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Simple bulk calculations
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Number of k-points, and
Contents
Examples
Subsections
Simple bulk calculations
Bulk calculations with internal parameters
Accurate DOS and Band-structure calculations
Atoms
Determining the groundstate energ of atoms
Dimers
Molecular -- Dynamics
Simulated annealing
Relaxation
Surface calculations
1. Step: Bulk calculation
2. Step: FFT-meshes and k-points for surface calculation
3. Step: Number of bulk and vacuum layers
Lattice dynamics, via the force constant approach
Georg Kresse
2009-04-23
