The ABINIT Users Mailing List ( CLOSED )

[Katalin Gaal-Nagy <katalin.gaal-nagy@physik.uni-regensburg.de>]

Hi Matthieu,

> The format is fine. The only novelty will be the etsf netcdf format, which 
> works for the ground state but I don't think for 1WF. In any event, you have 
> to use all files in one mode or the other (no mixing of binary and netcdf).
>
> You can check the integrity of the 1WF files by reading them with cut3d and 
> outputing the last kpt/band as a text file. This should only be possible if 
> the file is consistent... A kind of hack, but hey. If the file is fine, no 
> idea.

Tomorrow I will fiddle around a little bit ...

> Why do you need to read in the 1WF at all?

Imagine you have a huge slab and you want to calculate the phonons, you 
don't have a parallel machine which provides both, enough memory and 
enough computational time, but since you should do other things and you 
have some time to wait, you simply take some PC and put the job even if it 
will take some weeks. But then there was one of this nasty electricity 
interrupts ... ok, phonons are just my hobby.


All the best,
Katalin