[Pw_forum] Problem with PAW vs. USP

[Lorenzo Paulatto]

It is really quite tricky to get the isolated atom energy right.

You may have to use nosym=.true., to specify a small smearing, to force 
different magnetizations and even to specify manually the occupations.
Even the same input can produce different result on different machine because 
of different FFTW implementations.

kind regards
-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
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