[Wien] Convergence criteria for phonon calculations

Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Mon Jan 3 12:02:55 CET 2011


Dear Wien2k users, 

What is the usual convergence criteria accepted in phonon calculations?
Since I have optimized the lattice parameters with energy and charge
convergence (0.00001 and 0.001 respectively), is the following ok 

Run phonon with 

Run_lapw -I -i 200 -cc 0.0001 -p 

 

Run the phonon job second time with 

Run_lapw -I -i 200 -fc 0.1 -p 

 

Is it acceptable 

I would like to know the suggestions from the experienced users of phonon
calculations 

 

Since my calculations are for a 48 atom supercell, I want to be cautious
enough. 

 

Suddhasattwa 

 

 

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