[Wien] System Error....Couldn't write to/.

[Gavin Abo]

For C16H20O7, did you happen to use the cif from [1]?

If so, I suppose you viewed it in xcrysden:

username at computername:~/wiendata/1503927$ ls -l
total 12
-rw-r--r-- 1 username username 10283 Jul 13 23:38 1503927.cif
username at computername:~/wiendata/1503927$ cif2struct 1503927.cif
  T monoclinic
username at computername:~/wiendata/1503927$ xcrysden --wien_struct 
1503927.struct

As you might have read in the mailing list archive such as at [2] and 
[3], you cannot have partial occupancies or overlapping atoms/spheres, 
respectively.

For the overlapping spheres of C seen in xcrysden [4], how did you 
address that?  Did you find and use a structure having different 
structure parameters?  Did you change the structure into a supercell [5,6]?

[1] http://crystallography.net/cod/1503927.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05079.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02997.html
[4] 
https://drive.google.com/file/d/1eJnD8IYS5tlygaFpVBB5ZgYpZOnBvi77/view?usp=drive_link
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05007.html
[6] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00226.html

On 7/14/2023 4:59 AM, karina Khan wrote:
> Ok I will keep this thing in my mind for future
> This command works well with different systems like Cs2AgInBr6, BP but 
> not with system having molecular formula C24H72N8In2Br14 and C16H20O7
>
> On Thu, 13 Jul, 2023, 8:34 PM Peter Blaha, <peter.blaha at tuwien.ac.at> 
> wrote:
>
>     I cannot reproduce this. It works perfectly fine with me.
>
>     Please try again in another case. Or use the recommended fast
>     mode. This will set automatically good parameters in case.in0/1/2
>     and klist, and not the "stupid" defaults of the step by step
>     initialization.
>
>     PS: You cannot send large images to the mailing list. There is a
>     limit of 40 kB per message.
>
>
>     Am 13.07.2023 um 11:48 schrieb karina Khan:
>>     Dear Wien2k users,
>>                            During initialisation, I stuck up in the
>>     step *view case.outpd and cp case.in0_std case.in0, *when I click
>>     on the step save and initlapw, I get a *System Error couldn't
>>     write to/. * back to last page.
>>     However this step is working for the other sample but not for
>>     this new sample having 32 atoms.
>>     Looking for your suggestions
>>     *Thanks & Regards*
>>     *Karina Khan*
>>
>>
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>
>     -- 
>     -----------------------------------------------------------------------
>     Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-158801165300
>     Email:peter.blaha at tuwien.ac.at           
>     WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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