[Wannier] Fwd: XCrysDen question

[Tadashi Ogitsu]

Dear Wannier90 developers,

I've reported that XCrysden got an error in reading the output (xsf  
file) from wannier90 last week. I've gotten the feedback from Tone,  
the developer of the crysden as below. So, it was not designed to  
deal with more than 100 atoms... I understand.

May I suggest not to use a fixed format as it often causes not only  
the format length problem but the precision problem. (i.e., you reuse  
the output data for further processing, where you don't have the  
double precision anymore) I know it is mostly for peace of mind, but  
people do crazy (unexpected use) things (like me)! Let me know if it  
sounds reasonable proposal.

Tadashi

Begin forwarded message:

> From: "Tone Kokalj" <tone.kokalj at ijs.si>
> Date: September 5, 2006 10:43:21 AM PDT
> To: "Tadashi Ogitsu" <ogitsu at llnl.gov>
> Subject: Re: XCrysDen question
> Reply-To: tone.kokalj at ijs.si
>
>> Hi Tone,
>>
>> Thanks for your help. I'm sending the error log file and the input
>> file. (Slightly different from the previous report.)
>
> The problem is the following (see the content of you XSF file):
>
> PRIMCOORD
> **  1
> B       0.0000006  -1.1451458  12.9473163
> ...
>
> The wannier developers assumed only two digits for number-of-atoms.
> Apparently you have more than 100 atoms, hence the stars.
>
> Correct the "**" to the actal number of atoms.
>
> Please, inform the wannier developers about this problem.
>
> Regards, Tone
>