<div>o ,I see ,pherhaps the choice of the crystal axis in PW is different ,so the coordination is different, what I worry is that how I can know the correct coordinations for the next structure in the further unknown work. is there is a correctle and sately way ?</div>
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<div>finally thank you for all your relpies<br></div>
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<div class="im"><br><br>Wei Zhou wrote:<br>> in fact, I just get the coordination from the web<br>> :<a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list" target="_blank">http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list</a><br>
> k-vector label Wyckoff position Parameters<br>> CDML ITA ITA<br>> GM 0,0,0 4 a m -3 m 0,0,0<br>> H 1/2,-1/2,1/2 4 b m -3 m 0,1/2,0<br>> P 1/4,1/4,1/4 8 c -4 3m 1/4,1/4,1/4<br></div>> N 0,0,1/2 24 d <a href="http://m.mm/" target="_blank">m.mm</a> <<a href="http://m.mm/" target="_blank">http://m.mm</a>> 1/4,1/4,0<br>
<div class="im">> and I turn them into Cartesian coordinates and units of 2\pi/a, then I<br><br></div>I'm sure that the points you gave in the previous email (those leading to the "wrong"<br>dispersion) are not correct in cartesian _coordinates_, maybe because the choice of the<br>
crystal axis in PW and in the database do not coincide, so that you cannot simply multiply<br>the crystal coordinates by the PW basis vectors written in cartesian coordinates.<br><br>Anyway, in the last column here above I see that you have already the correct cartesian<br>
points in \pi/a units, so why bother?<br><br><br>GS<br>
<div class="im"><br>> plot the phonon dispersion curve , the results is wrong ,it seems the<br>> coordination dos not correct,then I feel puzzled.<br>><br>><br>> > then I feel puzzled, would some one give some idea about this?<br>
> > any help will be appreciated<br>> ><br>> > --<br>> > ZhouDawei<br>> > JiLin Universiyt ,ChangChun ,China<br>> > <a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a> <mailto:<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a>><br>
</div>> <mailto:<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a> <mailto:<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a>>><br>
<div class="im">><br>> --<br>><br>><br>> o ------------------------------------------------ o<br>> | Gabriele Sclauzero, PhD Student |<br>> | c/o: SISSA & CNR-INFM Democritos, |<br>
> | via Beirut 2-4, 34014 Trieste (Italy) |<br></div>> | email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> <mailto:<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br>
<div class="im">> |<br>> | phone: +39 040 3787 511 |<br>> | skype: gurlonotturno |<br>> o ------------------------------------------------ o<br>
> _______________________________________________<br>> Pw_forum mailing list<br></div>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
<div class="im">> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br>><br>><br>><br>> --<br>> ZhouDawei<br>
> JiLin Universiyt ,ChangChun ,China<br></div>> <a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a> <mailto:<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a>><br>><br>><br>> ------------------------------------------------------------------------<br>
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<br>--<br><br><br>o ------------------------------------------------ o<br>| 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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</div></div></blockquote></div><br><br clear="all"><br>-- <br>ZhouDawei<br>JiLin Universiyt ,ChangChun ,China<br><a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a><br>