[Pw_forum] Not converging scf calculation

[Lorenzo Paulatto]

On 04/28/2013 11:18 AM, 李晓川 wrote:
> your ecut may be too large!and your atomic position may be in wrong array.

Yes, this is an important point: a pseudopotential can emulate the 
actual chemical specie only in a finite range of conditions, i.e. the so 
called transferability. At sufficiently high energy every 
pseudopotential fails.

bests


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
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