[Pw_forum] Selection of functional type for Raman Spectra

Masood Yousaf masoodyousaf1 at gmail.com
Wed Dec 28 03:37:03 CET 2016

Dear QE users,

To the best of my knowledge, in order to calculate Raman Spectra, one can
only use Norm-conserving Perdew-Wang LDA type functional for the
calculation in Quantum Espresso. While for materials such as Cu2O, LDA may
not be a good choice for its electronic description (PHYSICAL REVIEW B 87,
115111 (2013)). *So how can one justify the use of LDA for Raman
calculation for Cu2O with LDA ?*

*What is the justification for the use of LDA for Raman Spectra Calculation
if the electronic structure of a system is well described by other
functional such LDA+U or Hybrid functional ?*


Best Wishes

Masood Yousaf

Ulsan National Institute of Science and Technology, Korea
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