TightBindingDefFromDresdenFPLO

The function TightBindingDefFromDresdenFPLO(FPLOout) generates a tight-binding object using the output of the FPLO calculation. See also FileReadDresdenFPLO and tight binding object.

• FPLO output, previously read in using the function FileReadDresdenFPLO(path_to_out)

• TB: Tight binding object

A simple example:

Example.Quanty

print("Reading the FPLO output file")
FPLOOut = FileReadDresdenFPLO("DFT/out.wan")
 
print(FPLOOut)
 
print("Creating the TB object from FPLOOut")
TB = TightBindingDefFromDresdenFPLO(FPLOOut)
 
print("HTB.Name:")
print(HTB.Name)
 
print("\nHTB.Cell:")
print(HTB.Cell)
 
print("\nHTB.Atoms:")
print(HTB.Atoms)
 
print("\nHTB.NAtoms:")
print(HTB.NAtoms)

Reading the FPLO output file
FPLO input
Creating the TB object from FPLOOut
TB.Name:
NiO
 
TB.Cell:
{ { 0 , 3.9476378751116 , 3.9476378751116 } , 
  { 3.9476378751116 , 0 , 3.9476378751116 } , 
  { 3.9476378751116 , 3.9476378751116 , 0 } }
 
TB.Atoms:
{ { Ni , 
  { 0 , 0 , 0 } , 
  { { 3d , 
  { d_{xy} , d_{yz} , d_{3z^2-r^2} , d_{xz} , d_{x^2-y^2} } } } } , 
  { O , 
  { -3.9476378751116 , -3.9476378751116 , -3.9476378751116 } , 
  { { 2p , 
  { p_y , p_z , p_x } } } } }
 
TB.NAtoms:
2