# Difference between revisions of "Tutorial:Kronig-Penney Model"

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Line 36: | Line 36: | ||

% | % | ||

− | + | {{variable|ConvEigenError|SCF}} = true | |

== Bandstructure == | == Bandstructure == | ||

Line 51: | Line 51: | ||

V = 3 | V = 3 | ||

− | + | {{variable|Lsize|Mesh}} = (a + b)/2 | |

{{variable|Spacing|Mesh}} = .005 | {{variable|Spacing|Mesh}} = .005 |

## Revision as of 07:28, 14 March 2019

In this tutorial we calculate the bandstructure for Kronig-Penney Model. The Kronig-Penney Model is a simplified 1D electron in a lattice, where the lattice is a series of potential barriers.

## Input

The following input file will be used for the ground state calculation:

`CalculationMode`

= gs`ExtraStates`

= 4`PeriodicDimensions`

= 1`Dimensions`

= 1`TheoryLevel`

= independent_particles

a = 5 b = 1 V = 3

`Lsize`

= (a + b)/2

`Spacing`

= .005

`%``Species`

"B" | species_user_defined | potential_formula | "(x>-b)*V*(x<0)" | valence | 1
%

`%``Coordinates`

"B" | 0 |
%

`%``KPointsGrid`

11 |
%

`%``KPointsPath`

11 |
0.0 |
0.5 |
%

`ConvEigenError`

= true

## Bandstructure

To calculate the bandstructure simply change the input file to the following:

`CalculationMode`

= unocc`ExtraStates`

= 4`PeriodicDimensions`

= 1`Dimensions`

= 1`TheoryLevel`

= independent_particles

a = 5 b = 1 V = 3

`Lsize`

= (a + b)/2

`Spacing`

= .005

`%``Species`

"B" | species_user_defined | potential_formula | "(x>-b)*V*(x<0)" | valence | 1
%

`%``Coordinates`

"B" | 0 |
%

`%``KPointsGrid`

11 |
%

`%``KPointsPath`

11 |
0.0 |
0.5 |
%

`ConvEigenError`

= true