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] > <javascript:_e(%7B%7D,'cvml','[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] >> <javascript:_e(%7B%7D,'cvml','[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] <javascript:_e(%7B%7D,'cvml','[email protected]');> >> http://pwscf.org/mailman/listinfo/pw_forum >> > > -- =================== Dr. Xiaochuan Ge (Giovanni) Center for Functional Nanomaterials Brookhaven national laboratory ===================
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