The ABINIT Users Mailing List ( CLOSED )

[Dev Sharma <champbond1983@gmail.com>]

Dear Zhou,
thanks a lot. I have converted the Cell file into the abinit input file. I also calculated Abinit output file( some band structure calculation) , and the view the output file with xcrysden (using the abi2xsf ) utility. As i dont have the V Sim. The structure is almost right , but two atoms are not present. I think somewhere. there is mistake. I am sending you CIF file, cell file and file converted to Abinit  Input from cell.  Can u please check ,my coversion is right  or not ??
Please do this favour.
Thanks a lot,
with regards,
Dev

On Mon, Nov 2, 2009 at 7:10 AM, john Bob <bobjohn.lzu@gmail.com> wrote:

Dear Dev:

        Click on the "calculation" buttom, and there are "Run" "Files..." "help" buttoms. Click the "Files" , the "Save files" will appear. Then go to the work directory, you will find the xxx.cell file. It is readable and self-explaining. I suggest you to convert it manulally.

 

Zhou bo 

2009/11/1 Dev Sharma <champbond1983@gmail.com>

hi Zhou
I build the structure, then click on Modules->Castep-> Save file. But, There Save file is not an option. After Castep, there are, calculations , analysis and Save settings. I tried with save seeting but didnt get the .cell file. When i tried to export the file (simply by file->export), there is also an option export as type. but in those option .cell extionsion is not listed. I am using Material Studio version 4.3 . Please guide
thanks
with regards,
Dev

On Thu, Oct 15, 2009 at 9:03 AM, john Bob <bobjohn.lzu@gmail.com> wrote:

Dear Sharma:

 

    The cell2abinit.py  handles the "xxx.cell" file, which is a hidden file in the work directory. Build the structure, and click on Modules -> Castep -> Save files. Go to the work directory (Maybe "C:\Documents and Settings\xxx\My Documents\Materials Studio Projects\XXXXX\Documents\XXXx"). Turn on the directory options "Show hidden files", and you will see the XXX.cell files.

This program is out of update, be careful while using it.

 

 

Zhou bo

2009/10/15 Dev Sharma <champbond1983@gmail.com>

Hi 2 all,

Can any body tell , which format of Material Studio files (like .xsd or which type of  file extension )  can be converted to abinit input and what is command to run the cell2abinit.py.

thanks
Dev

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