[Wien] FSM calculation problem

[Roberto Iglesias Pastrana]

Dear all:

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
            
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050603/fe4ab670/attachment.html