[Wien] Reg:LDA+U
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 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 it necessary that each time we have to do the spin-polarization calculation before LDA+U ? OR Can we do the LDA+U calculation, after the run_lapw ? -- Swetarekha Ram, Research Scholar, ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] Reg:LDA+U
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 it necessary that each time we have to do the spin-polarization calculation before LDA+U ? OR Can we do the LDA+U calculation, after the run_lapw ? -- Swetarekha Ram, Research Scholar, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130310/85598641/attachment.htm
[Wien] Reg:LDA+U
No, you can not use run_lapw before LDA+U. runsp_lapw needs case.clmup/dn, which are not generated by run_lapw. In general, it's not a good idea to do spin-polarized and non-spin-polarized calculations in the same directory. Also, LDA+U is implemented only with runsp_lapw. F. Tran -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:LDA+U 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 it necessary that each time we have to do the spin-polarization calculation before LDA+U ? OR Can we do the LDA+U calculation, after the run_lapw ? -- Swetarekha Ram, Research Scholar, ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130310/af0f5094/attachment.htm
