[Wien] regarding structure change

[Gavin Abo]

The html file that you attached contains no picture.

As you have said, there is no option for a monoclinic structure (no 
monoclinic klist_band template).

So you have to create your own monoclinic klist_band file, and that is 
what the "from xcrysden" option is for.

1. You have to use XCrySDen ("Generate k-mesh using XCrysden" button) to 
create your xcrysden.klist or hand type your own mesh into xcrysden.klist.

Section "3.11.4 Bandstructure" in the WIEN2k usersguide 
[http://www.wien2k.at/reg_user/textbooks/usersguide.pdf]:

For a few crystal structures template files are supplied in the 
SRC-directory, you can also *use**
**XCRYSDEN (save it as xcrysden.klist) to generate a k-mesh or type in 
your own mesh*.

2. Select "from xcrysden" and click the "create case.klist_band" button



On 8/28/2015 7:14 AM, mandeep hooda wrote:
> Thanks Sir for help. I am writing this mail in reference to my 
> previous mail SUBJECT " regarding symmetry change." In w2web i have 
> not selected xcrysden. I have  clicked on "createZrTe3.klist_band  
> where it is already showing simple cubic and there is no option of 
> monoclinic structure. Initially when I solved some other structures I 
> got as I expected. But now it shows simple cubic for tetragonal as 
> well as monoclinic structure. I have attached html  picture of ZrTe3. 
> I have followed the steps shown in this , nothing more. I  hope you 
> will get the point where I have made mistake. I am really thankful  
> for your help.
>
>
>
>
>   Thanks and Regards
>     Mandeep Kumar
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