[Wien] Questions 1 about the unit cell of a orthrobic structure in an old Wien2k version/2 install of the new version of wien2k

[Peter Blaha]

This is a A-centered cell, thus the primitive cell has only hlaf the 
number of atoms compared to the conventional cell.
Compare this to bcc Fe: There is of course only one atom in the primitive 
cell, but the conventuonal cell (one cube) has two atoms.

> I am using an old version of wien2k (maybe the initial one in 2000) based on a cluster (supermicro, 8 clusters). The OS is linux on of Beowulf cluster operating software. I build a unit cell of SrBi2Ta2O9 whose space group is NO.36 A21am.(The structure file is attached). After I input that atom position into the program. I could find 28 atoms  in "StructGenTM" menu (with/without equivalent positions)But I know actually there should be 56 atoms in the unit cell.
> Is anything wrong there? I mean if the program will count 56 atoms in doing calculation? Or it will only calculate the 28 atoms what I see from the "StructGenTM" menu. I want to make it sure.

I would even try it without update first. If it most likely NOT a problem 
with WIEN2k, but eventually with the F90 compiler which may not work 
anymore on an old Linux version.

> I am trying to update my wien2k to the newest version. I am an idiot windows boy and I have little idea about Linux. The friend who helped me suggested me to update my system from "Beowulf cluster operating software" to CentOS 5.0 . Or the new version of wien2k would not work.(He has updated that for me. He used wien2k before.)
> Have Anyone ever met this kind of problem?  Will the update of Linux affect the calculation result I have calculated?
> Could you guys give me some clue or recommend me to read something? 


                                      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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