[Pw_forum] character band.
ylli at theory.issp.ac.cn
Sun Mar 8 11:35:50 CET 2009
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?
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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