Dear Dr. Iurii Timrov, Thank you for your prompt reply! Actually, I’m using pmw.x code and relevant parameters of example05 case to calculate the LDA+U for specified energy bands. If I want to obtain the atomic forces and Hessian matrix of systems in the LDA+U calculation with output files of pmw.x code, what should I do?
Best Regards, Yuan Fang > On Jun 8, 2021, at 9:02 PM, Iurii TIMROV via users > <[email protected]> wrote: > > > 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 <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. > <PastedGraphic-3.png> > 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 > > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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