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<div class="moz-cite-prefix">There is a problem with the format or
input in your struct file.<br>
<br>
Open the case.struct file in a text editor.<br>
<br>
Check atom 53, the following warning can be caused by a problem
with NPT (i.e., it appears to be reading a 0 or a blank space for
NPT):<br>
<br>
WARNING: JRJ of atom 53 is even: 0<br>
<br>
The "NaN" in the following error can be caused by a problem with
your R0 value (i.e., it might be reading "R0=0.00000000" or might
not have the correct number of digits
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017226.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017226.html</a>):<br>
<br>
ERROR !!!!!!!!!!!!!!!<br>
RMT( 53)= NaN AND RMT( 18)=2.14000<br>
<br>
On 2/16/2013 10:13 PM, Shamik Chakrabarti wrote:<br>
</div>
<blockquote
cite="mid:CAD5w7aB2FcY3A+ncsjkOxNS-s-UvE1QV1zrLdsrCMtdtCf5jww@mail.gmail.com"
type="cite"><br clear="all">
<div>Dear Wien2k users,</div>
<div><br>
</div>
<div> We trying to simulate the structure of a mixed alloy,
after doing x nn....we get the following error:</div>
<div><br>
</div>
<div>
<div>specify nn-bondlength factor: (usually=2) [and optionally
dlimit (about 1.d-5)]</div>
<div> DSTMAX: 20.0000000000000 </div>
<div> iix,iiy,iiz 2 2 3</div>
<div> NAMED ATOM: Fe1 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Fe2 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Fe3 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Fe4 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Fe5 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Fe6 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Fe7 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Fe8 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Fe9 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Fe10 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Fe11 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Fe12 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Fe13 Z changed to IATNR+999 to determine
equivalency</div>
</div>
<div>.</div>
<div>.</div>
<div>
<div>NAMED ATOM: Al12 Z changed to IATNR+999 to determine
equivalency</div>
<div> WARNING: JRJ of atom 53 is even: 0</div>
<div> CHANGE it to ODD number !!!!</div>
<div> NAMED ATOM: Al13 Z changed to IATNR+999 to determine
equivalency</div>
</div>
<div>.</div>
<div>.</div>
<div>
NAMED ATOM: Al14 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Al15 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Al16 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Al17 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Al18 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Al19 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: V 10 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: Al20 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: V 11 Z changed to IATNR+999 to determine
equivalency</div>
<div> NAMED ATOM: V 12 Z changed to IATNR+999 to determine
equivalency</div>
<div><br>
</div>
<div>The error is appearing due to atom 53 which is Al in this
case. Also w2web suggests that </div>
<div>
<div> ERROR !!!!!!!!!!!!!!!</div>
<div> RMT( 53)= NaN AND RMT( 18)=2.14000</div>
<div> SUMS TO NaN GT NNN-DIST= 4.67391</div>
</div>
<div><br>
</div>
<div>Probably w2web not able to identify the atom no 53 while we
have put correct atomic number for Al (13).....</div>
<div><br>
</div>
<div>Also sum of RMT of atom 53 & atom 18 is greater
NNN-Dist....this was achieved after reducing Rmt by 7%....</div>
<div><br>
</div>
<div>Our query is; (1) what is the meaning of error "JRJ of atom
53 is even"..?</div>
<div> </div>
<div> (2) Is it possible to nullify the error
due to overlapping RMT (by decreasing it further?)...or may be
the structure is not properly constructed...!!</div>
<div><br>
</div>
<div>Looking forward to your response.</div>
<div><br>
</div>
<div>Thanks in advance.</div>
<div><br>
</div>
<div>with regards,</div>
<div><br>
</div>
<div>.</div>
-- <br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA
<br>
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</blockquote>
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