[Wien] Problems in structure files of RuO2 super cell

[Peter Blaha]

This was discussed before on the mailing list.

Update your WIEN2k-version (SRC_w2web). There was a bug in some
routines.

Dong Su schrieb:
> Dear Bogdan and Wien2k Users:
> 
> I run the super cell case of RuO2 step by step(as described following).  The first case.struct file I got (RuO2-x.struct) is correct (with XCrysDen). Its lattice parameters were 11.741252 24.009002 24.009002 bohr for a , b and c, repectively, in the .struct file. However, when I clicked the " StructGenTM ", there were showing 11.741252 11.741252 11.741252. I double-checked the "RuO2-x.struct" file . There were still  11.741252 24.009002 24.009002 bohr for a , b and c.
> 
> In addition, after I did the "save file and clean up (when you are done) ". The lattice parameters 11.741252 24.009002 24.009002 bohr in RuO2-x.struct were changed to 11.741252 11.741252 11.741252. The unit cell structure of this unit cell(I named it RuO2-x-modified.struct) with a=b=c=11.741252 bohr was shown wrong by XCrysDen. This structure was the structure I got as follows.
> The RuO2-x.struct and RuO2-x-modified.struct are attached with this e-mail for checking.
> Could someone help me out of the problems?
> 
> Thank you in advance.
> 
> 
> Dong
> 
> 
> 
> 
> 
> _____________________The original problem was: ______________________
> 
> 
> I tried to initialize a super cell to find a new unit cell with higher symmetry. But I failed.  The detail of the question is as follows:
> 
> I am running a calculation on core hole effect of oxygen in RuO2(6 atoms in unit cell,2 of them are independent,with a=b=4.4919,c=3.1066 36_P42/mnm_). So,
> 1 I built a 2*2*2 super cell (48 atoms,all are independent)and made the space group as "P"with a=b=8.9838,c=6.2132. 
> 2 I splitted atom from equally positions and I made an impurity(I also tried changing a label) of one oxygen this new super cell . 
> 3 I initialized the new unit cell. 
> 4 After "X group" ,I was suggested to have a new unit cell with 48 atoms, 25 of them are independent. The unit cell is a=b=c=6.2132 A, with space group 38_Amm2.
> This unit cell has been showing wrong. I am wondering that which step in my calculation is incorrect?
> I am using the wien2k07-03 version.
> 
> BTW, I could successfully calculate the RuO2-super cell which has 48 independent atoms and p1 symmetry.
> 
> ____________________________________________________________
> 
> _____________________________________________________________
> 
> Dong SU,Ph.D
> 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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-- 

                                       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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