[Wien] definitions for p-orbitals

[Ilya Elfimov]

Thanks. That explains it.
Ilya

On 7-Jul-07, at 8:51 AM, Peter Blaha wrote:

> Hi,
> the comment in xspl.F is wrong. It calculates partial charges in an lm
> basis, no linear combinations to obtain "real" px,py orbitals.
>
> This "XDOS" is used only for telnes calculations and contains also
> crossterms,....
>
>> I was wondering if the definitions of p-orbitals used in the
>> subroutine XSPLT
>> is the same as in P3SPLT. I need to calculate p-DOS matrix and it
>> seems to me that
>> in order to be consistent with P3SPLT I have to rotate it by 45
>> degrees around local z-axis.
>> Is this correct?
>>
>> Thanks,
>> Ilya
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
>                                       P.Blaha
> ---------------------------------------------------------------------- 
> ----
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/ 
> theochem/
> ---------------------------------------------------------------------- 
> ----
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien