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

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Line 36: Line 36:
 
  %
 
  %
  
  conveigenerror = true
+
  {{variable|ConvEigenError|SCF}} = true
  
 
== Bandstructure ==  
 
== Bandstructure ==  
Line 51: Line 51:
 
  V = 3
 
  V = 3
  
  lsize = (a + b)/2
+
  {{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