[Wien] Regarding symmetry change

[Gavin Abo]

> I am solving monoclinic structure having space space group P21/m (no. 
> 11). My unique axis is b. But there are 3 space groups of type P21/m 
> at 11 number. Whatever I select out of these space group it shows 
> unique axis c. I don’t understand why are these 3 same sgroups at the 
> same position ? Do they represent 3 different unique axes ?

The intention was probably to allow selection of 1 of the 3 different 
unique axis representations to use for the input. However, as you have 
found and as Prof. Blaha described in a similar discussion [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08149.html 
], only the unique axis c was implemented.  So currently, the 3 same 
space group 11 should be directed to use the unique axis c setting, so 
it should not matter which one you select as long as you input the 
parameters into StructGen in the unique axis c (P1121/m) setting. You 
can use SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ], VESTA [ 
http://jp-minerals.org/vesta/en/download.html ], or your own preferred 
program to convert from the unique axis b (P121/m1) to c setting.

> Second thing is that in solving bandstructure in the klist.band file 
> it is showing simple cubic instead of monoclinic . Whatever structure 
> I solve it shows simple cubic tempelate in klist.band while solving 
> bandstructure. So please help me if somebody knows or have faced this 
> kind of problem. I’ll be really grateful for it

In w2web, did you do the following?

1) Click Bandstructure in the left menu
2) Click the "Generate k-mesh using XCrysden" button, then save your 
k-path selection (with filename: xcrysden.klist)
3) Select "from xcrysden" in the drop down list in the next step and 
click the "create case.klist_band" button (or in a terminal: cp 
xcrysden.klist case.klist_band)
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