[Wien] FSM calculation problem

[Roberto Iglesias Pastrana]

I have downloaded and installed the latest version of tsch available for 
the Ubuntu 5.04 distribution, to no avail. I am not at all an expert in 
Linux, however, and I could not find anything related to a wait command 
problem with SUSE 9.2 or other distributions in the tsch mailing list you 
pointed out.
I have also run the commands by hand, as you suggested and followed the 
previous instructions for inspection of scfXX files you gave. They seemed 
to me to be in order, that is, no error messages and the .error files are 
empty, but when I ended up with mixer, which I believe is the last step in 
this (as in any) sp_lapw calculation, the case.scf file appeared empty!! 
(Could it be that it only fills up when running a whole iterated set 
of  calculation cycles?).
The sum of the electrons in case.scfup and dn files is 16, which is the 
correct value in case.in2. But there are not any in2up/dn files this time!! 
Is this normal?.
  I have not run any fsm calculation this time, however, because I don't 
know how to or even if it is possible to run only a cycle of this kind of 
script.
Sorry if my doubts are troublesome or if I'm not clear in explaining.
Thanks for your efforts in helping.
Roberto.

At 07:39 06/06/2005, you wrote:
>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
>--------------------------------------------------------------------------
>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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