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Dear Ghosh,<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>
Xavier<br>
<br>
<br>
<br>
Ghosh SUDDHASATTWA a écrit :
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<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Dear Wien2k users, <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">I have got an error during lapw_mini<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">'NN' - overlapping spheres<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"> 'NN' - RMT( 5)=2.34000 AND RMT(
8)=2.34000<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"> 'NN' - SUMS TO 4.68500 WITHIN 0.00500 OF
NNN-DIST= 4.68272<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font 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 <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">NEW1 1.00 0.35 # PORT/NEWT; tolf,
Initial Trust Radius<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">1.0 0.0 1.0 1.0 #Atom 1 Generated by
pairhess<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">1.0 0.0 1.0 1.0 #Atom 2 Generated by
pairhess<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">1.0 0.0 1.0 1.0 #Atom 3 Generated by
pairhess<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">1.0 0.0 1.0 1.0 #Atom 4 Generated by
pairhess<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">1.0 0.0 1.0 1.0 #Atom 5 Generated by
pairhess<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">1.0 0.0 1.0 1.0 #Atom 6 Generated by
pairhess<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">1.0 0.0 1.0 1.0 #Atom 7 Generated by
pairhess<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">1.0 0.0 1.0 1.0 #Atom 8 Generated by
pairhess<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font 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”<o:p></o:p></span></font></p>
<p class="MsoNormal"><font 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. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font 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. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">With the best regards <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Suddhasattwa <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="3"><span
style="font-size: 12pt;"><o:p> </o:p></span></font></p>
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