<div>Dear Dr.Blaha</div>
<div> </div>
<div> Thanks for reply. it was very useful.</div>
<div> </div>
<div>Best Regard, <br><br> </div>
<div><span class="gmail_quote">On 11/7/05, <b class="gmail_sendername">Peter Blaha</b> <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">When you have equivalent positions, the program takes care of this<br>automatically and you don't specify the U four times for position one!
<br>Just give U for each non-equivalent atom<br>A single line<br>1 1 3 iatom nlorb, lorb<br>does this for all 4 equivalent atoms.<br><br>Regards<br><br>> > I want to run LDA+U for Gd2Al .* *<br>> > **<br>> > In structure of Gd2Al we have three original atoms and we must use add
<br>> > position for all of atoms because we have 12 atoms in unit cell , then<br>> > atomic index for 4 atoms is similar so, i think ,we front this error on<br>> > case.outputorbup :<br>> > *Conflict in atom orb. number: lorb 3 ne ll 0*
<br>> > the structure file is similar to this :<br>> ><br>> > *ATOM -1: X=0.17000000 Y=0.25000000 Z=0.07000000<br>> > MULT= 4 ISPLIT= 8<br>> > -1: X=0.33000000 Y=0.75000000 Z=0.57000000<br>> > -1: X=
0.83000000 Y=0.75000000 Z=0.93000000<br>> > -1: X=0.67000000 Y=0.25000000 Z=0.43000000<br>> > & ...*<br>> ><br>> > **<br>> ><br>> > i exam two way of writting for case.inorb & case.indm
:<br>> ><br>> > one of them is :<br>> ><br>> > * **1 8 0 nmod, natorb, ipr<br>> > PRATT 1.0 BROYD/PRATT, mixing<br>> > 1 1 3 iatom nlorb, lorb<br>> > 1 1 3 iatom nlorb, lorb<br>
> > 1 1 3 iatom nlorb, lorb<br>> > 1 1 3 iatom nlorb, lorb<br>> > 2 1 3 iatom nlorb, lorb<br>> > 2 1 3 iatom nlorb, lorb<br>> > 2 1 3 iatom nlorb, lorb<br>> > 2 1 3 iatom nlorb, lorb<br>
> > 1 nsic 0..AFM, 1..SIC, 2..HFM<br>> > 0.22 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br>> > 0.22 0.00 U J<br>> > 0.22 0.00 U J<br>> > 0.22 0.00 U J<br>> > 0.22 0.00
U J<br>> > 0.22 0.00 U J<br>> > 0.22 0.00 U J<br>> > 0.22 0.00 U J*<br>> ><br>> > **<br>> > and another is:<br>> ><br>> > * **1 8 0 nmod, natorb, ipr<br>> > PRATT 1.0
BROYD/PRATT, mixing<br>> > 1 1 3 iatom nlorb, lorb<br>> > 2 1 3 iatom nlorb, lorb<br>> > 3 1 3 iatom nlorb, lorb<br>> > 4 1 3 iatom nlorb, lorb<br>> > 5 1 3 iatom nlorb, lorb<br>> > 6 1 3 iatom nlorb, lorb
<br>> > 7 1 3 iatom nlorb, lorb<br>> > 8 1 3 iatom nlorb, lorb<br>> > 1 nsic 0..AFM, 1..SIC, 2..HFM<br>> > 0.22 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br>> > 0.22 0.00 U J
<br>> > 0.22 0.00 U J<br>> > 0.22 0.00 U J<br>> > 0.22 0.00 U J<br>> > 0.22 0.00 U J<br>> > 0.22 0.00 U J<br>> > 0.22 0.00 U J*<br>> > Note that i only used LDA+U for Gd and we have two kind of Gd in structure
<br>> > so we must use LDA+U for 8 atoms .<br>> ><br>> > if you need more information you can see attach .<br>> ><br>> > Please help me!<br>> ><br>> > Best Regard,<br>> ><br>
> > osaty<br>> ><br>> ><br>><br><br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
<br>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/
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