[Pw_forum] Using projwfc.x and plotrho.x

[Paolo Giannozzi]

On Sunday 11 July 2004 07:45, Aloysius Soon Sze Lok wrote:

> [...] the file will show that the pDOS is for oxygen 2 p orbitals, with 3
> individual dos values (same heading), but NOT specifying which p(i)
> it is, ie, p(x), p(y) or p(z).
> Perhaps it is written somewhere but I did not notice.

the order of m components of Y_{lm} is determined by routine "ylmr2":
   1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(m*phi), sin(m*phi)
where phi is the polar angle (x=r cos(theta)cos(phi), y=r cos(theta)sin(phi))

> Also, with regards to plotting the ildos, is there a way to reduce the
> 'dot' that represents the atomic position?

see subroutine "atomi" in plotrho.f90. It should be sufficient to reduce
the parameter "delta"

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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