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@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@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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