i got it. thank you very much for valuable help. Adnan UFJF, Brazil
On Sat, Nov 8, 2014 at 12:36 AM, xiaochuan Ge <[email protected]> wrote: > If you know the number of bands in your system, say n, you simply set > nbnd=n+1 in your pw.x calculation. In the output you should already see the > energy you are looking for. Then you should refer to the documentation for > the input of pp.x, > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html > > I think what you will be using is plot_num=7 > > > On Friday, November 7, 2014, Muhammad Adnan <[email protected]> > wrote: > >> thanks for response. >> i would like to calculate shape and energy of HOMO LUMO >> >> Adnan >> UFJF. Brazil >> >> On Fri, Nov 7, 2014 at 5:24 PM, xiaochuan Ge <[email protected]> >> wrote: >> >>> Dear afnan, >>> What kind of analysis you would like to do? Calculate their energy? >>> Dipole moment? Plot their shape? >>> >>> >>> On Friday, November 7, 2014, Muhammad Adnan <[email protected]> >>> wrote: >>> >>>> Hi everyone >>>> i am a beginner of Q_Espresso. i need help of forum members. >>>> can any guide me how can i do HOMO and LUMO analysis of my system? >>>> what keywords need to be specified in PP.x post processing. >>>> need proper guidance >>>> >>>> Adnan >>>> doctoral student >>>> UFJF, Brazil >>>> >>> >>> >>> -- >>> =================== >>> Dr. Xiaochuan Ge (Giovanni) >>> Center for Functional Nanomaterials >>> Brookhaven national laboratory >>> =================== >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> > > -- > =================== > Dr. Xiaochuan Ge (Giovanni) > Center for Functional Nanomaterials > Brookhaven national laboratory > =================== > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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