<p>You have overlapping spheres. Reduce your RMT.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On May 21, 2012 5:56 AM, "Ghosh SUDDHASATTWA" <<a href="mailto:ssghosh@igcar.gov.in">ssghosh@igcar.gov.in</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<u></u><u></u><u></u><u></u>
<div lang="EN-US" link="blue" vlink="purple">
<div>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">Dear
<u></u><u></u>Dr.<u></u><u></u> <u></u>
<u></u>Marks<u></u><u></u>, and <u></u><u></u><u></u><u></u>Dr.<u></u><u></u>
<u></u><u></u>Blaha<u></u><u></u><u></u><u></u>,
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">I revised my test.inM file to
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">NEW1 3.00 # PORT/NEWT; tolf, Initial Trust Radius<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">1.0 1.0 1.0 1.0 #Atom 1 Generated by pairhess<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">1.0 1.0 1.0 1.0 #Atom 2 Generated by pairhess<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">1.0 1.0 1.0 1.0 #Atom 3 Generated by pairhess<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">1.0 1.0 1.0 1.0 #Atom 4 Generated by pairhess<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">1.0 1.0 1.0 1.0 #Atom 5 Generated by pairhess<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">1.0 1.0 1.0 1.0 #Atom 6 Generated by pairhess<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">I notice the same error.
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">The outputM file shows
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">Minimization Method: NEW1<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 1 1 -0.2548D+01 3.0000 Converged<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 1 2 -0.6663D+01 3.0000 Active<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 1 3 0.0000D+00 3.0000 Converged<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 2 1 0.5081D-01 3.0000 Converged<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 2 2 -0.2647D+01 3.0000 Converged<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 2 3 0.0000D+00 3.0000 Converged<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 3 1 -0.4023D+01 3.0000 Active<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 3 2 -0.1223D+02 3.0000 Active<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 3 3 0.0000D+00 3.0000 Converged<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 4 1 -0.3287D+01 3.0000 Active<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 4 2 -0.8216D+01 3.0000 Active<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 4 3 0.0000D+00 3.0000 Converged<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 5 1 -0.4687D+01 3.0000 Active<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 5 2 0.8912D+01 3.0000 Active<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 5 3 0.0000D+00 3.0000 Converged<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 6 1 0.3387D+02 3.0000 Active<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 6 2 0.2120D+02 3.0000 Active<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">force converg.:natom,i 6 3 0.0000D+00 3.0000 Converged<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> mean tolf value: 3.000000000000000E-003<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> grep –e:ENE *mini shows
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">[sghosh@hn1 test]$ grep -e:ENE *mini<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:ENE : ********** TOTAL ENERGY IN Ry = -288687.41860500<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:ENE : ********** TOTAL ENERGY IN Ry = -288687.14214036<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:ENE : ********** TOTAL ENERGY IN Ry = -288687.15151290<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:ENE : ********** TOTAL ENERGY IN Ry = -288687.15893411<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:ENE : ********** TOTAL ENERGY IN Ry = -288687.17002997<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">Grep –e:FGL001 *mini<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">[sghosh@hn1 test]$ grep -e:FGL001 *mini<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -1.090037308 5.338981346 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">
forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -0.199763193 0.827118403 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">
forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -0.886810013 -1.511405007 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">
forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -1.579630337 -6.056815168 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">
forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -2.111947285 9.192026358 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">
forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -2.377528409 6.571235796 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">
forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -2.983746191 1.302126904 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">
forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -2.677750549 -4.559875274 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">
forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -0.543863954 12.795068023 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">
forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -1.184722752 9.028638624 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">
forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -1.654685871 5.837657064 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">
forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -2.655811238 -0.237905619 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">
forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> grep –e:POS001 *mini shows
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">[sghosh@hn1 test]$ grep -e:POS001 *mini<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:POS001: ATOM -1 POSITION = 0.99965 0.25121 0.50000 MULTIPLICITY = 2 ZZ= 40.<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">000 Zr1<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:POS001: ATOM -1 POSITION = 0.99943 0.25234 0.50000 MULTIPLICITY = 2 ZZ= 40.<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">000 Zr1<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:POS001: ATOM -1 POSITION = 0.99937 0.25254 0.50000 MULTIPLICITY = 2 ZZ= 40.<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">000 Zr1<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:POS001: ATOM -1 POSITION = 0.99905 0.25241 0.50000 MULTIPLICITY = 2 ZZ= 40.<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">000 Zr1<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:POS001: ATOM -1 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 40.<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">000 Zr1<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:POS001: ATOM -1 POSITION = 0.99989 0.25048 0.50000 MULTIPLICITY = 2 ZZ= 40.<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">000 Zr1<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:POS001: ATOM -1 POSITION = 0.99964 0.25118 0.50000 MULTIPLICITY = 2 ZZ= 40.<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">000 Zr1<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:POS001: ATOM -1 POSITION = 0.99901 0.25135 0.50000 MULTIPLICITY = 2 ZZ= 40.<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">000 Zr1<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:POS001: ATOM -1 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 40.<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">000 Zr1<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:POS001: ATOM -1 POSITION = 0.99997 0.25068 0.50000 MULTIPLICITY = 2 ZZ= 40.<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">000 Zr1<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:POS001: ATOM -1 POSITION = 0.99991 0.25115 0.50000 MULTIPLICITY = 2 ZZ= 40.<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">000 Zr1<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:POS001: ATOM -1 POSITION = 0.99973 0.25177 0.50000 MULTIPLICITY = 2 ZZ= 40.<u></u><u></u></span></font></p>
<p class="MsoNormal" style="margin-left:42.0pt">
<u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><span>00<font size="1" face="Times New Roman"><span style="font:7.0pt "Times New Roman"">
</span></font></span></span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">Zr1<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">The mini.error shows
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">[sghosh@hn1 test]$ cat mini.error<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> 'NN' - overlapping spheres<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> 'NN' - RMT( 6)=2.50000 AND RMT( 6)=2.50000<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> 'NN' - SUMS TO 5.00500 WITHIN 0.00500 OF NNN-DIST= 4.99819<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font 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)<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font 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,
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">Regards
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">Suddhasattwa
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