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<!--SOHUMAIL_HTML_HEAD_END-->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@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 calcul!
ated<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> <hr size=1><style type="text/css">
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<tr><td height=18><a href=http://goto.sohu.com/goto.php3?code=mailadt-ta1 target=_blank><font color=red>免费1G网络U盘，简简单单U来U去！</font></a>
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<tr><td height=18><a href=http://goto.sohu.com/goto.php3?code=mailadt-ta target=_blank>一步登天就是这么简单！</a>
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