<div>Dear GS, </div>
<div> thanks for the suggestion.</div>
<div> </div>
<div>cheers<br>artee<br></div>
<div class="gmail_quote">On Mon, Mar 16, 2009 at 1:34 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div class="im"><br><br>artee sharma wrote:<br>> Dear all,<br>> I have an input like shown below:<br></div>...<br>
<div class="im"><br>> /<br>> ATOMIC_SPECIES<br>> Pt 195.09 Ptrel.RRKJ3.UPF<br>> Ce 140.116 Ce_lda_sc.UPF<br>> O 16.00 O.pz-rrkjus.UPF<br><br></div>This problem was already discussed in a very old post, please see<br>
<a href="http://www.democritos.it/pipermail/pw_forum/2005-January/001940.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2005-January/001940.html</a><br>things haven't change much since that time (for this specific issue).<br>
<div class="im"><br>><br>><br>> But its showing error which says "*US j -average not yet implemented*".<br>> What does it mean?? does it has something to do with the pseudo file of<br>> Pt (Ptrel.RRKJ3.UPF)??<br>
<br></div>It has, since this pseudopotential has been generated in order to include spin orbit<br>coupling effects (irel=2 in ld1.x input), and it is usually refered as a<br>'fully-relativistic' (FR-PP).<br>If you want to include spin-orbit effects in your calculations (through PPs) you must specify<br>
noncolin= .TRUE.<br>lspinorb= .TRUE.<br>in the system namelist.<br>You should also use FR-PP for the other elements (or at least for the heavy ions).<br>If you're not interested in SO-coupling, you can use scalar-relativistic PP (irel=1) for<br>
Pt, which include part of the relativistic effects (but not spin-orbit splittings).<br><br>Regards<br><br>GS<br>
<div class="im"><br>><br>><br>> thanks in advance<br>> A K S<br>><br>><br></div>> ------------------------------------------------------------------------<br>
<div class="im">><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></div>--<br><br><br>o ------------------------------------------------ o<br><font color="#888888">| Gabriele Sclauzero, PhD Student |<br>| c/o: SISSA & CNR-INFM Democritos, |<br>| via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>| phone: +39 040 3787 511 |<br>| skype: gurlonotturno |<br>o ------------------------------------------------ o<br>
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