3?: Originally posted by jpchou at 2016-07-25 17:28:33
???@???n???????????????? VASP output files (DOSCAR, EIGENVAL, PROCAR....)
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  CHARACTER (len=1)  :: l_label(0:3)=(/'s','p','d','f'/)
  CHARACTER (len=7)  :: lm_label(1:7,1:3)=reshape( (/ &
    'z      ','x      ','y      ','       ','       ','       ','       ', &
    'z2     ','xz     ','yz     ','x2-y2  ','xy     ','       ','       ', &
    'z3     ','xz2    ','yz2    ','zx2-zy2','xyz    ','x3-3xy2','3yx2-y3' /), (/7,3/) )

     state # 129: atom  33 (Ti ), wfc  1 (l=0 m= 1)
     state # 130: atom  33 (Ti ), wfc  2 (l=1 m= 1)
     state # 131: atom  33 (Ti ), wfc  2 (l=1 m= 2)
     state # 132: atom  33 (Ti ), wfc  2 (l=1 m= 3)
     state # 133: atom  33 (Ti ), wfc  3 (l=0 m= 1)
     state # 134: atom  33 (Ti ), wfc  4 (l=2 m= 1)
     state # 135: atom  33 (Ti ), wfc  4 (l=2 m= 2)
     state # 136: atom  33 (Ti ), wfc  4 (l=2 m= 3)
     state # 137: atom  33 (Ti ), wfc  4 (l=2 m= 4)
     state # 138: atom  33 (Ti ), wfc  4 (l=2 m= 5)

   ::: Orbital Order
   
      Order of m-components for each l in the output:
      
          1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi)
      
      where phi is the polar angle:x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
      This is determined in file flib/ylmr2.f90 that calculates spherical harmonics.
      
      for l=1:
        1 pz     (m=0)
        2 px     (real combination of m=+/-1 with cosine)
        3 py     (real combination of m=+/-1 with sine)
      
      for l=2:
        1 dz2    (m=0)
        2 dzx    (real combination of m=+/-1 with cosine)
        3 dzy    (real combination of m=+/-1 with sine)
        4 dx2-y2 (real combination of m=+/-2 with cosine)
        5 dxy    (real combination of m=+/-2 with sine)