[Wien] Error in MoS2 doped with Ti

[Gavin Abo]

I believe I have experienced that in the past, where it seemed quite 
normal in some rare cases that sometimes sgroup would have to be ran 
more than once to shuffle the atomic positions and/or lattice parameters 
around until sgroup locked in on the equivalent arrangement that it likes.


However, you shouldn't ignore the Mult and ityp issues report by "x nn" 
that exist with the MoS2-Ti-2.struct that you attached. Usually, it is 
better to address those first before proceeding with "x sgroup".


Such advice you should find to not be new if you search the mailing list 
archive.  For example:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09897.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21879.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05509.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10540.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07769.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20320.html


username at computername:~/wiendata/MoS2-Ti-2$ ls -l
total 8
-rw-r--r-- 1 username username 7754 Jul  5 10:17 MoS2-Ti-2.struct
username at computername:~/wiendata/MoS2-Ti-2$ x nn
  specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]
2
...
  WARNING: Mult not equal. PLEASE CHECK outputnn-file
  WARNING: ityp not equal. PLEASE CHECK outputnn-file
  WARNING: ityp not equal. PLEASE CHECK outputnn-file
  WARNING: ityp not equal. PLEASE CHECK outputnn-file
  WARNING: ityp not equal. PLEASE CHECK outputnn-file

   NN created a new MoS2-Ti-2.struct_nn file
STOP NN created a new CASE.STRUCT_NN FILE
0.274u 0.004s 0:00.95 28.4%    0+0k 0+600io 0pf+0w


Kind Regards,

Gavin

WIEN2k user


On 7/5/2022 4:14 PM, delamora wrote:
> Thank you,
> But there is something strange;
>
> If
>
> MoS2-Ti.struct
>
> is the doped supercell but without having run "x struct", then if I do;
>
> x sgroup
> cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
> init -b
>
> it does not work
>
> But if I do;
>
> x sgroup
> cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
> x sgroup
> cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
> init -b
>
> it works
>
> Pablo
>
> The attached struct is the doped struct without having run "x struct"
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