The ABINIT Users Mailing List ( CLOSED )

["Matteo Giantomassi" <Matteo.Giantomassi@uclouvain.be>]

> Hi Feffe, thank you a lot!
> Yes I'm running in parallel and I guess this is the problem.
>

 Dear Davide,

 There was a bug affecting the KSS generation when nsppol==2 and
 more than one processor is used.
 This topic has been already discussed on the forum and
 I've posted the bug fix.
 The problem has been solved in version 5.8.x, so I suggest
 you use the latest stable version available on the abinit website
 in order to perform the KSS generation for the spin polarized case.

 Best Regards,
 Matteo Giantomassi












> Davide
>
>
> On Fri, Aug 21, 2009 at 1:07 PM, <iori@theory.polytechnique.fr> wrote:
>
>> Hi Davide!
>>
>> Are you using a parallel calculation to do the kss?
>> because if i'm not wrong, in the 5.7.3 you can't  do a parallel
>> calculation for a spin polarized calculation  to calculate the KSS. it
>> doesn work..i think a bug or a feature not implemented in the old
>> versioone.
>> you should do a serial one or use the irwf flag.
>>
>> feffe
>>
>> > Dear forum,
>> >    I'm running abinit un to produce a KSS file for later calculations.
>> >
>> > I did two time the same calculation, once with nsppol=1 and everything
>> was
>> > fine (I got my KSS), then with nsppol=2 but the KSS file is not
>> produced
>> > and
>> > in the .out file I got the following message:
>> > **************************************
>> >  outkss: BUG -
>> >   The set of g vectors is inconsistent ! Check source.
>> >   Program does not stop but _KSS file will not be created...
>> >   Action : contact ABINIT group.
>> > **************************************
>> > I'm running:
>> > Version 5.7.3  of ABINIT
>> > (MPI version, prepared for a x86_64_linux_intel10.1 computer)
>> >
>> > Any hint?
>> > Attached my input file with nsppol=2 (the other run is the same but
>> with
>> > nsppol=1)
>> >
>> > Best regards,
>> > Davide
>> >
>>
>>
>>
>