[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 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 <users at lists.quantum-espresso.org> 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 <users-bounces at lists.quantum-espresso.org> on behalf of fangyuan <yfang330 at 163.com>
> Sent: Tuesday, June 8, 2021 2:21:45 PM
> To: users at lists.quantum-espresso.org
> 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
> 
> 
> 
> 
> 
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