For C16H20O7, did you happen to use the cif from [1]?
If so, I suppose you viewed it in xcrysden:
username@computername:~/wiendata/1503927$ ls -l
total 12
-rw-r--r-- 1 username username 10283 Jul 13 23:38 1503927.cif
username@computername:~/wiendata/1503927$ cif2struct 1503927.cif
T monoclinic
username@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.bl...@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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