[Pw_forum] examples 01 & 05 and finding orbitals

[vega lew]

  I think projwfc.x should be used to calculated the pdos. Then you 
could get the individual contribution of certain orbital.

hope helps.

vega

On 09/04/10 18:04, barfi koa wrote:
>
> Dear PWScf Users
>
> In example 01 and 05, there are some input files for calculating the 
> band structure of silicon that I ran them and drew the band structure 
> successfully. But I can not find any information about orbitals (1s, 
> 2s, 2p, ...) in the output files to ascribe them to the bands. How can 
> I find the atomic orbital or molecular orbital origin of each bands by 
> Quantum Espresso.  Many Thanks
>
> Truly Yours
> Koa
>
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-- 

================================================
Vega Lew ( weijia liu)
Graduate student
State Key Laboratory of Materials-oriented Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, China
***************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building,
Xinmofan Road 5#, Nanjing, China
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