[QE-users] Help: Could you please teach me how to calculate the atomic forces and Hessian matrix when reading maximally localized Wannier function files in LDA+U calculations?

[fangyuan]

Dear all, <>
This is Yuan Fang. My research focuses on first principles simulation of infrared and Raman spectra of adsorbates at liquid/solid electrochemical interfaces. Recently, I suffer from that the molecular DFT+U approach of Quantum ESPRESSO can’t calculate the atomic forces which is indispensable for Hessian matrix and spectral frequencies calculations. 


Could you please teach me how to calculate the atomic forces and Hessian matrix when reading maximally localized Wannier function files in LDA+U calculations? Many thanks!

Best Regards,

Yuan Fang






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