[Wien] Error in MoS2 doped with Ti

[Laurence Marks]

sgroup always gives a correct cell. It might not be the one you think, but
there is never anything wrong with it.

On Tue, Jul 5, 2022 at 1:16 PM delamora <delamora at unam.mx> wrote:

> Lawrence Marks,
> With "sgroup" the impurity was at the corner "0,0,0"
> With your instructions;
> ----------
> Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT
> TO ACCEPT THE CHANGE SAY "Y" (yes).
> -------------
> the impurity went into the cell "1/3, 2/3, 0.2" and the initiation was ok
> Thank you
>
> This is the first time that "sgroup" does not give a correct struct file
>
> Pablo
>
> ------------------------------
>
> Go to the directory, do
> "mkdir Bad ; cp * Bad ; mv MoS2-Ti-3.struct t ; rm MoS2* ; mv t
> MoS2-Ti.struct"
>
> Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT
> TO ACCEPT THE CHANGE SAY "Y" (yes).
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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