[Wien] lapw2 error

[Saeid Jalali]

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
> > Wien at zeus.theochem.tuwien.ac.at
> >
>
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:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
http://62.60.197.217/~sjalali/ho/jalali.html
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