[Pw_forum] character band.

Lex Kemper lex at phys.ufl.edu
Mon Mar 9 04:36:35 CET 2009

```Hey Yanling,

It's in the projwfc.f90 source file. From there:
!  Order of m-components for each l in the output:
!
!  1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi),
sin(l*phi)
!
!  where phi is the polar angle:x=r cos(theta)cos(phi), y=r
cos(theta)sin(phi)
!  This is determined in file flib/ylmr2.f90 that calculates spherical
harm.
!      L=1 :
!  1 pz     (m=0)
!  2 px     (real combination of m=+/-1 with cosine)
!  3 py     (real combination of m=+/-1 with sine)
!      L=2 :
!  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)

Cheers,

Lex

Li YL wrote:
> Dear Prasenjit,
>    Thanks for your help. I've got it. But I don't know the meaning of the third  column in results file "case. proj".
> Can you tell me these?
>    Besides,
> in case.out file, I noticed atomic orbital is numbered. For example, /d/ orbital is
> given by quantum number /l/=2 and /m/=1,2,3,4,5. You know, /d/ orbitals
> are often written as dz2, dx2-y2,.....  Can you tell me atomic orbitals,
> such as /d/ and /p,/  are arranged in what order?
>
> Best regards,
>
> Yanling Li.
>
> Institute of solid states physics, CAS, China.
>
>>Prasenjit Ghosh wrote:
>> Dear Yanling,
>>
>>> You can use projwfc.x post-processing tool in the PP directory which
>> >projects the DOS on the wavefunction of each atom. Then you can compare
>> >the total DOS with the projected dos and you can tell which band is from
>>> which wave function of which atom. Regarding the input file for it, you
>> >can find the details in Doc/INPUT_PROJWFC.txt
>
>>>The PDOS can be obtained with lsym=.TRUE. (which is the default), but if you want to know
>>>the projection on individual KS states (the PDOS is build up on these, by summing up on
>>>k-point and bands with correct weights), you need lsym=.FALSE.
>
>>>cheers,
>
>>GS
>
>>
>> With regards,
>> Prasenjit.
>>
>
>
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```