From a3831cc8a0d5bd03cbc1b0907bd11168416fd4b2 Mon Sep 17 00:00:00 2001 From: hackbard Date: Sun, 25 Sep 2011 00:43:27 +0200 Subject: [PATCH] another comma --- posic/thesis/simulation.tex | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/posic/thesis/simulation.tex b/posic/thesis/simulation.tex index 094c482..1c9de40 100644 --- a/posic/thesis/simulation.tex +++ b/posic/thesis/simulation.tex @@ -74,7 +74,7 @@ Thus, investigating supercells containing more than 56 primitive cells or $112\p Throughout this work sampling of the BZ is restricted to the $\Gamma$ point. The calculation is usually two times faster and half of the storage needed for the wave functions can be saved since $c_{i,q}=c_{i,-q}^*$, where the $c_{i,q}$ are the Fourier coefficients of the wave function. As discussed in section~\ref{subsection:basics:bzs} this does not pose a severe limitation if the supercell is large enough. -Indeed, it was shown~\cite{dal_pino93} that already for calculations involving only 32 atoms energy values obtained by sampling the $\Gamma$ point differ by less than \unit[0.02]{eV} from calculations using the Baldereschi point~\cite{baldereschi73}, which constitutes a mean-value point in the BZ. +Indeed, it was shown~\cite{dal_pino93} that already for calculations involving only 32 atoms, energy values obtained by sampling the $\Gamma$ point differ by less than \unit[0.02]{eV} from calculations using the Baldereschi point~\cite{baldereschi73}, which constitutes a mean-value point in the BZ. Thus, the calculations of the present study on supercells containing $108$ primitive cells can be considered sufficiently converged with respect to the $k$-point mesh. \subsection{Energy cut-off} -- 2.20.1