[CP2K-user] [CP2K:17664] Re: Use small cell for supercell guess?

Matt Watkins mattwatkinsuk at gmail.com
Tue Sep 13 15:01:49 UTC 2022

If pure dft you could replicate the density and start from that - but not 
an option that is available and doesn't work for hybrids / wavefunctions.
In principle you can Fourier transform an appropriate k-point enabled 
calculate to get the equivalent larger gamma point calculation ... but not 
available atm.
Mostly convergence is quick enough / compute power plentiful enough  that 
it is just not worth the effort of these sort of tricks.

On Tuesday, 13 September 2022 at 15:57:32 UTC+1 mdsimula... at gmail.com wrote:

> What would be the complications in doing something like that? From a 
> simplistic view, since it's periodic, the small unit cell wavefunction 
> should also be periodic?
> On Tuesday, September 13, 2022 at 8:38:11 AM UTC-4 mattwa... at gmail.com 
> wrote:
>> No that is not possible within cp2k.
>> On Monday, 12 September 2022 at 19:33:53 UTC+1 mdsimula... at gmail.com 
>> wrote:
>>> Hello,
>>> Is it possible to converge an SCF for a small unit cell and then use 
>>> that as the guess for a supercell?
>>> Thanks,
>>> Frank

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