Dear Gavin Abo,<div><br></div><div> Thank you very much for your reply Sir. Following your advice we have been able to solve the problem. Thanks once again.</div><div>with regards,<br><br><div class="gmail_quote">
On Sun, Feb 17, 2013 at 6:05 PM, Shamik Chakrabarti <span dir="ltr"><<a href="mailto:shamikiitkgp@gmail.com" target="_blank">shamikiitkgp@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>venki,<div><br></div><div> come to my lab tomorrow...we will discuss...<br><div class="gmail_quote"><div class="im">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">Gavin Abo</b> <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span><br>
Date: Sun, Feb 17, 2013 at 3:11 PM<br>Subject: Re: [Wien] Error due to JRJ of atom 53 is even<br>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<br><br>
</div><div><div class="h5"><div text="#000000" bgcolor="#FFFFFF">
<div>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):<div><br>
<br>
WARNING: JRJ of atom 53 is even: 0<br>
<br></div>
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 href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017226.html" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017226.html</a>):<div><br>
<br>
ERROR !!!!!!!!!!!!!!!<br>
RMT( 53)= NaN AND RMT( 18)=2.14000<br>
<br></div><div><div>
On 2/16/2013 10:13 PM, Shamik Chakrabarti wrote:<br>
</div></div></div>
<blockquote type="cite"><div><div><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>
<fieldset></fieldset>
<br>
</div></div><pre>_______________________________________________
Wien mailing list
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
</blockquote>
<br>
</div>
<br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br></div></div></div><div><div class="h5"><br><br clear="all"><div><br></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
</div></div></div>
</blockquote></div><br><br clear="all"><div><br></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
</div>