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 <[email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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: [email protected] 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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