[Pw_forum] Plotting KS wavefunctions in real space

[Omololu Akin-Ojo]

Ciao Prasenjit,

Nice to read from you!
Thank you so much. I will use |psi|^2 from PP as you suggested.

Grazie ancora.

o.

On Mon, Jun 27, 2011 at 9:46 AM, Prasenjit Ghosh
<prasenjit.jnc at gmail.com> wrote:
> Ciao Omololu,
>
> You can use pp.x to plot |psi|^2 (plot_num=7) which are the modulus
> square of the KS eigenfunctions......you can plot it for each band and
> each k-point. For details have a look in the INPUT_PP.txt file in the
> Doc directory of QE distribution.
>
> Prasenjit
>
> On 27 June 2011 18:17, Omololu Akin-Ojo <prayerz.omo at gmail.com> wrote:
>> Ciao Tutti,
>>
>> Pls how does one plot the Kohn-Sham wavefunctions in real space? Is
>> there a program/way to extract information from the PWSCF files and
>> write the wavefunction in *.xsf format (for xcrysden) or cube format?
>>
>> Thank you for any help.
>>
>> Omololu Akin-Ojo
>> Postdoctoral Fellow,
>> International Centre for Theoretical Physics (ICTP)
>> Trieste, Italy
>>
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>
>
>
> --
> PRASENJIT GHOSH,
> Assistant Professor,
> IISER Pune,
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>
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