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<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
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<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'><o:p> </o:p></span></font></p>
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<div class=MsoNormal align=center style='text-align:center'><font size=3
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<p class=MsoNormal><b><font size=2 color=black face=Tahoma><span
style='font-size:10.0pt;font-family:Tahoma;color:windowtext;font-weight:bold'>From:</span></font></b><font
size=2 color=black face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;
color:windowtext'> wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b><span style='font-weight:
bold'>On Behalf Of </span></b><st1:PersonName w:st="on"><st2:GivenName w:st="on">Ghosh</st2:GivenName>
<st2:Sn w:st="on">SUDDHASATTWA</st2:Sn></st1:PersonName><br>
<b><span style='font-weight:bold'>Sent:</span></b> Monday, July 12, 2010 10:32
AM<br>
<b><span style='font-weight:bold'>To:</span></b> 'A Mailing list for WIEN2k
users'<br>
<b><span style='font-weight:bold'>Subject:</span></b> Re: [<st2:Sn w:st="on">Wien</st2:Sn>]
Error in lapw_mini</span></font><font color=black><span style='color:windowtext'><o:p></o:p></span></font></p>
</div>
<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>Dear <st2:GivenName w:st="on">Xavier</st2:GivenName>,
<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>Thank you for the mail. In fact, I
had used the option after I saved the structure file. I had initialized SCF
before I did geometry optimization. If there was a problem in the overlapping
spheres, x nn would have given an error during SCF. It did not, and SCF
converged in 21 cycles. SCF also converged with spin orbit coupling. Only
during mini_lapw, I am getting this error. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>I am quite confused as there
wasn’t any error during SCF initialization. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>Thank you <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>SG <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'><o:p> </o:p></span></font></p>
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</span></font></div>
<p class=MsoNormal><b><font size=2 color=black face=Tahoma><span
style='font-size:10.0pt;font-family:Tahoma;color:windowtext;font-weight:bold'>From:</span></font></b><font
size=2 color=black face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;
color:windowtext'> wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b><span style='font-weight:
bold'>On Behalf Of </span></b>Rocquefelte<br>
<b><span style='font-weight:bold'>Sent:</span></b> Monday, July 12, 2010 10:17
AM<br>
<b><span style='font-weight:bold'>To:</span></b> <st1:PersonName w:st="on"><st2:GivenName
w:st="on">A</st2:GivenName> <st2:middlename w:st="on">Mailing list</st2:middlename>
<st2:middlename w:st="on">for</st2:middlename> <st2:middlename w:st="on">WIEN2k</st2:middlename>
<st2:Sn w:st="on">users</st2:Sn></st1:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> Re: [<st2:Sn w:st="on">Wien</st2:Sn>]
Error in lapw_mini</span></font><font color=black><span style='color:windowtext'><o:p></o:p></span></font></p>
</div>
<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'>Dear <st2:GivenName w:st="on">Ghosh</st2:GivenName>,<br>
<br>
You have to reduce your RMT before doing a geometry optimization. <br>
For this purpose use the following tool in Structgen:<br>
<br>
"set automatically RMT and continue editing "<br>
<br>
Regards<br>
<br>
<st2:GivenName w:st="on">Xavier</st2:GivenName><br>
<br>
<br>
<br>
<st1:PersonName w:st="on"><st2:GivenName w:st="on">Ghosh</st2:GivenName> <st2:Sn
w:st="on">SUDDHASATTWA</st2:Sn></st1:PersonName> a écrit : <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>Dear Wien2k users, <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>I have got an error during lapw_mini<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>'NN' - overlapping spheres<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'> 'NN' - RMT( 5)=2.34000 AND
RMT( 8)=2.34000<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'> 'NN' - SUMS TO 4.68500 WITHIN 0.00500 OF
NNN-DIST= 4.68272<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>There are 8 inequivalent atoms in the monoclinic lattice.
The case.inM looks like <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>NEW1 1.00 0.35 #
PORT/NEWT; tolf, Initial Trust Radius<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>1.0 0.0 1.0 1.0 #Atom 1
Generated by pairhess<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>1.0 0.0 1.0 1.0 #Atom 2
Generated by pairhess<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>1.0 0.0 1.0 1.0 #Atom 3
Generated by pairhess<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>1.0 0.0 1.0 1.0 #Atom 4
Generated by pairhess<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>1.0 0.0 1.0 1.0 #Atom 5
Generated by pairhess<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>1.0 0.0 1.0 1.0 #Atom 6
Generated by pairhess<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>1.0 0.0 1.0 1.0 #Atom 7
Generated by pairhess<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>1.0 0.0 1.0 1.0 #Atom 8
Generated by pairhess<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>I had changed the PORT option to NEW1 option since in
the former case, I got the message that “forces/energies may be
inconsistent”<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>In NEW1 option also, the error on overlapping spheres had
come. I had done the initialization with and without (using in1new switch) spin
orbit coupling. <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>Can anybody tell me as to what could be wrong in this
and how to correct it. <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>With the best regards <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>Suddhasattwa <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'><u1:p> </u1:p><o:p></o:p></span></font></p>
<pre wrap=""><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre
style='text-align:center'><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre
style='text-align:center'><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre
style='text-align:center'><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'>
<hr size=4 width="90%" align=center>
</span></font></pre><pre style='text-align:center'><font size=2 color=black
face="Courier New"><span style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre
style='text-align:center'><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'>_______________________________________________<o:p></o:p></span></font></pre><pre><st2:Sn
w:st="on"><font size=2 color=black face="Courier New"><span style='font-size:
10.0pt'>Wien</span></font></st2:Sn> mailing list<o:p></o:p></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'><a
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><o:p></o:p></span></font></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'><a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><o:p></o:p></span></font></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'> <o:p></o:p></span></font></pre>
<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'><o:p> </o:p></span></font></p>
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