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I think k point weight affects the DOS result.<br><font style="font-size: 12pt;" size="3"><font color="#4f81bd"><font face="Franklin Gothic Medium"></font></font></font><font style="" face="Comic Sans MS">regards,<br><br>franklin<br><br></font><br><br><br><div><div id="SkyDrivePlaceholder"></div>> Date: Fri, 27 Jul 2012 09:39:54 +0100<br>> From: d.tiana@bath.ac.uk<br>> To: pw_forum@pwscf.org<br>> Subject: Re: [Pw_forum] k points weights<br>> <br>> As remembered in many QE tutorials, weights are meaningless in NSCF <br>> calculations such as band ones.<br>> <br>> by the way when required (for instance during optimisation) weights <br>> are simply related to the multiplicity of the points and can be <br>> obtained looking International Cryst tables or Bilbao Cryst server.<br>> <br>> Regards<br>> Davide<br>> <br>> ><br>> > Message: 1<br>> > Date: Thu, 26 Jul 2012 19:10:07 +0800 (SGT)<br>> > From: Sohail Ahmad <sohailphysics@yahoo.co.in><br>> > Subject: [Pw_forum] k points weights<br>> > To: Plane Wave <pw_forum@pwscf.org><br>> > Message-ID:<br>> > <1343301007.14468.YahooMailClassic@web190902.mail.sg3.yahoo.com><br>> > Content-Type: text/plain; charset="iso-8859-1"<br>> ><br>> > Dear Pw users<br>> ><br>> > In example 01 of version QE-4.2.3<br>> > In band.in file k points are given as<br>> > ?K_POINTS<br>> > ?28<br>> > ?? 0.0 0.0 0.0 1.0<br>> > ?? 0.0 0.0 0.1 1.0<br>> > ?? 0.0 0.0 0.2 1.0<br>> ><br>> > while<br>> > in lab exercise2<br>> > day1 (given by Prof Shobhana Narasimhan on july 20, 2009) tutorial held<br>> > in Santa Barbara<br>> > http://media.quantum-espresso.org/santa_barbara_2009_07/<br>> > 36<br>> > ?? 0.5 0.5 0.5? 1<br>> > ?? 0.4 0.4 0.4? 2<br>> > ?? 0.3 0.3 0.3? 3<br>> > ?? 0.2 0.2 0.2? 4<br>> > ?? 0.1 0.1 0.1? 5<br>> ><br>> > Now my question is whether i should write weights or the simply serial no.<br>> > in band.in file<br>> > i believe it should be its weitghs then the question is how to claculate<br>> ><br>> > Sohail Ahmad<br>> > King Khalid University<br>> > Saudi Arbia<br>> <br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://www.democritos.it/mailman/listinfo/pw_forum<br></div> </div></body>
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