[SIESTA-L] Crystalline phonon Calculations

Dear Users, Can someone kindly explain the physical reason why in phonon calculations for crystals only a single atom is displaced and only the displacement along a single coordinate direction is considered (e.g. +x and -x only)? Thank you.

Re: [SIESTA-L] A draft of small personal tutorial

Hello,   Thanks for your article. It is very informative but could you give some additional information on how to choose the k-point mesh? --- On Wed, 6/3/09, apost...@uni-osnabrueck.de apost...@uni-osnabrueck.de wrote: From: apost...@uni-osnabrueck.de apost...@uni-osnabrueck.de Subject:

[SIESTA-L] Numerical radial shape

Dear users,   After reading the siesta papers, I clearly understand the concept of atomic-like orbitals (radial function times spherical harmonics). However, I don't quite understand the phrase the radial shape of every orbital is numerical. Can someone kindly give me a simple explanation?  

[SIESTA-L] PDOS error

Dear users, After compiling the pdos code in the Util/pdosxml directory, I tested it on h2o_dos.PDOS input file but I keep getting the folowing message:   Found nspin element data array full   and the ouput file is empty. I increased to NMAX in m_pdos.f90 from 4000 to 40 but I still get the

[SIESTA-L] Band structure

Dear all, (1) I wish to know how the symbols \Gamma, \Delta etc. are shown the band structure plots. (2) Secondly I want to know how to plot the Local DOS from label.PDOS. Is there a post-processing utility or I have to figure it out by myself? Thank you

Re: [SIESTA-L] Nose MD

Hello, thank you for reply. Attached is the file nose.tar.gz containing the input files (md.fdf C.psf Si.psf) and the output file (md.out). The input is a 1000 atom SiC crystal that I want to melt. TEMP = 500, 700 K works but if I go above 1000 K the simulation hangs at MD