[Wien] constrain some atoms to minimize the forces

Saleem Ayaz saleemayaz_hu at yahoo.com
Thu Jul 14 13:21:41 CEST 2016


Dear usersI want to minimize the forces for Pt111 surface. I want to restrict the structure by minimizing the forces for first two layers and keeping the other layers bulk-like. Please some one can help me how to change case.inM file. Should I make some numbers equal to zero?Looking forward
regardsSaleem
PORT 2.00 0.35      # PORT/NEWT;  tolf, Initial Trust Radius1.0 1.0 1.0 1.0   #Atom    1 Generated by pairhess1.0 1.0 1.0 1.0   #Atom    2 Generated by pairhess1.0 1.0 1.0 1.0   #Atom    3 Generated by pairhess1.0 1.0 1.0 1.0   #Atom    4 Generated by pairhess1.0 1.0 1.0 1.0   #Atom    5 Generated by pairhess1.0 1.0 1.0 1.0   #Atom    6 Generated by pairhess1.0 1.0 1.0 1.0   #Atom    7 Generated by pairhess1.0 1.0 1.0 1.0   #Atom    8 Generated by pairhess1.0 1.0 1.0 1.0   #Atom    9 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   10 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   11 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   12 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   13 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   14 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   15 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   16 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   17 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   18 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   19 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   20 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   21 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   22 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   23 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   24 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   25 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   26 Generated by pairhess1.0 1.0 1.0 1.0   #Atom   27 Generated by pairhess
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