[Wien] A question on Surface(111) and change in struct file
Mohamad Monazam
monazam at yahoo.com
Tue May 18 16:58:44 CEST 2010
Dear Wien2k Users
I am using last version of wien2k and I to study the (111) surface of Cu and Ni. I make a structure file using octave, with 21 layers of atoms and 20 layers of vacuum. My question is: Do I need to make changes to this case.struct for init_lapw like we do for supercells by renaming, deleting, ... ? or adding vaccume is enough for changing the symmetry.
best regards,
Monazam
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