[Wien] How to use LDA+U?

[zhylimin at sohu.com]

Dear Wien users & developers, <p>I have recently done some calcuations on AlN doped with Er. LDA+U method <p><p>is used to treate Er 4f electrons. Here are my operations step by step: <p><p>1. A directory named AlN is created; <p><p>2. input-files such as AlN.struct, AlN.inst, AlN.indm and AlN.inorb is created. <p><p>3. init_lapw (GGA, no add-inversion and spin-polarized are selected in this step); <p><p>4. [hust at icesword AlN]$ runsp_lapw -orb <p>LAPW0 END <p>LAPW1 END <p>LAPW1 END <p>LAPW2 END <p>LAPW2 END <p><p>after LAPW2, SCF terminated without LAPWDM and LCORE...etc steps. I do know if my operations <p><p><p>is correct. Could you tell me the detail steps on how to us LDA+U method? <p><p><p>Thank you for your helpl <p><p><p>Regards, <p><p><p>Zhang <p><p>Appendix:some input-files:<p>AlN.indm:<p>------------------------------------------<p>-9.                Emin cutoff energy<p> 1              number of atoms for which density matrix is calculated<p> 2  1  3      index of!
  1st atom, number of L's, L1<p> 0 0           r-index, (l,s)index  <p>-----------------------------------------<p><p>AlN.inorb:<p>-----------------------------------------<p>  1  1  0                nmod, natorb, ipr<p>BROYD  0.3               BROYD/PRATT, mixing<p>  2 1 3               iatom nlorb, lorb<p>  1                 nsic 0..AFM, 1..SIC, 2..HFM<p>   2.59 0.7        U J (Ry)<p>---------------------------------------<p><p><p>一步登天就是这么简单！ <p><p><p><p><p> 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060601/9caf6987/attachment.html