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.

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

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