[Wien] file case.klist_band

[Parker, David S.]

Does anyone know if it is possible in the case.klist_band file to include
k vectors consisting of 3 digit numbers, not 1 or 2 (the physical k-point
is divided of course by the overall number, for which 3 digits seems OK)?
I am trying to plot an off-symmetry point feature and need to use a
3-digit k-point identifier. Thanks, David Parker

On 5/19/14 4:14 AM, "pieper" <pieper at ifp.tuwien.ac.at> wrote:

>In general, follow the extensive description in the user guide.
>
>You have a warning of overlapping spheres - why did you INCREASE the
>RMT's??? Check your structure, look into output nn if the distances are
>ok and reduce the RMT's by proabably a few per cent.
>
>Good look
>
>---
>Dr. Martin Pieper
>Karl-Franzens University
>Institute of Physics
>Universitätsplatz 5
>A-8010 Graz
>Austria
>Tel.: +43-(0)316-380-8564
>
>
>Am 16.05.2014 16:25, schrieb ben amara imen:
>> Hello, 
>> 
>> In order to optimize the internal position u, I have do these steps
>> just after the Initialization :
>> 
>> 1) I have chosen 6 for change structures and 20 for iterations
>> 2) job file : min_lapw
>> 3) prepare commande
>> 4) start it 
>> 
>> Then, during the iterations I have this warning : overlapping spheres.
>> I have increased the Rmt value. But after some iterations  I have
>> this error :   STOP IN MINI, SMALL FORCE  what means.??
>> 
>>  what I can do to overcome this probleme and  my steps are
>> corrects???
>> 
>> Can someone help me Please and thanks in advance
>> 
>> 
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