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<TITLE>Atom 01 not found</TITLE>
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<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">On running pp.x</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> with the namelist below trying to get a</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">“</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">cube gauss file</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</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> get the</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">error</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"> listed below. No</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri"></FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">problem with other</FONT></SPAN><SPAN LANG="en-us"> <FONT FACE="Calibri">“</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">output</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">_format</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">”</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">s like 3 and/or 5.</FONT></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">P</FONT></SPAN><SPAN LANG="en-us"><FONT FACE="Calibri">rogram POST-PROC v.4.0 starts ....</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> Today is 14Feb2009 at 21:27:11</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> Calling punch_plot, plot_num = 0</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> Writing data to file af-CuO.rho_cube_2.rho</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> Reading data from file af-CuO.rho_cube_2.rho</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> Writing data to be plotted to file af-CuO.rho_cube_2.dat</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri">Atom O1 not found</FONT></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><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">&inputpp</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> prefix = 'af-CuO',</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> outdir = '/home/pmpgrant/Research_Projects/DFT_Calculations/af_RS_CuO/CuO',</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> filplot = 'af-CuO.rho_cube_2.rho',</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> plot_num = 0,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> spin_component = 2,</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"> &plot</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> nfile = 1,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> filepp(1) = 'af-CuO.rho_cube_2.rho',</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> weight(1) = 1.0,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> iflag = 3,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> output_format = 6,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Calibri"> fileout = 'af-CuO.rho_cube_2.dat',</FONT></SPAN></P>
<P DIR=LTR><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"><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>
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