[Wien] lo coefficients

[fatemeh.mirjani]

Dear Users of Wien2k;


As you mentioned repeated RECIPROCAL LATTICE VECTORS at the end of bellow list are for local orbitals. Would you mind explaining me the relation between these coefficients and CLM coefficients printed at unit 24 ?


RECIPROCAL LATTICE VECTORS

                    1.ENERGY   2.ENERGY   3.ENERGY   4.ENERGY   5.ENERGY   6.ENERGY   7.ENERGY

  -1  -1  -1
                   0.122365   0.403507   0.009077  -0.303482   0.593421  -0.015253   0.113373
   0   0   0
                  -0.122365  -0.403507  -0.009077  -0.303482   0.593421  -0.015253   0.113373
  -1  -1   0
                   0.308082   0.047121   0.284146  -0.303482  -0.252181   0.455154   0.307367
  -1   0  -1
                  -0.327413   0.243847   0.105891  -0.303482  -0.251284  -0.522296   0.171167
  -1   0   0
                  -0.141697  -0.112540   0.380960  -0.303482  -0.089956   0.082395  -0.591907
   0  -1  -1
                   0.141697   0.112540  -0.380960  -0.303482  -0.089956   0.082395  -0.591907
   0  -1   0
                   0.327413  -0.243847  -0.105891  -0.303482  -0.251284  -0.522296   0.171167
   0   0  -1
                  -0.308082  -0.047121  -0.284146  -0.303482  -0.252181   0.455154   0.307367
  -1  -1  -1
                   0.000000   0.000000   0.000000   0.019880   0.000000   0.000000   0.000000
  -1  -1  -1
                   0.000000   0.000000   0.000000  -0.233643   0.000000   0.000000   0.000000
  -1  -1  -1
                  -0.007745  -0.015135   0.010907   0.000000   0.000000   0.000000   0.000000
  -1  -1   0
                  -0.004880   0.001919  -0.019507   0.000000   0.000000   0.000000   0.000000
  -1   0  -1
                   0.013759  -0.003851  -0.014279   0.000000   0.000000   0.000000   0.000000



-- 
Best Regards
Fatemeh Mirjani
Computational Condensed Matter Research Lab.
Affiliated ICTP Center,
Physics Department, Isfahan University of Technology, Iran
Email: f_mirjani at ph.iut.ac.ir 
Tel/Fax Office: +98311-3913746
Tel Lab.: +98311-3913731
Mobile: +98913-2111369

-- 
Best Regards
Fatemeh Mirjani
Computational Condensed Matter Research Lab.
Affiliated ICTP Center,
Physics Department, Isfahan University of Technology, Iran
Email: f_mirjani at ph.iut.ac.ir 
Tel/Fax Office: +98311-3913746
Tel Lab.: +98311-3913731
Mobile: +98913-2111369