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<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">I</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">’</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">m just beginning to le</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">arn how to construct PPs with the ld1.x tool, Opium and fhi.</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> I understand PP theory, but their construction,</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">as</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> many point out, is more art</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> than science</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">I can see one can spend an enormous amount of time acquiring the appropriate skill.</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">I have the following questions re ld1.x:</FONT></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">1) </FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">Wha</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">t is the purpose of</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">the</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">“</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">negative</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> ocs(nl)</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">settings</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">one sees</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">frequently</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> in the</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">input files in /atomic_doc/pseudo_library</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">?</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> (not covered that I can see in INPUT_LD1)</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> It</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">doesn’t</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> seem to make physical sense.</FONT></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">2) </FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">Why doesn</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">’</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">t this library contain some transition metal examples?</FONT></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">3) </FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">I</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">’</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">ve observed ld1.x from</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> O-sesame (CVS)</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> performs much better t</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">he</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> executable</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> in the present distribution</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri"></FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">espresso-3.2.3,</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">which</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"></FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">yields</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> a number of formatting errors.</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">4) </FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">It</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">’</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">s stated that ld1.x output can be plotted with Grace</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">, but I see no options</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> to pro</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">duce or launch .agr files such as exists in Opium.</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> I guess it has to be done</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">“</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">by hand.</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">”</FONT></SPAN><SPAN LANG="en-us"></SPAN></P>
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<P DIR=LTR><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">-Paul</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"></FONT></SPAN><SPAN LANG="en-us"> </SPAN></P>
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<P DIR=LTR><SPAN LANG="en-us"><B><I></I></B></SPAN><SPAN LANG="en-us"><B><I></I></B></SPAN><SPAN LANG="en-us"><B><I></I></B></SPAN><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><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><SPAN LANG="en-us"><B></B></SPAN><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><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><SPAN LANG="en-us"><B></B></SPAN><B><SPAN LANG="en-us"><FONT SIZE=2 FACE="Arial">Visiting Scholar, Applied Physics, Stanford University</FONT></SPAN></B><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><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><SPAN LANG="en-us"><B></B></SPAN><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><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><SPAN LANG="en-us"><B></B></SPAN><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><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
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