Dear Gul, In addition to that, you need to choose normconservative LDA type pesudopostentials. Moreover, QE doesn't support Raman and IR with LDA+U.
Best Wishes Masood Yousaf Postdoctoral researcher Ulsan National Institute of Science and Technology, Korea <%2B82-10-4452-0850> On Thu, Oct 29, 2015 at 12:34 AM, xirainbow <[email protected]> wrote: > IR and Raman calculation in QE is based on perturbation. > Unfortunately, metal can not be treated by perturbation theory. > > On 10/27/15, Gul Rahman <[email protected]> wrote: > > Dear All, > > Is it possible to calculate the Raman and IR spectra of metallic clusters > > with QE. I heard it is possible to calculate it for semiconductors, but > not > > for metallic. > > Why QE is not able to calculate IR and Raman spectra of a metallic > system. > > Thanks, > > Gul > > > > > > -- > > > > > > Dr. Gul Rahman > > Assistant Professor, > > Department of Physics, > > Quaid-i-Azam University, > > Islamabad, Pakistan > > http://www.qau.edu.pk/profile.php?id=818020 > > > > > -- > ____________________________________ > Hui Wang > School of physics, Henan University of Science and Technology, Henan, China > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Best Wishes Masood Yousaf Postdoctoral researcher Ulsan National Institute of Science and Technology, Korea Cell.: +82-010-3320-1984 <%2B82-10-4452-0850>
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