> 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?
This is currently not implemented. Work is in progress. Meanwhile you can try to use Wannier functions (not maximally localized) produced by PP/src/poormanwannier.f90. See PP/examples/example05. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of fangyuan <[email protected]> Sent: Tuesday, June 8, 2021 2:21:45 PM To: [email protected] Subject: [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? 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. [cid:0C5956B1-08BF-41A8-A43A-504C06091F32] 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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