Cell

• Introduction
  
• How it works
  
• Invocation
  

Introduction

How it works

1. You specify an rmatfile
2. The rmatrix (rmat) is read. The inverse matrix (dmat) is calculated.
3. The (primitive) cell parameters are printed.
4. If a transformation matrix is contained in the rmat file, the matrix is applied to the dmat and the resulting cell parameters are printed.
5. You may overrule the pointgroup and qvector radius using commandline arguments
6. You may create a new rmatfile using the write=" commandline argument.

Invocation

• laue=laue
  Overrule laue by one of the laue groups
• pg=pg
  Overrule pointgroup by one of the point groups
• verbose=v
  Sets output level:
  • verbose=1 minimal
  • verbose=2 normal
  • verbose=3 full
  • verbose=4 debug
• qvecradius=qvr
  Overrule the maximum qvector radius. This will trigger the calculation of a new set of qvector combinations.
• write=file
  Creates a new rmatfile.