'Ismear 0' presentation slideshows

Electron poor materials research group

417 views • 32 slides

Electron poor materials research group

Electron poor materials research group. Group meeting Nov 11, 2010 Theory- Bader Analysis -> FCC This is version 2 with larger NG(X,Y,Z)F values for more accurate charge density grids. Pre-Procedure.

332 views • 15 slides

Electron poor materials research group

Electron poor materials research group. Group meeting Dec 9, 2010 Theory- Si. Symmetry break bader analysis. Procedure. Break the symmetry of Si by adding a slight atomic shift in POSCAR Perform a static calculation on the target structure. Calculate the bader analysis for the compound.

166 views • 7 slides

Electron poor materials research group

Electron poor materials research group. Group meeting Dec 9, 2010 Theory- Si. Symmetry break bader analysis. Procedure. Break the symmetry of Si by adding a slight atomic shift in POSCAR Perform a static calculation on the target structure. Calculate the bader analysis for the compound.

165 views • 7 slides

Electron poor materials research group

Electron poor materials research group. Group meeting Dec 16, 2010 Theory- NaCl - Bader tests. What does a very ionic structure look like?. Procedure. A NaCl example can be downloaded from: http://theory.cm.utexas.edu/bader/

133 views • 5 slides

Electron poor materials research group

Electron poor materials research group. Group meeting Dec 16, 2010 Theory- NaCl - Bader tests. What does a very ionic structure look like?. Procedure. A NaCl example can be downloaded from: http://theory.cm.utexas.edu/bader/

107 views • 5 slides