[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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