LVTOT

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

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

---

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

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

If LVTOT=.TRUE., the $V_{\text{LOCPOT}}(\mathbf {r} )$ 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

---