Re: [SIESTA-L] problem with vibrational frequencies

2009-07-19 Thread apostnik
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] problem with vibrational frequencies

2009-07-15 Thread Ben Martin
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