[Wien] lo coefficients

[Peter Blaha]

Please have a look into D.Sings book on LAPW or at his original PRB 
publication about Local orbital extensions (reference should be given in 
the UG).

Total wavefunction psi is a linear combination
           psi = sum_K   c_K phi(K) + c_LO phi_LO

where phi(K) are (L)APW basis functions and phi_LO are local orbitals

The c_K and c_LO coefficients are printed below for each K and each LO, 
where the LO is also labeled by K in this printout, because each LO has 
a phase factor attached:
  phi_LO = (A_lm u_l +B_lm u-dot ) Y_lm * exp(i K r-at),
where r-at is the position of the atom in the unit cell.

fatemeh.mirjani schrieb:
> 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
> 
> 
> 

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------