[Pw_forum] character band.
lex at phys.ufl.edu
Mon Mar 9 04:36:35 CET 2009
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),
! where phi is the polar angle:x=r cos(theta)cos(phi), y=r
! This is determined in file flib/ylmr2.f90 that calculates spherical
! 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)
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?
> 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.
>> With regards,
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