The ABINIT Users Mailing List ( CLOSED )

[Myrta Grüning <Myrta.Gruning@uclouvain.be>]

Hallo Anurag,

The output format of cut3d (11) is the XCrysDen structure file (xsf)
format. (see http://www.xcrysden.org/doc/intro.html#__toc__10)

If I remember correctly (at the moment I am working on a machine without
XCrysDen and I cannot test it) it is better to add the .xsf suffix to the
filename since files without suffix are somehow not considered by
XcrysDen.

Cheers,

m


On Tue, December 23, 2008 6:31 pm, Anurag Chaudhry wrote:
> Hello Myrta,
>
> Thanks for replying to my question.
>
> Another follow up question.  Since the ABINIT output file has a name
> something like filename_root_kx_bxxx_sx I do not know how to open these
> files with Xcrysden.  The only options I see when I open Xcrysden are as
> shown in the attached picture.
>
> which one do you choose ?  or how do you open Cut3d formatted files with
> Xcrysden ?
>
> thank you very much for your time.
>
> regards,
> Anurag
>
>
>
> ________________________________
> From: Myrta Grüning <Myrta.Gruning@uclouvain.be>
> To: forum@abinit.org
> Sent: Tuesday, 23 December, 2008 8:48:06
> Subject: Re: [abinit-forum] about cut3d
>
> Hallo Anurag,
>
> I do not know the difference, but I am always using option 11 and it works
> fine.
> Anyway it does not take much to generate those files and the original
> files are not destroyed afterwards, so you may even try both options and
> empirically determine which one works for you.
>
> Cheers,
> m
>
> On Tue, December 23, 2008 5:33 pm, Anurag Chaudhry wrote:
>> Hello Everyone,
>>
>> I have a question about Cut3d.  Among the options it gives to save the
>> data as in
>>
>>    0 => exit to k-point / band / spin-pol loop
>>    1 => 3D formatted real and imaginary data
>>         (output the bare 3D data - two column,R,I)
>>    2 => 3D formatted real data
>>         (output the bare 3D data - one column)
>>    3 => 3D formatted imaginary data
>>         (output the bare 3D data - one column)
>>    4 => 3D indexed real and imaginary data
>>         (3D data, preceeded by 3D index)
>>    5 => 3D indexed real data
>>         (bare 3D data, preceeded by 3D index)
>>    6 => 3D indexed imaginary data
>>         (bare 3D data, preceeded by 3D index)
>>    7 => 3D Data Explorer formatted data
>>         (Real file and Imaginary file)
>>    8 => 3D Data Explorer formatted data
>>         (Only the Real file)
>>    9 => 3D Data Explorer formatted data
>>         (Only the Imaginary file)
>>   10 => 3D Data Explorer formatted data and position files
>>   11 => XCrysden formatted data and position files
>>   12 => NetCDF data and position file
>>   13 => XCrysden/VENUS wavefunction real data
>>
>> which option is appropriate to view the output in Xcrysden -- option 11
>> or
>> 13 ??  what is the difference between the two ?
>>
>> thanks and regards,
>> Anurag
>>
>>
>>
>
>
> ****************************************************
> Dr. Myrta Gruning
> Université Catholique de Louvain
> SE/FSA/MAPR/PCPM
> Pl. Croix du Sud 1
> 1348 - Louvain-la-Neuve (Belgium)
>
> tel  : +32 (0)10/47 3568
> fax  : +32 (0)10/47 3452
> email: myrta.gruning@uclouvain.be
> url  : http://www.myrta.eu
>
>
>


****************************************************
Dr. Myrta Gruning
Université Catholique de Louvain
SE/FSA/MAPR/PCPM
Pl. Croix du Sud 1
1348 - Louvain-la-Neuve (Belgium)

tel  : +32 (0)10/47 3568
fax  : +32 (0)10/47 3452
email: myrta.gruning@uclouvain.be
url  : http://www.myrta.eu