[Pw_forum] help needed with projwfc.x

[Stefano de Gironcoli]

the sequence is:

1 dz2    (m=0)
2 dzx    (real combination of m=+/-1 with cosine)
3 dzy    (real combination of m=+/-1 with sine)
4 dx2-y2 (real combination of m=+/-2 with cosine)
5 dxy    (real combination of m=+/-1 with sine)

similarly for p orbitals

1 pz     (m=0)
2 px     (real combination of m=+/-1 with cosine) 
3 py     (real combination of m=+/-1 with sine)

stefano

On Sat, 25 Nov 2006, Clark Lee wrote:

> The same question.
> Anyone else knows what's the sequence of the d-orbitals
> (dxy,dxz,dyz,dx2-y2,dz2) are assigned in results from projwfc.x
>
>
> On 9/5/06, aarti srirangarajan <ssaarti at jncasr.ac.in> wrote:
>> 
>> Dear PWSCF developers,
>> 
>> Could anyone please explain the output of the program projwfc.x?
>> My question is how the values for m = 1,2,3,4,5 are assigned ( m should be
>> -2 to +2) ? And in the output files for the PDOS for d-orbitals, what is
>> the sequence of the data listed in it.(in terms of dxy,dxz,dyz etc.).
>> Thanking you in anticipation
>> Aarti
>> TSU,JNCASR
>> 
>