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<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">To All:</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">Recently, like today, I tried constructing a new P</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">P</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> for Fe, fav</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">ored toward 2+. </FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">Problems. </FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">Reasons follow at the end of this note.</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> Refer to</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri"><A HREF="http://www.democritos.it:8888/O-sesame/rlog?f=O-sesame/atomic/ld1_readin.f90">http://www.democritos.it:8888/O-sesame/rlog?f=O-sesame/atomic/ld1_readin.f90</A></FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">.</FONT></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">The input script to ld1.x is below:</FONT></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">&input</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> title='Fe 3d6_4s2',</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> zed=26.0,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> rel=1,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> config='[Ar] 3d6.0 4s2.0',</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> iswitch=3,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> dft='LDA',</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> /</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> &inputp</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> lloc=0,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> pseudotype=3,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> file_pseudopw='Fe.pz-3d6_4s2-rrkjus.UPF',</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> author='PMG',</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> /</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">2</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">3D 3 2 6.00 0.00 1.60 2.20</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">4S 1 0 2.00 0.00 2.00 2.20 </FONT></SPAN><SPAN LANG="en-us"> </SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">And on invoking ld1.x, I get the complaint</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> in the subject line. My reading of the O-Sesame log is that this message is</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">more of a complaint, than an showstopper. Using t</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">he</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">“</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">new</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">”</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> PP did not seem to give an</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">y problem, outside an overall</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> absolute value of</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> ground state energy, on various post-processing</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">measurements, such as those produced by dos.x.</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> BTW, I don</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">’</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">t get this agony for a similar PP input for 3d9_4s2.</FONT></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">Why did I bother doing this</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">exercise</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">? Simply because dos.x apparently</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">arranges the notation for the projected pdos output</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> according to the sequence</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">of states listed in the PP. For Cu, it is</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">3d-4s</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">, whereas f</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">or Ni, Co, Fe, and Mn, it is the reverse</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">.</FONT></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">Sigh, -Paul</FONT></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><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>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> </FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> </FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"></SPAN></P>
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