[SIESTA-L] problem with vibrational frequencies

Has anyone had experience using SIESTA to calculate degenerate frequencies? Even if I force exact symmetry in the unit cell, I get very non-degenerate frequencies when they should be identical. Could I be doing something wrong or is this a numerical limitation with SIESTA? Thanks, Ben

[SIESTA-L] Tips for symmetry?

Hi all, Does anyone have any tips for getting better symmetry for geometry optimizations/relaxations (MD.typeofrun CG). Right now my relaxations are symmetric only to the second or third decimal place, but I would like much better symmetry (like to the 6th decimal place). I have tried making the

[SIESTA-L] degeneracy in SIESTA vs. CRYSTAL06

I've been using SIESTA (with VIBRA) lately to calculate the vibrational frequencies of brucite (Mg(OH)2) at the gamma point. When I compare the results with some I have using CRYSTAL06, not only are some of the frequencies very different, but there is no degeneracy in the SIESTA calculations (see