[Pw_forum] Isosufaces homo lumo

[Giovanni Cantele]

Use pp.x (see INPUT_PP.txt for detailed input variables description) with plot_num=7.
Among the many, you should set:
- kpoint, to select which k-point of the *LATEST* scf or ncsf run
- kband, to select the eigenfunction of which band at the selected k-point you want to plot
- lsign, if you want to visualise also the sign of the wave function and the k-point you select corresponds to Gamma point

Choose XCrysDen output, then you’ll be able to open the output with XCrysDen and display isosurfaces.

Adding an affiliation to messages sent to this mailing list is usually welcome!

Giovanni

> On 16 Nov 2016, at 12:30, alberto <voodoo.bender at gmail.com> wrote:
> 
> Hi,
> I would plot isosurfaces homo lumo of a 3D structure. I produced an output with pw.x (nscf calculation) and I calculated the levels of energies for path of 32K points and for only gamma point. How I could fix it?
> 
> Al
> 
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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