[Wien] partial charges from QTL program

[Peter Blaha]

Yes. Just run tetra with this qtl file.
In case.outputt you find the PDOS as well as the integrated PDOS listed 
as function of energy.

On 6/19/20 6:03 PM, Lyudmila Dobysheva wrote:
> Dear all,
> 
> I'd like to obtain the number of electrons from QTL program using new z 
> and x directions. QTL gives me the qtl file, but can I obtain data like 
> from lapw2 , that is integrated over energy
> :PCS003: PARTIAL CHARGES SPHERE =  3 
> S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
> :QTL003: 0.0600 0.1350 0.0014 0.0001 0.0380 0.0487 0.0482 0.0004 0.0005 
> 0.0002 0.0002 0.0001
> ?
> 
> These :QTL values projected for new directions?
> 
> Best regards
> Lyudmila Dobysheva
> ------------------
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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