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Hi,

I've been running some bulk calculations on U phases (fcc, bcc, alpha). It seems that the default ENAUG and ENCUT for the U_s POTPAW (using U_s these are ~440 and ~200 eV respectively) are much too low. To converge to within ~1meV at least 1100 eV is needed for ENCUT, and I have only just started playing with ENAUG. Is anything known about this problem? Or am I missing something?

Gratefully,

C.Taylor

Actually it converges at 1100 eV only for fcc and only using Vasp 4.4.5. With Vasp 4.6.28 a much higher ENCUT is needed? Why this difference between versions, when all the parameters in INCAR, etc are the same?

Chris