[Pw_forum] Pseudopotential for Raman spectra

Dear All, I am using Quantum ESPRESSO v.5.0. I want to calculate Raman spectra for a system containing only Carbon and Sulphur. So, what type of pseudopotential should I use for the system? Thanks in advance. Pratik ___ Pw_forum mailing list Pw_forum

[Pw_forum] Finding bond order inside the crystal

Dear all, I am interested to find the bond order (Mayer or Wiberg type) in a molecule inside a crystal structure. Is it possible to do using Quantum espresso? Any help is highly appreciated. Thanking you. Pratik -- next part -- An HTML attachment was scrubbed... URL: http

[Pw_forum] phonon Calculation

.0342 38.8619 36 3154.67 94.5747 67.2231 Thanking you. Pratik > On Fri, 2014-05-02 at 14:09 +0530, Saied Md Pratik wrote: > > > NH4Br crystal > > > asr='zero-dim' > > if it is a real

[Pw_forum] phonon calculation

Dear All, I am trying to calculate IR frequency of NH4Br crystal. In ph.in and dynmat.in I have used asr=.true., and asr='zero-dim' respectively. So, I should get 6 zero frequency due to asr option. But I am getting the following frequencies

[Pw_forum] Gibbs Free energy

Hi All After running QHA (implemented in Quantum espresso) I have got E_internal,F_vibration, Specific heat (C_v), Entropy etc. Does F_vibration correspond to Helmholtz free energy? If so, Can anybody please tell me that how can I calculate Gibbs free energy? Thanks in advance. Pratik --