Dear Omar A. Ashour Thank you very much for your reply!
Best regards Mr. Yang Liu >------------------------------ > >Message: 10 >Date: Tue, 20 Aug 2024 00:54:20 -0700 >From: Omar Ashour <[email protected]> >To: Quantum ESPRESSO users Forum <[email protected]> >Subject: Re: [QE-users] Initial density and wfc guesses from a > converged calculation with coarser k mesh >Message-ID: <[email protected]> >Content-Type: text/plain; charset=utf-8 > >As far as I know, this is only supported for the density/potential. The >density is stored in real space and can be Fourier transformed to your finer >k-grid (Fourier interpolation, more or less). The wave functions, on the other >hand, are stored in k-space so there is no straightforward way to change their >k-grid. > >Starting your finer grid calculation from the coarse grid density is usually >better than starting from scratch, although if your original k-grid was very >coarse, the Fourier interpolation to the finer grid will be poor, so your >mileage may vary. > >As an aside, I believe VASP does support this using a rudimentary >implementation (it just uses the wave functions at the last k-point in the >coarser grid for all the extra k-points in the finer grid, which doesn't make >much sense to me, especially for incommensurate grids). > >Omar A. Ashour >UC Berkeley > >> On Aug 20, 2024, at 12:05?AM, Yang Liu <[email protected]> wrote: >> >> ?Dear QE users >> >> For systems hard to converge, is it possible to use the density and wfcs >> from a converged calculation with coarser k mesh as initial guesses for >> refined k mesh calculation? >> >> I tried with "startingpot=file, startingwfc=file", but it seemd that QE >> accepted the density, but refused the wfcs... >> >> Regards & Thanks >> >> Mr. Yang Liu >> Fudan Univ., Shanghai, China >> >> _______________________________________________ >> The Quantum ESPRESSO community stands by the Ukrainian >> people and expresses its concerns about the devastating >> effects that the Russian military offensive has on their >> country and on the free and peaceful scientific, cultural, >> and economic cooperation amongst peoples >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
