Dear users,
This is my case.inorb file. 1 2 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 1 nsic 0..AMF, 1..SIC, 2..HFM 0.07 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.07 0.00 U J If there is any problem, please give me some advice. And if my case.inorb is correct, I think the step-by-step procedure for this calculation is wrong. Please give me any possible reasons for the same calculated total energies for different U values. All my best, Jihoon Park On Thu, Nov 26, 2015 at 9:37 AM, Jihoon Park <maximumenergyprod...@gmail.com > wrote: > Yes, I used it. > > > On Wed, Nov 25, 2015 at 1:15 PM, <t...@theochem.tuwien.ac.at> wrote: > >> Did you use run calculation with the -orb flag: runsp_lapw -orb >> >> >> On Wed, 25 Nov 2015, Jihoon Park wrote: >> >> Dear users, >>> >>> I have tried to add GGA+U with different U values, but always get the >>> same total energies. >>> The steps that I did are as follows: >>> 1. Do spin-polarized calculation. >>> 2. setup spin-orbit coupling and orbital pot (DFT+U) together. >>> 3. Run >>> >>> This procedure is very simple and straightforward, but I don't know why >>> there is no difference for different U values. >>> Would you please let me know what mistakes I have been making? >>> >>> >>> All my best, >>> Jihoon Park >>> >>> >>> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > >
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