[Wien] FSM calculation problem

[Peter Blaha]

Hi,
As I mentioned already to your colleage, I do not think it is a problem 
with WIEN2k. 

Maybe you are right and it is connected with SUSE 9.2 We just noticed, 
that the "wait" command does not work in this version and you may replace
/bin/tcsh by a proper version (see the recent postings on the ML, 
www.tcsh.org).

Otherwise, one needs a systematic analysis. It does not help to run an scf 
cycle and find that the moment disagrees. You must run the commands of one 
cycle "by hand" and check the results (scfXX files) if they are reasonable 
or not. I tried to explain that already to your colleage.

> A colleague of mine (Sergio Palacios) has recently experienced  trouble with
> FSM calculations, as you can see in a previous thread. I have just downloaded
> the newer version of the code, WIEN2k_05.4 and installed it to a Pentium IV
> 3.4 GHz PC, with 2 GB RAM, with Ubuntu 5.04 distribution running. I have rerun
> an old FSM calculation which worked in a machine with an old Red Hat version
> installed (don't know exactly which) and WIEN2k_03. The problem I find is the
> same as my colleague, that is, the calculation reaches a normal end, but the
> final magnetic moment is not the fixed one. For instance, if the FSM value is
> 2.2 it reaches 2.5 and if it is 0.1 it reaches 0.49. Seems as if the FSM code
> stops when finding some kind of local minimum, but not the requested global
> one (I'm just guessing, I don't really know how this script works). Funny
> enough, I have reinstalled in the same machine running Ubuntu the old
> WIEN2k_03 code. And it also fails, reaching the same wrong value of magnetic
> moment!!. So the problem seems to be in the Linux distribution, something
> perhaps to do with a library we have not installed or...?? We have also tried
> to run the calculation in a laptop computer running Suse 9.2 and we find the
> same problem.
> Could anybody tell us if there is a patch or anything we can apply in order
> for this script to work properly?
> Thanks in advance.
> Roberto.
> 
> 
> 
> -----------------------------------------------------------
> Roberto Iglesias Pastrana
> Despacho 17
> Área de Física Aplicada
> Departamento de Física
> Facultad de Ciencias de la Educación
> Universidad de Oviedo
> C/ Aniceto Sela, s/n 33005 Oviedo
> Tel.: 34 (9) 85102898
>          34 (9) 85458136
> Fax: 34 (9) 85103324
> e-mail: roberto at uniovi.es
>           roberto at pinon.ccu.uniovi.es
>            


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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