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

Dong Su Dong.Su at asu.edu
Thu Jul 5 10:02:21 CEST 2007


Dear All:
I have two question in using Wien2k as follows:
1
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.


2 
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? 
Thank you very much!



regards





Dong SU

Postdoctoral Research Associate
Dept. Of Physics, Arizona State University
P.O. Box 871504
Tempe, Arizona 85287-1504
Phone: 480-965-6327
Fax: 480-965-7954
E-mail: dong.su at asu.edu



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