[Pw_forum] Plotting HOMO, LUMO wavefunction

[Lorenzo Paulatto]

On 10/31/2014 10:39 PM, Arpan Kundu wrote:
> Hi users,
>
> I want to plot the HOMO, LUMO wavefunction of H2O in QE. But the pp.x 
> plots the charge density instead of the exact wavefunction. I mean the 
> wavefunction should have a positive part and a negative part. But when 
> I plot pp.x with a plot_num=7, it plots the contribution of the 
> wavefunction to the charge density and it is mostly positive. Thanks a 
> lot for your help.
>
>
Hi Arpan,
the manual of PP is only a couple of pages long, it's better to read it 
to the end:
<http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html#idp42384>

kind regards

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
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