[QE-users] Initial density and wfc guesses from a converged calculation with coarser k mesh
Yang Liu
rabbitkiller at 163.com
Tue Aug 20 13:22:01 CEST 2024
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 <ashour at berkeley.edu>
>To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>Subject: Re: [QE-users] Initial density and wfc guesses from a
> converged calculation with coarser k mesh
>Message-ID: <9E320D4C-6343-4CA6-8B54-4816866ABA6C at berkeley.edu>
>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 <rabbitkiller at 163.com> 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
>>
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