[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
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