Dear Dr. Tran,
I have adapted natorb, iatom, etc. to all of my calculations as already given in my previous e-mail as an example. Since I tried to look the difference of energies between small U and large U, the U values varied from 0.07 to 0.29 eV. All my best, Jihoon Park On Thu, Nov 26, 2015 at 10:53 AM, <[email protected]> wrote: > Did you adapt natorb, iatom, etc. to your particular case? > Also, 0.07 Ry is a very small U which is one order of > magnitude smaller than usual values. > > F. Tran > > > On Thu, 26 Nov 2015, Jihoon Park wrote: > > 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 >> <[email protected]> wrote: >> Yes, I used it. >> >> On Wed, Nov 25, 2015 at 1:15 PM, <[email protected]> >> 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 >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> >> >> >> >> > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > >
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