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
