subject:"\[Wien\] LDA\+U approach"

Re: [Wien] LDA+U approach

2017-06-10 Thread tran

com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] LDA+U approach Dear Peter Blaha, In WIEN2k manual it is mentioned that LDA+U(SIC) method uses Anisimov approach (PRB 48,

[Wien] LDA+U approach

2017-06-09 Thread Bramhachari Khamari

Dear Peter Blaha, In WIEN2k manual it is mentioned that LDA+U(SIC) method uses Anisimov approach (PRB *48*, 16929 (1993)). But, in SRC_orb folder, there are different versions of vldau.f files. Does WIEN2k14.2 use Dudarev LDA+U approach (PRB *57*,1505 (1998)) in stead of