[Wien] Reg:LDA+U

2013-03-10 Thread Swetarekha Ram
Dear Users, I am doing LDA+U calculation. I have done the spin-polarization calculation, by using the command runsp_lapw. After that I have edited the file case.indm and case.inorb for the LDA+U calculation. And by using the runsp_lapw -orb, I got the result fine. But I have a doubt that, is

[Wien] Reg:LDA+U

2013-03-10 Thread f.t...@pci.uzh.ch
-wien-bounces at zeus.theochem.tuwien.ac.at wrote: - To: wien at zeus.theochem.tuwien.ac.at, wien-owner at zeus.theochem.tuwien.ac.at From: Swetarekha Ram Sent by: wien-bounces at zeus.theochem.tuwien.ac.at List-Post: wien@zeus.theochem.tuwien.ac.at Date: 03/10/2013 06:30AM Subject: [Wien] Reg:

[Wien] Reg:LDA+U

2013-03-11 Thread Peter Blaha
If you want a non-magnetic solution with LDA+U you still need a spin-polarized setup, but then can use runsp_c_lapw -orb to constrain the spin to zero. Am 10.03.2013 06:29, schrieb Swetarekha Ram: > Dear Users, > > I am doing LDA+U calculation. > I have done the spin-polarization calculat