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 <[email protected]> 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). > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- 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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