[Wien] local coordinate direction

徐远骥 yuanjixu at iphy.ac.cn
Tue Apr 26 04:20:35 CEST 2016


Dear everyone:
      I am doing the band structure with band character plotting. I want plot the Mn atom's dz2 character. As we know, in wien2k the  atom's  orbital are define in its local coordinate system.
      In the .struct file, the crystal is Orthorhombic with lattice vector a,b,c and  the local matrix of Mn atom are (0 0 1, 1 0 0, 0 1 0).
      My question is the Mn dz2 orbital point to what direction(lattice vector a or b?) in wien2k program?
 
  Best wishes!
  Y.J Xu


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