[Wien] lapw2 error

[y.song at qmul.ac.uk]

Dear Dr Saeid,

Thank you for your reply.

I tried both GGA and LDA to run this job. The LDA works well but the GGA does
not. It seems that the GGA is not stable. However, as you mentioned, this work
was run properly using the old version.

Cheers
Y. Song

Quoting Saeid Jalali <s_jalali_a at yahoo.com>:

> It was also recently reported by Arash Fathi,
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-April/005105.html,
> a similar problem. However, no one could/would help
> him.
> Here I would also report (I am not sure if it is a
> bug?) that the open core calculation -- which is also
> not a good treatment, while LDA+U is there --  using
> the latest version of the code, WIEN2k_05.2, does not
> work properly.
>
> It seems that the WIEN2k_05.2 version is very
> sensitive to the linearization energies to prevent a
> bad calculation.
> You may either use the before last version of the
> code, WIEN2k_05.1, or try to find the source of the
> error.
> In the later case either find proper linearization
> energies turning off the -in1new switch, or change
> some parameters like separation energy, RMT radii,
> number of kpints, or RKmax.
>
> However, as it will be a frequently question if we
> would keep such a sensitivity, maybe we may make it
> more highlight in the FAQ.
>
> Your,
> Saeid.
>
> --- yan song <y.song at qmul.ac.uk> wrote:
> > I tried to run wien2k_05 for my old cases. When I
> > used the 1x1x1 k points,
> > the job was done properly, but when I increased the
> > k points, such as 1x1x2
> > or 3x3x6, each time, the job was stopped by the
> > lapw2 error as following:
> >
> > 'l2main' - QTL-B.GT.7., Ghostbands, check scf files
> >
> > Can anyone help me sort out it?
> >
> >
> > Thanks
> >
> > Yan Song
> > Department of Materials,
> > Queen Mary, University of London
> > Mile End Road, London E1 4NS
> > UK
> >
> >
> > -----Original Message-----
> > From: wien-admin at zeus.theochem.tuwien.ac.at
> > [mailto:wien-admin at zeus.theochem.tuwien.ac.at] On
> > Behalf Of L. D. Marks
> > Sent: Friday, March 25, 2005 1:21 PM
> > To: wien at zeus.theochem.tuwien.ac.at
> > Subject: Re: [Wien] lapw2 error
> >
> > I think there might be a problem with the very
> > latest ifort (released in
> > March 2005) in terms of output, although it might be
> > icc 8.1 (since the
> > C++ libraries I think are used for I/O). I
> > recompiled everything yesterday
> > and
> > lapwdm has stopped working; even the old version no
> > longer works
> > indicating some issues in the shared libraries.
> >
> > On Fri, 25 Mar 2005, Michael Gurnett wrote:
> >
> > > We also found alot of problems with ifort, so we
> > opted to run redhat 7.3
> > > with ifc 7.1 and mkl7.2. This is, as far as we
> > found, the most stable
> > option
> > >
> > > Michael
> > > ----- Original Message -----
> > > From: "Stefaan Cottenier"
> > <Stefaan.Cottenier at fys.kuleuven.ac.be>
> > > To: <wien at zeus.theochem.tuwien.ac.at>
> > > Sent: Friday, March 25, 2005 9:57 AM
> > > Subject: Re: [Wien] lapw2 error
> > >
> > >
> > > >
> > > >> I am using WIEN2k_05 version with ifc 8.1 and
> > mkl 7.0. I am trying to
> > > >> recalculate the test cases (e.g. bccFe as
> > explained in Cottainer's
> > > >> textbook).
> > > >> I tried to use in1new scheme but again an error
> > message was given as
> > > >> below:
> > > >>
> > > >> libc.so.6          40256500  Unknown
> >    Unknown  Unknown
> > > >
> > > > Does this happen for all cases (also TiC)? I
> > guess you have problems to
> > > > obtain a properly compiled version (might be
> > difficult on somewhat older
> > > > Linux distributions). We too are still
> > struggling to get version 5.2
> > > > working in a stable way with ifort 8.1 and mkl
> > 7.2.
> > > >
> > > > Stefaan
> > > >
> > > > _______________________________________________
> > > > Wien mailing list
> > > > Wien at zeus.theochem.tuwien.ac.at
> > > >
> >
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > >
> > > >
> > >
> > >
> > > _______________________________________________
> > > Wien mailing list
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> > >
> >
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > >
> >
> > -----------------------------------------------
> > Laurence Marks
> > Department of Materials Science and Engineering
> > MSE Rm 2036 Cook Hall
> > 2220 N Campus Drive
> > Northwestern University
> > Evanston, IL 60201, USA
> > Tel: (847) 491-3996 Fax: (847) 491-7820
> > email: L - marks @ northwestern . edu
> > http://www.numis.northwestern.edu
> > -----------------------------------------------
> >
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>
> Sincerely yours,
> S. Jalali.
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
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