Dear Prof. Blaha, I am,trying to reproduce the results of the following paper; https://aip.scitation.org/doi/abs/10.1063/1.4948434
However, the problem is solved by following your advice on a similar kind of problem as asked by me in the mailing list. I have copied case.dmatup to case.dmatdn and run runsp_lapw.....& it is converging now. with regards, On Thu, 4 Jun 2020 at 23:14, shamik chakrabarti <shamik15041...@gmail.com> wrote: > Dear Prof. Blaha, > > I am trying to reproduce the results from the > attached paper. > > with regards, > > On Thu, 4 Jun 2020 at 22:58, Peter Blaha <pbl...@theochem.tuwien.ac.at> > wrote: > >> It is completely unphysically to do LDA+U for a Sn-s orbital. >> >> Wien2k does not support this. >> >> Am 04.06.2020 um 18:17 schrieb shamik chakrabarti: >> > Dear Wien2k users, >> > >> > I am trying to add a U = 1.75 eV = >> > 0.1287 Ry to the s orbital of Sn atom. I have modified case.inorb as >> below; >> > >> > >> > 1 1 0 nmod, natorb, ipr >> > PRATT 1.0 BROYD/PRATT, mixing >> > 1 1 0 iatom nlorb, lorb >> > 1 nsic 0..AFM, 1..SIC, 2..HFM >> > >> > 0.1287 0.00 U J (Ry) Note: we recommend to use U_eff = U-J >> > and J=0 >> > >> > *Is the modification is correct?* >> > >> > However, *I am not getting orb -up/dn during SCF cycle*.The iterations >> > are moving as below; >> > >> > cycle 2 (Thu Jun 4 20:51:18 IST 2020) (39/98 to go) >> > >> > > lapw0 (20:51:18) 8.5u 0.1s 0:06.65 131.2% 0+0k 0+608io 0pf+0w >> > > lapw1 -up -orb (20:51:25) 50.8u 23.7s 0:27.58 270.6% 0+0k >> > 0+31760io 0pf+0w >> > > lapw1 -dn -orb (20:51:53) 46.3u 20.6s 0:25.11 266.8% 0+0k >> > 0+29896io 0pf+0w >> > > lapw2 -up -orb (20:52:18) 10.4u 6.1s 0:12.68 130.9% 0+0k >> > 0+1616io 0pf+0w >> > > lapw2 -dn -orb (20:52:31) 9.7u 5.3s 0:11.26 134.5% 0+0k >> > 0+1528io 0pf+0w >> > > lcore -up (20:52:42) 0.0u 0.0s 0:00.02 50.0% 0+0k 0+240io 0pf+0w >> > > lcore -dn (20:52:43) 0.0u 0.0s 0:00.02 50.0% 0+0k 0+240io 0pf+0w >> > > mixer -orb (20:52:43) 0.0u 0.0s 0:00.12 108.3% 0+0k 0+1408io >> 0pf+0w >> > :ENERGY convergence: 0 0.0001 0 >> > :CHARGE convergence: 0 0.0000 0 >> > >> > Looking forward to listen from you. >> > >> > with regards, >> > -- >> > Dr. Shamik Chakrabarti >> > Research Fellow >> > Department of Physics >> > Indian Institute of Technology Patna >> > Bihta-801103 >> > Patna >> > Bihar, India >> > >> > _______________________________________________ >> > 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 >> > >> >> -- >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at >> WWW: >> >> http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- >> >> _______________________________________________ >> 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 >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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