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Hi,<BR>
<BR>
Thanks to Stefano and Eyvaz for clarifying the status of the code! <BR>
<BR>
God Jul!<BR>
Adam<BR><BR>> Date: Fri, 19 Dec 2008 15:47:12 +0100<BR>> From: degironc@sissa.it<BR>> To: pw_forum@pwscf.org<BR>> Subject: Re: [Pw_forum] Effective Charges and US-PP<BR>> <BR>> Dear Adam Jacobsson,<BR>> in fact, effectve charges with USPP are implemented in the QE.<BR>> stefano de Gironcoli<BR>> <BR>> Adam Jacobsson wrote:<BR>> > Hi everyone!<BR>> ><BR>> > I'm doing some phonon calculations with espresso right now. The <BR>> > available pseudo potentials for the atoms in the material I'm <BR>> > interested in are of the US kind so I was thinking about how to get <BR>> > the correct LO/TO splitting. As a test I run a calculation with <BR>> > .epsil. true for BaTiO3 using US PP and got a quite good agreement for <BR>> > the effective charges with the litterature (Zhong, King-Smith and <BR>> > Vanderbilt 1993) .<BR>> ><BR>> > Is that a coincidence given the information from <BR>> > http://www.pwscf.org/pseudo.html?<BR>> ><BR>> > Best,<BR>> > Adam Jacobsson,<BR>> > Diploma student<BR>> > The theoretical magnetism group<BR>> > Uppsala University<BR>> ><BR>> ><BR>> ><BR>> > ------------------------------------------------------------------------<BR>> > Beställ bläck före 19 för leverans nästa vardag inkClub <BR>> > <http://www.inkclub.com/msn8><BR>> > ------------------------------------------------------------------------<BR>> ><BR>> > _______________________________________________<BR>> > Pw_forum mailing list<BR>> > Pw_forum@pwscf.org<BR>> > http://www.democritos.it/mailman/listinfo/pw_forum<BR>> > <BR>> <BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR><BR><br /><hr />Beställ bläck före 19 för leverans nästa vardag <a href='http://www.inkclub.com/msn8' target='_new'>inkClub</a></body>
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