Re: [Pw_forum] Proper application of LDA+U only on specific orbital of a particular atom

2015-07-26 Thread Tiana Davide
An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150725/af53b2ea/attachment-0001.html -- Message: 4 Date: Sun, 26 Jul 2015 02:31:20 +0900 From: YousafMasood Subject: [Pw_forum] Proper application of LDA+U only on specific

[Pw_forum] Proper application of LDA+U only on specific orbital of a particular atom

2015-07-25 Thread YousafMasood
Dear Members, Would be thankful if somebody can have a look on the problem. I want to apply U = 2 eV only on p-orbital of a particular atom. Kindly have a look whether I have incorporated my need in the input file as below or suggest correction.        lda_plus_u = .true.    Hubbard_U(2) = 2.