The ABINIT Users Mailing List ( CLOSED )

["Luis DIAZ" <ledssiul@gmail.com>]

Hello Myrta and Anurag,

Following Myrta's comment, VENUS is able to read xsf (XCrysDen) format only,

"Electron-density, electrostatic-potential, and wave function files
with the XSF format of XCrySDen"

(see http://homepage.mac.com/fujioizumi/visualization/VENUS.html)

Cheers,   [ m :-) ]

Luis,

On Tue, Dec 23, 2008 at 12:34 PM, Myrta Grüning
<Myrta.Gruning@uclouvain.be> wrote:
> 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
>> UniversitÃ(c) 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
>
>
================================
Luis Diaz
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