simulating vibrational spectra in the solid state, help me!

Glaucio glau... at gmail.com
Sat May 11 13:36:41 CEST 2013


I am using cp2k for simulating vibrational spectra in the solid state, but 
I'm optimizing the crystal structures. My question is about the convergence 
criteria RMS gradient. Default is 3x10-4, but I'm used 1x10-6. The problem is 
the delay in the calculation, I want to avoid the presence of imaginary 
frequencies.
Someone could indicate their experiences?
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