[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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