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 > > > > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ================================================ 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 *************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100904/857561a0/attachment.htm
