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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Dear <st1:title w:st="on"><st2:title w:st="on">Dr.</st1:title></st2:title>
<st1:Sn w:st="on"><st2:Sn w:st="on">Marks</st1:Sn></st2:Sn>, and <st2:PersonName w:st="on"><st1:title w:st="on"><st1:PersonName
w:st="on"><st2:title w:st="on">Dr.</st1:title></st2:title> <st1:Sn w:st="on"><st2:Sn
 w:st="on">Blaha</st1:Sn></st2:PersonName></st2:Sn></st1:PersonName>, <o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>I revised my test.inM file to <o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>NEW1 3.00&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; #
PORT/NEWT;&nbsp; tolf, Initial Trust Radius<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>1.0 1.0 1.0 1.0&nbsp;&nbsp; #Atom&nbsp;&nbsp;&nbsp; 1
Generated by pairhess<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>1.0 1.0 1.0 1.0&nbsp;&nbsp; #Atom&nbsp;&nbsp;&nbsp; 2
Generated by pairhess<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>1.0 1.0 1.0 1.0&nbsp;&nbsp; #Atom&nbsp;&nbsp;&nbsp; 3
Generated by pairhess<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>1.0 1.0 1.0 1.0&nbsp;&nbsp; #Atom&nbsp;&nbsp;&nbsp; 4
Generated by pairhess<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>1.0 1.0 1.0 1.0&nbsp;&nbsp; #Atom&nbsp;&nbsp;&nbsp; 5
Generated by pairhess<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>1.0 1.0 1.0 1.0&nbsp;&nbsp; #Atom&nbsp;&nbsp;&nbsp; 6
Generated by pairhess<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>I notice the same error. <o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>The outputM file shows <o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Minimization Method: NEW1<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 1&nbsp;&nbsp; 1
-0.2548D+01&nbsp;&nbsp; 3.0000 Converged<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 1&nbsp;&nbsp; 2
-0.6663D+01&nbsp;&nbsp; 3.0000 Active<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 1&nbsp;&nbsp; 3&nbsp;
0.0000D+00&nbsp;&nbsp; 3.0000 Converged<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 2&nbsp;&nbsp; 1&nbsp;
0.5081D-01&nbsp;&nbsp; 3.0000 Converged<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 2&nbsp;&nbsp; 2
-0.2647D+01&nbsp;&nbsp; 3.0000 Converged<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 2&nbsp;&nbsp; 3&nbsp;
0.0000D+00&nbsp;&nbsp; 3.0000 Converged<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 3&nbsp;&nbsp; 1
-0.4023D+01&nbsp;&nbsp; 3.0000 Active<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 3&nbsp;&nbsp; 2
-0.1223D+02&nbsp;&nbsp; 3.0000 Active<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 3&nbsp;&nbsp; 3&nbsp;
0.0000D+00&nbsp;&nbsp; 3.0000 Converged<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 4&nbsp;&nbsp; 1
-0.3287D+01&nbsp;&nbsp; 3.0000 Active<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 4&nbsp;&nbsp; 2
-0.8216D+01&nbsp;&nbsp; 3.0000 Active<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 4&nbsp;&nbsp; 3&nbsp;
0.0000D+00&nbsp;&nbsp; 3.0000 Converged<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 5&nbsp;&nbsp; 1
-0.4687D+01&nbsp;&nbsp; 3.0000 Active<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 5&nbsp;&nbsp; 2&nbsp;
0.8912D+01&nbsp;&nbsp; 3.0000 Active<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 5&nbsp;&nbsp; 3&nbsp;
0.0000D+00&nbsp;&nbsp; 3.0000 Converged<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 6&nbsp;&nbsp; 1&nbsp;
0.3387D+02&nbsp;&nbsp; 3.0000 Active<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 6&nbsp;&nbsp; 2&nbsp;
0.2120D+02&nbsp;&nbsp; 3.0000 Active<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>force converg.:natom,i&nbsp;&nbsp; 6&nbsp;&nbsp; 3&nbsp;
0.0000D+00&nbsp;&nbsp; 3.0000 Converged<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>&nbsp;mean tolf value:&nbsp; 3.000000000000000E-003<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>&nbsp;&nbsp;grep &#8211;e:ENE *mini shows <o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>[sghosh@hn1 test]$ grep -e:ENE *mini<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:ENE&nbsp; : ********** TOTAL ENERGY IN Ry
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -288687.41860500<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:ENE&nbsp; : ********** TOTAL ENERGY IN Ry
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -288687.14214036<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:ENE&nbsp; : ********** TOTAL ENERGY IN Ry
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -288687.15151290<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:ENE&nbsp; : ********** TOTAL ENERGY IN Ry
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -288687.15893411<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:ENE&nbsp; : ********** TOTAL ENERGY IN Ry
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -288687.17002997<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Grep &#8211;e:FGL001 *mini<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>[sghosh@hn1 test]$ grep -e:FGL001 *mini<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001:&nbsp;&nbsp;
1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-1.090037308&nbsp;&nbsp;&nbsp;&nbsp; 5.338981346&nbsp;&nbsp;&nbsp;&nbsp;
0.000000000 to<o:p></o:p></span></font></p>

<p class=MsoNormal><st1:GivenName w:st="on"><st2:GivenName w:st="on"><font
 size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'>tal</span></font></st2:GivenName></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001:&nbsp;&nbsp;
1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-0.199763193&nbsp; &nbsp;&nbsp;&nbsp;0.827118403&nbsp;&nbsp;&nbsp;&nbsp;
0.000000000 to<o:p></o:p></span></font></p>

<p class=MsoNormal><st1:GivenName w:st="on"><st2:GivenName w:st="on"><font
 size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'>tal</span></font></st2:GivenName></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001:&nbsp;&nbsp;
1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-0.886810013&nbsp;&nbsp;&nbsp; -1.511405007&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000
to<o:p></o:p></span></font></p>

<p class=MsoNormal><st1:GivenName w:st="on"><st2:GivenName w:st="on"><font
 size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'>tal</span></font></st2:GivenName></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001:&nbsp;&nbsp;
1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-1.579630337&nbsp;&nbsp;&nbsp; -6.056815168&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000
to<o:p></o:p></span></font></p>

<p class=MsoNormal><st1:GivenName w:st="on"><st2:GivenName w:st="on"><font
 size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'>tal</span></font></st2:GivenName></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001:&nbsp;&nbsp;
1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-2.111947285&nbsp;&nbsp;&nbsp;&nbsp;
9.192026358&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000 to<o:p></o:p></span></font></p>

<p class=MsoNormal><st1:GivenName w:st="on"><st2:GivenName w:st="on"><font
 size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'>tal</span></font></st2:GivenName></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001:&nbsp;&nbsp;
1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-2.377528409&nbsp;&nbsp;&nbsp;&nbsp; 6.571235796&nbsp;&nbsp;&nbsp;&nbsp;
0.000000000 to<o:p></o:p></span></font></p>

<p class=MsoNormal><st1:GivenName w:st="on"><st2:GivenName w:st="on"><font
 size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'>tal</span></font></st2:GivenName></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001:&nbsp;&nbsp;
1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-2.983746191&nbsp;&nbsp;&nbsp;&nbsp; 1.302126904&nbsp;&nbsp;&nbsp;&nbsp;
0.000000000 to<o:p></o:p></span></font></p>

<p class=MsoNormal><st1:GivenName w:st="on"><st2:GivenName w:st="on"><font
 size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'>tal</span></font></st2:GivenName></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001:&nbsp;&nbsp;
1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-2.677750549&nbsp;&nbsp;&nbsp; -4.559875274&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000
to<o:p></o:p></span></font></p>

<p class=MsoNormal><st1:GivenName w:st="on"><st2:GivenName w:st="on"><font
 size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'>tal</span></font></st2:GivenName></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001:&nbsp;&nbsp;
1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-0.543863954&nbsp;&nbsp;&nbsp; 12.795068023&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000
to<o:p></o:p></span></font></p>

<p class=MsoNormal><st1:GivenName w:st="on"><st2:GivenName w:st="on"><font
 size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'>tal</span></font></st2:GivenName></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001:&nbsp;&nbsp;
1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-1.184722752&nbsp;&nbsp;&nbsp;&nbsp; 9.028638624&nbsp;&nbsp;&nbsp;&nbsp;
0.000000000 to<o:p></o:p></span></font></p>

<p class=MsoNormal><st1:GivenName w:st="on"><st2:GivenName w:st="on"><font
 size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'>tal</span></font></st2:GivenName></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001:&nbsp;&nbsp;
1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-1.654685871&nbsp;&nbsp;&nbsp;&nbsp; 5.837657064&nbsp;&nbsp;&nbsp;&nbsp;
0.000000000 to<o:p></o:p></span></font></p>

<p class=MsoNormal><st1:GivenName w:st="on"><st2:GivenName w:st="on"><font
 size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'>tal</span></font></st2:GivenName></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:FGL001:&nbsp;&nbsp;
1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-2.655811238&nbsp;&nbsp;&nbsp; -0.237905619&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000
to<o:p></o:p></span></font></p>

<p class=MsoNormal><st1:GivenName w:st="on"><st2:GivenName w:st="on"><font
 size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'>tal</span></font></st2:GivenName></st1:GivenName><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'> forces<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>&nbsp;grep &#8211;e:POS001 *mini shows <o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>[sghosh@hn1 test]$ grep -e:POS001 *mini<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:POS001: ATOM&nbsp;&nbsp; -1 POSITION = 0.99965 0.25121
0.50000&nbsp; MULTIPLICITY = 2&nbsp; ZZ= 40.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>000&nbsp; Zr1<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:POS001: ATOM&nbsp;&nbsp; -1 POSITION = 0.99943 0.25234
0.50000&nbsp; MULTIPLICITY = 2&nbsp; ZZ= 40.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>000&nbsp; Zr1<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:POS001: ATOM&nbsp;&nbsp; -1 POSITION = 0.99937 0.25254
0.50000&nbsp; MULTIPLICITY = 2&nbsp; ZZ= 40.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>000&nbsp; Zr1<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:POS001: ATOM&nbsp;&nbsp; -1 POSITION = 0.99905 0.25241
0.50000&nbsp; MULTIPLICITY = 2&nbsp; ZZ= 40.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>000&nbsp; Zr1<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:POS001: ATOM&nbsp;&nbsp; -1 POSITION = 0.00000 0.25000
0.50000&nbsp; MULTIPLICITY = 2&nbsp; ZZ= 40.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>000&nbsp; Zr1<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:POS001: ATOM&nbsp;&nbsp; -1 POSITION = 0.99989 0.25048
0.50000&nbsp; MULTIPLICITY = 2&nbsp; ZZ= 40.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>000&nbsp; Zr1<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:POS001: ATOM&nbsp;&nbsp; -1 POSITION = 0.99964 0.25118
0.50000&nbsp; MULTIPLICITY = 2&nbsp; ZZ= 40.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>000&nbsp; Zr1<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:POS001: ATOM&nbsp;&nbsp; -1 POSITION = 0.99901 0.25135
0.50000&nbsp; MULTIPLICITY = 2&nbsp; ZZ= 40.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>000&nbsp; Zr1<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:POS001: ATOM&nbsp;&nbsp; -1 POSITION = 0.00000 0.25000
0.50000&nbsp; MULTIPLICITY = 2&nbsp; ZZ= 40.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>000&nbsp; Zr1<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:POS001: ATOM&nbsp;&nbsp; -1 POSITION = 0.99997 0.25068
0.50000&nbsp; MULTIPLICITY = 2&nbsp; ZZ= 40.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>000&nbsp; Zr1<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:POS001: ATOM&nbsp;&nbsp; -1 POSITION = 0.99991 0.25115
0.50000&nbsp; MULTIPLICITY = 2&nbsp; ZZ= 40.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>000&nbsp; Zr1<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>:POS001: ATOM&nbsp;&nbsp; -1 POSITION = 0.99973 0.25177
0.50000&nbsp; MULTIPLICITY = 2&nbsp; ZZ= 40.<o:p></o:p></span></font></p>

<p class=MsoNormal style='margin-left:42.0pt;text-indent:-24.0pt;mso-list:l0 level1 lfo2'><![if !supportLists]><font
size=2 face=Arial><span style='font-size:11.0pt;font-family:Arial'><span
style='mso-list:Ignore'>00<font size=1 face="Times New Roman"><span
style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</span></font></span></span></font><![endif]><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>Zr1<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>The mini.error shows <o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>[sghosh@hn1 test]$ cat mini.error<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>&nbsp;'NN' - overlapping spheres<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>&nbsp;'NN' - RMT(&nbsp;&nbsp; 6)=2.50000 AND
RMT(&nbsp;&nbsp; 6)=2.50000<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>&nbsp;'NN' - SUMS TO 5.00500 WITHIN&nbsp; 0.00500 OF
NNN-DIST= 4.99819<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>The volume and c/a optimization of this structure has
already been completed. So there is no problem with the structure. I have
chosen RMT=2.5 and rkmax=7.00 (for mini) (rkmax was 8.00 for c/a and volume
optimization)<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>I am not able to trace out the reasons for this problem. Can
you please suggest a few hints Sir, <o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Regards <o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Suddhasattwa <o:p></o:p></span></font></p>

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