[Pw_forum] homo lumo calculations

[xiaochuan Ge]

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 <adnansaqlain at gmail.com> 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 <ustc.scgyer at gmail.com
> <javascript:_e(%7B%7D,'cvml','ustc.scgyer at gmail.com');>> 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 <adnansaqlain at gmail.com
>> <javascript:_e(%7B%7D,'cvml','adnansaqlain at gmail.com');>> 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
>> ===================
>>
>>
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>
>

-- 
===================
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===================
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