[Pw_forum] Changed ecut values

[Stefano de Gironcoli]

At present it is not possible to restart a calculation with a potential
generated with lower (or higher) cutoff.

Stefano de Gironcoli

"B. Yanchitsky" wrote:

> Dear users,
>
> 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, i.e.
>
> ecut(1)=25, ecut(2)=30,
> output_pot='pot', input_pot='pot',
>
> here 'pot' is the potential from a previous run.
> Such scheme does not work as far as i can see, ('pot' file exists, of course).
>
> A similar problem arises when trying to use the potential file from
> prev. calculation for slightly distorted unit cell, the program can't read the
> potential file correctly. So, is any way to use already converged potential
> (density?) from previous calculation for changed ecut value or distorted unit
> cell?
>
> Much thanks for your help,
>
> Bogdan Yanchitsky
>
> Institute of Magnetism
> Vernadsky Blvd., 36-b
> 03142  Kiev
> UKRAINE
>
> Tel. (+380-44) 444 34 20
> Fax. (+380-44) 444 10 20
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