[Pw_forum] homo lumo calculations

[Muhammad Adnan]

i got it.
thank you very much for valuable help.

Adnan
UFJF, Brazil

On Sat, Nov 8, 2014 at 12:36 AM, xiaochuan Ge <ustc.scgyer at gmail.com> 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 <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>
>> 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>
>>> 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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>>> Pw_forum mailing list
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>>>
>>
>>
>
> --
> ===================
> Dr. Xiaochuan Ge (Giovanni)
> Center for Functional Nanomaterials
> Brookhaven national laboratory
> ===================
>
>
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>
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