[Pw_forum] Changed ecut values

[Paolo Giannozzi]

On Thursday 27 February 2003 12:31, Stefano de Gironcoli wrote:
> At present it is not possible to restart a calculation with a potential
> generated with lower (or higher) cutoff [...]

it should be possible soon. Right now the potential (or the charge density)
is written in real space, on the FFT grid. It's easy and straightforward, but
If the FFT grid changes, the potential cannot be (easily) read. We need
to store the potential (or charge density) in G-space, and this is already
implemented, it just needs to be put in place.

> > I've a problem with pwscf, actually the problem is that i have got a
> > converged system with some ecut value, and now i'd like to increase ecut,
> > but using previously converged result [...]

Paolo

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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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