[Pw_forum] hi, everybody, can anybody explain me what the problem it is here?

Lorenzo Paulatto paulatto at sissa.it
Mon Jun 15 21:20:53 CEST 2009


On Mon, June 15, 2009 20:02, 文沈 wrote:
>       pseudopotential not yet inserted

An appropriate value of U (of LDA+U) has only been inserted for an handful
of well-tested elements. If you need to study some other elemens you can
either:
1) write to this mailing list and hope someone will give you a good value
(I cannot, but someone could)
2) look in literature for previous studies of that material
3) in Matteo Cococcioni's thesis there should be a detailed explanation on
how to find a proper value for U (you can find it here:
http://www.sissa.it/cm/phd.php)

best regards


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/



More information about the Pw_forum mailing list