[Pw_forum] Increasing the FFT grid spacing/ using wavefunction to provide initial charge density

[Muhich Christopher]

Hi everyone,

I want to run a calculation at a low fft grid spacing and then use the resulting wavefunction to start a second calculation at a higher fft spacing. Is there any way to do this?

I've tried reading in the old charge density but this obviously doesn't work because the fft grids don't match.

I've tried reading in the old wavefunction as the starting wavefucntion, but this just collapse because atomic charge density is used as a starting point.

Thanks
Chris

Christopher Muhich, PhD
ETH Zurich
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160929/1c993905/attachment.html>