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/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
