[Wien] Error in MoS2 doped with Ti

[delamora]

Lawrence Marks,
With "sgroup" the impurity was at the corner "0,0,0"
With your instructions;
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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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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

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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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