On Wednesday 06 September 2006 21:12, Hong, SamPyo wrote: > As I looked into the code, I found that that can be done very easily. > [...] > nat_todo=2, <== Here we specify number of atoms to be displaced. > / > 0.0 0.0 0.0 > 31 32 <== Here we specify atom index in our supercell. > > That's it. Later I found that INPUT_PH has a mention regarding this.
in this way you just calculate and diagonalize the 6 x 6 submatrix of the dynamical matrix. In principle it should be possible to reconstruct an approximate dynamical matrix from the above calculation and the dynamical matrix of the surface without NO. I don't know how useful this would be, though. > I wish that this procedure could be explained very clearly in the manual > in coming version. it is not clearly explained right now because it is a seldom-used feature (and one that should be carefully used). If you have any specific suggestions to improve the manual, feel free to suggest them Paolo -- Paolo Giannozzi Phone: +39/050-509876 DEMOCRITOS and SNS Fax: +39/050-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
