Dear Guiseppe, Thank you so much for your reply. It worked.
Best, Reza On Sat, Jul 25, 2015 at 7:10 AM, Giuseppe Mattioli < [email protected]> wrote: > > Dear Reza > > Please add always your scientific affiliation beside your name to your > posts to this forum. > > Regarding your question, a single Kohn-Sham orbital corresponds to > each eigenvalue. If you want to know the projection of the KS orbitals > on the lowdin atomic-centered basis set (i.e., the atomic > contributions to all the KS orbitals) you should post-process your > pw.x calculation by using projwfc.x (see the corresponding manual for > details). > > HTH > > Giuseppe > > Giuseppe Mattioli > ISM-CNR > Italy > > Quoting reza vatan <[email protected]>: > > > Dear all, > > > > When I run PWSCF for a system, QE just gives me the eigenvalues for each > k > > point but not the orbital (or wavefunction) coefficients of those > > eigenvalues. I used the "wf_collect=.true." in my input file (attached > > file) but still no wavefuction coefficient. Does anyone here know how I > can > > get the coefficients? > > > > Thanks in advances. > > > > Best, > > Reza. > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ègaux en droits. Les distinctions sociales > ne peuvent être fondèes que sur l'utilitè commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libertè, > la propriètè, la sùretè et la rèsistance à l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <[email protected]> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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