Table of Contents

BAND-GUI Tutorial
Table of Contents
Tutorials
Tutorial 1: with a grain of salt
Step 1: Start BANDinput
Step 2: Create the unit cell
Select the coordinates tab
Select periodicity
Enter lattice vectors
Step 3: Add the atoms
Step 4: Running the calculation
Step 5: Examine the band structure
Step 6: Visualizing the results
Plotting the orbitals
Plotting the partial density-of-states
Plotting the deformation density
Step 7: Check the charges
Tutorial 2: using the builder
example 1: NaCl crystal
example 2: A three layer slab of the Cu(111) surface
Tutorial 3: a transition state search
Step 1: Create the H3 toy system
Step 2: Optimize the geometry
Step 3: Calculate the Hessian
Step 4: Search the transition state
Tutorial 4: a transition state search with a partial Hessian*
Step 1: Create the system
Step 2: Calculate a partial Hessian
Step 2: Transition state search with a frozen substrate

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