Lorenzo Paulatto wrote: > 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
Actually, U has to be inserted anyway in all cases. What is missing are the angular momentum (l=1,2,3 or 4) of the local orbitals which are used to build the local occupations needed by the LDA+U and the total (atomic) occupation of that subshell of orbitals. > 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) Anyway, this is a very good advice for anyone starting serious LDA+U calculations. GS > > best regards > > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
