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
Uranium POTPAW
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cdt9f
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Uranium POTPAW
Last edited by cdt9f on Tue Sep 19, 2006 6:43 pm, edited 1 time in total.
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cdt9f
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Uranium POTPAW
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
Chris
Last edited by cdt9f on Fri Sep 22, 2006 1:46 pm, edited 1 time in total.