[Wien] Question about mini_lapw

Zsolt Rak rak at pa.msu.edu
Thu Nov 8 18:01:17 CET 2007


Dear all,

I'm doing a defect calculations using the supercell method and I want to 
relax the positions of the atoms near the defect. My case.inM file is te 
following:

PORT 2.0 0.35      # PORT/NEWT;  tolf, Initial Trust Radius
0.0 0.0 0.0 1.0   #Atom  1 Generated by pairhess
0.0 0.0 0.0 1.0   #Atom  2 Generated by pairhess
0.0 0.0 0.0 1.0   #Atom  3 Generated by pairhess
0.0 0.0 0.0 1.0   #Atom  4 Generated by pairhess
1.0 1.0 1.0 1.0   #Atom  5 Generated by pairhess
0.0 0.0 0.0 1.0   #Atom  6 Generated by pairhess
0.0 0.0 0.0 1.0   #Atom  7 Generated by pairhess
0.0 0.0 0.0 1.0   #Atom  8 Generated by pairhess
1.0 1.0 1.0 1.0   #Atom  9 Generated by pairhess

 After running min -NI -j 'run -I -ex -fc 1',  I observed that all  
atoms were moved from their original positions, even though I only 
wanted to relax atoms 5 and 9.  How can I keep the positions fixed for 
some atoms, while relaxing others?

Thank you,
Zsolt


More information about the Wien mailing list