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Dear Ghosh,<br>
<br>
I don't know exactly what you did, but if the atomic forces on the
atoms are significant, then in the next step of the geometry
optimization a new structure is generated with new bond lengths ...<br>
It can then appears some overlapping. You have to check the last
structure and reduce in a sufficient amount the RMT before starting the
geometry optimization (5% or more). <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
Ghosh SUDDHASATTWA a écrit :
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<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;">Dear <st1:GivenName
w:st="on">Xavier</st1:GivenName>,
<o:p></o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; 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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; 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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;">Thank you <o:p></o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;">SG <o:p></o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;"><o:p> </o:p></span></font></p>
<div>
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<hr tabindex="-1" align="center" size="2" width="100%"></span></font></div>
<p class="MsoNormal"><b><font color="black" face="Tahoma" size="2"><span
style="font-size: 10pt; font-family: Tahoma; color: windowtext; font-weight: bold;">From:</span></font></b><font
color="black" face="Tahoma" size="2"><span
style="font-size: 10pt; font-family: Tahoma; color: windowtext;">
<a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>
[<a class="moz-txt-link-freetext" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">mailto:wien-bounces@zeus.theochem.tuwien.ac.at</a>] <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> <st2:PersonName
w:st="on"><st1:GivenName w:st="on">A</st1:GivenName> <st1:middlename
w:st="on">Mailing list</st1:middlename> <st1:middlename w:st="on">for</st1:middlename>
<st1:middlename w:st="on">WIEN2k</st1:middlename> <st1:Sn w:st="on">users</st1:Sn></st2:PersonName><br>
<b><span style="font-weight: bold;">Subject:</span></b> Re: [<st1:Sn
w:st="on">Wien</st1: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 color="black" face="Times New Roman"
size="3"><span style="font-size: 12pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="3"><span style="font-size: 12pt;">Dear <st1:GivenName w:st="on">Ghosh</st1: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>
<st1:GivenName w:st="on">Xavier</st1:GivenName><br>
<br>
<br>
<br>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">Ghosh</st1:GivenName>
<st1:Sn w:st="on">SUDDHASATTWA</st1:Sn></st2:PersonName> a écrit : <o:p></o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">Dear Wien2k users, <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">I have got an error during
lapw_mini<u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">'NN' - overlapping spheres<u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"> '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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"> '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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">With the best regards <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">Suddhasattwa <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="3"><span style="font-size: 12pt;"><u1:p> </u1:p><o:p></o:p></span></font></p>
<pre wrap=""><font color="black" face="Courier New" size="2"><span
style="font-size: 10pt;"><o:p> </o:p></span></font></pre>
<pre style="text-align: center;"><font color="black"
face="Courier New" size="2"><span style="font-size: 10pt;">
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<pre><font color="black" face="Courier New" size="2"><span
style="font-size: 10pt;"><o:p> </o:p></span></font></pre>
<pre><font color="black" face="Courier New" size="2"><span
style="font-size: 10pt;">_______________________________________________<o:p></o:p></span></font></pre>
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style="font-size: 10pt;">Wien</span></font></st1:Sn> mailing list<o:p></o:p></pre>
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