mod_mkxcpe2 Module

l,m decomposed charge density

XC-potential

XC-energy

real spherical harmonic to a given l,m

Maximum number of radial points

(lpot+1)**2

(LMAX+1)^2

use_sol=0 -> PBE, use_sol=1 -> PBEsol

xc-potential up

xc-potential down

xc-energy

density

$\frac{\| \nabla \rho\|}{2K_F \rho}$ with $\K_F=\left(3 \pi^2 \rho\right)^\frac{1}{3}$

$\frac{\nabla^2 \rho}{\rho\left(2K_F\right)^2}$

exchange energy per electron

exchange potential

Wigner-Seitz radius $\left(\frac{3}{4\pi\left(\rho_{up}+\rho_{down}\right)}\right)^\frac{1}{3}$

$Z=\frac{\rho_{up}-\rho_{down}}{\rho_{up}+\rho_{down}}$ relative spin polarization

$\frac{\| \nabla D\|}{2S_K G D}$

$\frac{\nabla D \nabla|\nabla D \|}{\left(2S_K G\right)^3 D^2}$

$\frac{\nabla^2 D}{\left(2S_K G\right)^2 D}$

$\frac{\nabla D \nabla Z}{\left(2S_K G\right)^2 D}$

correlation energy per particle

spin-dn correlation potential

spin-up correlation potential

coefficient in gradient expansion for correlation, a.