On Mon, June 15, 2009 20:02, $BJ8D@(B 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/
