Re: [QE-users] Raman Spectra with hybrid functional
Dear Sandeep, try with finite displacement method using Quantum Espresso and Phonopy code. Best Arles V. Instituto de Física La Plata La Plata - Argentina El mar., 21 jul. 2020 a las 16:55, Sandeep KUMAR () escribió: > Dear Lorenzo, > > Thanks for the response. But Raman and IR spectra calculations are > implemented in CRYSTAL17 code but only for PBE0 and B3LYP. > > kind regards > > Sandeep > > On Tue, Jul 21, 2020 at 6:05 PM Sandeep KUMAR > wrote: > >> Dear QE users, >> I have calculated Raman and IR spectra for ZnO and CO2, examples >> provided by QE and I think QE works well for semi-local functionals but I >> am wondering about the hybrid functionals for Raman spectra. Is it >> implemented in QE? Can someone let me know about it? >> >> Thanks and regards >> >> Sandeep >> >> >> -- >> Dr. Sandeep Kumar (Postdoctoral Research Fellow) >> Physics and Materials Science Research Unit >> University of Luxembourg >> 162a, avenue de la Faïencerie >> L-1511 Luxembourg >> > > > -- > Dr. Sandeep Kumar (Postdoctoral Research Fellow) > Physics and Materials Science Research Unit > University of Luxembourg > 162a, avenue de la Faïencerie > L-1511 Luxembourg > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Raman Spectra with hybrid functional
Dear Lorenzo, Thanks for the response. But Raman and IR spectra calculations are implemented in CRYSTAL17 code but only for PBE0 and B3LYP. kind regards Sandeep On Tue, Jul 21, 2020 at 6:05 PM Sandeep KUMAR wrote: > Dear QE users, > I have calculated Raman and IR spectra for ZnO and CO2, examples provided > by QE and I think QE works well for semi-local functionals but I am > wondering about the hybrid functionals for Raman spectra. Is it implemented > in QE? Can someone let me know about it? > > Thanks and regards > > Sandeep > > > -- > Dr. Sandeep Kumar (Postdoctoral Research Fellow) > Physics and Materials Science Research Unit > University of Luxembourg > 162a, avenue de la Faïencerie > L-1511 Luxembourg > -- Dr. Sandeep Kumar (Postdoctoral Research Fellow) Physics and Materials Science Research Unit University of Luxembourg 162a, avenue de la Faïencerie L-1511 Luxembourg ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Raman Spectra with hybrid functional
Hello Sandeep, This is not implement in QE (and as far as I know, in no other code either) Kind regards -- Lorenzo Paulatto On Tue, 21 Jul 2020, 18:06 Sandeep KUMAR, wrote: > Dear QE users, > I have calculated Raman and IR spectra for ZnO and CO2, examples provided > by QE and I think QE works well for semi-local functionals but I am > wondering about the hybrid functionals for Raman spectra. Is it implemented > in QE? Can someone let me know about it? > > Thanks and regards > > Sandeep > > > -- > Dr. Sandeep Kumar (Postdoctoral Research Fellow) > Physics and Materials Science Research Unit > University of Luxembourg > 162a, avenue de la Faïencerie > L-1511 Luxembourg > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Raman Spectra with hybrid functional
Thanks Iurii for information. best, Sandeep On Tue, Jul 21, 2020 at 6:05 PM Sandeep KUMAR wrote: > Dear QE users, > I have calculated Raman and IR spectra for ZnO and CO2, examples provided > by QE and I think QE works well for semi-local functionals but I am > wondering about the hybrid functionals for Raman spectra. Is it implemented > in QE? Can someone let me know about it? > > Thanks and regards > > Sandeep > > > -- > Dr. Sandeep Kumar (Postdoctoral Research Fellow) > Physics and Materials Science Research Unit > University of Luxembourg > 162a, avenue de la Faïencerie > L-1511 Luxembourg > -- Dr. Sandeep Kumar (Postdoctoral Research Fellow) Physics and Materials Science Research Unit University of Luxembourg 162a, avenue de la Faïencerie L-1511 Luxembourg ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Raman Spectra with hybrid functional
Dear Sandeep, > Is it implemented in QE? No, it is not. Regards, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Sandeep KUMAR Sent: Tuesday, July 21, 2020 6:05:39 PM To: users@lists.quantum-espresso.org Subject: [QE-users] Raman Spectra with hybrid functional Dear QE users, I have calculated Raman and IR spectra for ZnO and CO2, examples provided by QE and I think QE works well for semi-local functionals but I am wondering about the hybrid functionals for Raman spectra. Is it implemented in QE? Can someone let me know about it? Thanks and regards Sandeep -- Dr. Sandeep Kumar (Postdoctoral Research Fellow) Physics and Materials Science Research Unit University of Luxembourg 162a, avenue de la Faïencerie L-1511 Luxembourg ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Raman Spectra with hybrid functional
Dear QE users, I have calculated Raman and IR spectra for ZnO and CO2, examples provided by QE and I think QE works well for semi-local functionals but I am wondering about the hybrid functionals for Raman spectra. Is it implemented in QE? Can someone let me know about it? Thanks and regards Sandeep -- Dr. Sandeep Kumar (Postdoctoral Research Fellow) Physics and Materials Science Research Unit University of Luxembourg 162a, avenue de la Faïencerie L-1511 Luxembourg ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
