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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