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<TITLE>k-point grids...and all that</TITLE>
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<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">This post is mainly a question regarding available resources</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> in</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">“</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">o-sesame</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> CVS or espresso-4.0</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">”</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> enabling calculation of</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">“</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">k-</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">point,</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">”</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> or</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">“</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">k-space</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">”</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"></FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">volumetric</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">grids within the first Brillouin Z</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">one of a given real space</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> structure for use in the computation of various</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"></FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">“</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">post-processing</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">”</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> applications in the PWscf package</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> (including pwtools</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">, e.g., Fermi surface and optical pro</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">perties).</FONT></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">The ability to compute weighted 1</FONT></SPAN><SPAN LANG="en-us"><SUP><FONT FACE="Calibri">st</FONT></SUP></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> BZ grids according to the Monk</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">h</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">orst-Pa</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">ck scheme is included somewhere within</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">espresso-4.0, but exactly where is unclear (k-points.f90? No). </FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">(Sure, I can fake it with a</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">n appropriate *.</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">i</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">n input to pw.x</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">) </FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">The nearest I find is</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">Eyvaz</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">Isaev</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">’</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">s kvect_FS.f</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> which</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">(seems to) compute a volumetric grid</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">(unweigted)</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">for subsequent Fermi surface determination</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">(Is the output symmetrized? I.e., does the code at least account for inve</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">rsion symmetry?)</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">Now, how do I compute the</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">“</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">grid</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">”</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> to input to a tool such as epsilon.x, e.g., li</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">ke grid.data for the example of aluminum? </FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">And what about the</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">“</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">60-point</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">”</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> grid for Ni in Example 08?</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> With or without MP weighting.</FONT></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">Finally, is there a visualization tool to display the k-point distribution w</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">ithin the 1st BZ? XcrysDen?</FONT></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><B><I></I></B></SPAN><SPAN LANG="en-us"><B><I></I></B></SPAN><B><I><SPAN LANG="en-us"></SPAN></I></B><B><I><SPAN LANG="en-us"><FONT SIZE=4 FACE="Comic Sans MS">Paul M. Grant, PhD</FONT></SPAN></I></B><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><B></B></SPAN><SPAN LANG="en-us"><B></B></SPAN><B><SPAN LANG="en-us"></SPAN></B><B><SPAN LANG="en-us"><FONT SIZE=2 FACE="Arial">Principal, W2AGZ Technologies</FONT></SPAN></B><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><B></B></SPAN><SPAN LANG="en-us"><B></B></SPAN><B><SPAN LANG="en-us"></SPAN></B><B><SPAN LANG="en-us"><FONT SIZE=2 FACE="Arial">Visiting Scholar, Applied Physics, Stanford (2005-2008)</FONT></SPAN></B><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><B></B></SPAN><SPAN LANG="en-us"><B></B></SPAN><B><SPAN LANG="en-us"></SPAN></B><B><SPAN LANG="en-us"><FONT SIZE=2 FACE="Arial">EPRI Science Fellow (Retired)</FONT></SPAN></B><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><B></B></SPAN><SPAN LANG="en-us"><B></B></SPAN><B><SPAN LANG="en-us"></SPAN></B><B><SPAN LANG="en-us"><FONT SIZE=2 FACE="Arial">IBM Research Staff Member Emeritus</FONT></SPAN></B><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"></SPAN><A HREF="mailto:w2agz@pacbell.net"><SPAN LANG="en-us"><B></B></SPAN><SPAN LANG="en-us"><B></B></SPAN><B><SPAN LANG="en-us"></SPAN></B><B><SPAN LANG="en-us"><FONT SIZE=2 FACE="Arial">w2agz@pacbell.net</FONT></SPAN></B><SPAN LANG="en-us"></SPAN></A><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"></SPAN><A HREF="http://www.w2agz.com/"><SPAN LANG="en-us"><B></B></SPAN><SPAN LANG="en-us"><B></B></SPAN><B><SPAN LANG="en-us"></SPAN></B><B><SPAN LANG="en-us"><FONT SIZE=2 FACE="Arial">http://www.w2agz.com</FONT></SPAN></B><SPAN LANG="en-us"></SPAN></A><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
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