The ABINIT Users Mailing List ( CLOSED )

[Marcel Mohr <marcel@physik.tu-berlin.de>]

Dear Kathalin

I recently also had to interrupt my calculaiton and restarted it again. 
Here I only changed the line 
"ndtset 45" into
"ndtset  32"
and explicitly specified the sets, in this case:
     "jdtset 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 
34 35 36 37 38 39 40 41 42 43 44 45"

And I commented out DATASETS variables with 1,2 etc., where the WF are 
generated, e.g. getwfk1 (my input looks similar to that on the tutorial 
for RF calculations.

The rest remained.

Hope it helps

Cheers Marcel



On Mon, 27 Aug 2007, Katalin Gaal-Nagy wrote:

> Dear all,
>
> I tried to restart a phonon calculation. I played a little bit around with 
> parameters for reading the first-order wavefunctions, however, I did not 
> succeed.
>
> My last attempt was putting in the input file
>
> get1wf -1
> getwfk -1
>
> and renaming the output wfk from e.g. si113_oo_1WF1 to si113_oi_1WF1
>
> In the output file the code writes
>    get1wf         -1
>    getwfk         -1
> so it seems to be ok.
>
> The code reads correctly the groundstate wfk, but instead of reading also the 
> first-order wfk it writes
>
> Initialisation of the first-order wave-functions :
>  ireadwf=   0
>
> However, being a little bit lazy I still use an old version of ABINIT 
> (abinit-5.3.4). I would like to know, if I am doing something wrong in the 
> input, or if this is a known (maybe already solved?) problem and I just need 
> to install a newer version, or if I have to fiddle around in the source.
>
> Thanks for your help!
>
> All the best,
> Katalin