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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