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86 Atomistic simulation study\\[0.2cm]
87 of the SiC precipitation in Si
92 \textsc{F. Zirkelbach}
96 For the exchange among Paderborn and Augsburg
114 \begin{minipage}{6.5cm}
116 \item Start from scratch
117 \item $V_{xc}$: US LDA (out of ./pot directory)
118 \item $k$-points: Monkhorst $4\times 4\times 4$
119 \item Ionic relaxation
121 \item Conjugate gradient method
122 \item Scaling constant of 0.1 for forces
123 \item Default break condition ($0.1 \cdot 10^{-2}$ eV)
124 \item Maximum of 100 steps
128 \item No change in volume
132 \item Change of cell volume and shape\\
138 \begin{minipage}{6.0cm}
139 {\scriptsize\color{blue}
140 Example INCAR file (NVT):
143 System = C 100 interstitial in Si
152 {\scriptsize\color{red}
153 Example INCAR file (NPT):
156 System = C hexagonal interstitial in Si
172 Silicon bulk properties
177 Simulations (NPT, $\textrm{EDIFFG}=0.1\cdot 10^{-3}$ eV):
179 \item Supercell: $x_1=(0,0.5,0.5),\, x_2=(0.5,0,0.5),\, x_3=(0.5,0.5,0)$;
180 2 atoms (1 {\bf p}rimitive {\bf c}ell)
181 \item Supercell: $x_1=(0.5,-0.5,0),\, x_2=(0.5,0.5,0),\, x_3=(0,0,1)$;
183 \item Supercell: $x_1=(1,0,0),\, x_2=(0,1,0),\, x_3=(0,0,1)$;
185 \item Supercell: $x_1=(2,0,0),\, x_2=(0,2,0),\, x_3=(0,0,2)$;
188 Cohesive energy / Lattice constant:
190 \item $E_{\textrm{cut-off}}=150\, \textrm{eV}$: 5.955 eV / 5.378 \AA\\
191 $E_{\textrm{cut-off}}=300\, \textrm{eV}$: 5.975 eV / 5.387 \AA
192 \item $E_{\textrm{cut-off}}=150\, \textrm{eV}$: 5.989 eV / 5.356 \AA
193 \item $E_{\textrm{cut-off}}=150\, \textrm{eV}$: 5.955 eV / 5.380 \AA\\
194 $E_{\textrm{cut-off}}=200\, \textrm{eV}$: 5.972 eV / 5.388 \AA\\
195 $E_{\textrm{cut-off}}=250\, \textrm{eV}$: 5.975 eV / 5.389 \AA\\
196 $E_{\textrm{cut-off}}=300\, \textrm{eV}$: 5.975 eV / 5.389 \AA\\
197 $E_{\textrm{cut-off}}=300\, \textrm{eV}^{*}$: 5.975 eV / 5.390 \AA
198 \item $E_{\textrm{cut-off}}=300\, \textrm{eV}$: 5.977 eV / 5.389 \AA
206 Interstitial configurations
211 \item Lattice constant:
212 \item Cohesive energy: 5.95 eV, 5.99 eV, 5.96 eV, 5.98 eV
217 \item Lattice constant:
218 \item Cohesive energy:
221 Hexagonal interstitial:
223 \item Lattice constant:
224 \item Cohesive energy: