Since there is an arbitrariness in the choice of the phase of the wavefunction, one usually visualizes its squared modulus. At k=(0,0,0) the wavefunctions can be chosen real, so that you can plot sign(psi)*| psi|^2 by setting lsign=.TRUE. Anyway, for some purpose you may want to visualize both the modulus and the complex phase of the wavefunction. I think this is not implemented in pp.x, but I remember some posts about that dating roughly 1 year ago, or so. You may try a search in the archives (something like: 'wavefunction phase plot site:democritos.it' on google). Moreover, some other postprocessing utility may already be implementing this feature (perhaps pw2casino, just a guess), since the .wfc files in principle should store all the necessary information.
Regards, GS Il giorno 31/mag/10, alle ore 05:27, seunghwan lee ha scritto: > Hi All, > > I am trying to plot some orbitals of my system (CNT with metal). I > see the > option plot_num=7 for pp.x to plot |psi|^2, but is there any way to > plot > the orbital itself, not the square of orbital? > > Thanks for your help. > > Seunghwan Lee > University of North Carolina > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100531/432cbecc/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100531/432cbecc/attachment.bin
