- \item 2 pc's:
- $E_{\textrm{coh}}=-6.00846\,\textrm{eV}$
- \item 4 pc's:
- $E_{\textrm{coh}}=-5.97464\,\textrm{eV}$
- \item 32 pc's:
- $E_{\textrm{coh}}=-5.97633\,\textrm{eV}$
- \end{itemize}
- \end{minipage}\\[0.2cm]
- \begin{minipage}{6.5cm}
- hexagonal Si interstitial
- \begin{itemize}
- \item 2 pc's:
- $E_{\textrm{f}}=-5.60654\,\textrm{eV}$
- \item 4 pc's:
- $E_{\textrm{f}}=-5.60174\,\textrm{eV}$
- \item 32 pc's: running ...
- $E_{\textrm{f}}=\,\textrm{eV}$
- \end{itemize}
- tetrahedral Si interstitial
- \begin{itemize}
- \item 2 pc's: $E_{\textrm{f}}=-5.53623\,\textrm{eV}$
- \item 4 pc's: $E_{\textrm{f}}=-5.64704\,\textrm{eV}$
- \item 32 pc's: $E_{\textrm{f}}=-5.92383\,\textrm{eV}$
+ \item $E_{\textrm{free,sp}}$:
+ energy of spin polarized free atom
+ \begin{itemize}
+ \item $k$-points: Monkhorst $1\times 1\times 1$
+ \item Symmetry switched off
+ \item Spin polarized calculation
+ \item Interpolation formula according to Vosko Wilk and Nusair
+ for the correlation part of the exchange correlation functional
+ \item Gaussian smearing for the partial occupancies $f_{nk}$
+ ($\sigma=0.05$)
+ \item Magnetic mixing: AMIX = 0.2, BMIX = 0.0001
+ \item Supercell: one atom in cubic
+ $10\times 10\times 10$ \AA$^3$ box
+ \end{itemize}
+ {\color{blue}
+ $E_{\textrm{free,sp}}(\textrm{Si},250\, \textrm{eV})=
+ -0.70036911\,\textrm{eV}$
+ },
+ {\color{gray}
+ $E_{\textrm{free,sp}}(\textrm{C},xxx\, \textrm{eV})=
+ yyy\,\textrm{eV}$
+ }
+ \item $E$:
+ energy (non-polarized) of system of interest composed of\\
+ n atoms of type N, m atoms of type M, \ldots