle{ V_{\text{xc}}(\mathbf{r}) }[/math] is the (semi-)local exchange-correlation potential.

If LVTOT=.TRUE., the [math]\displaystyle{ V_{\text{LOCPOT}}(\mathbf{r}) }[/math] is written to the LOCPOT file and the POT file. The POT file additionally contains the augmentation part.

Warning: LVHAR=T changes the content of the LOCPOT file.

WRT_POTENTIAL also gives access to the total local potential and offers more options.

Related tags and articles

Computing the work function, LVHAR, LOCPOT, WRT_POTENTIAL, LVACPOTAV, POT

Examples that use this tag

---