<div>Dear Ben</div>
<div>First chek your matricses in case.struct,then if there were no error,</div>
<div>Give an indexes for same atoms.</div>
<div>regard you.</div>
<div><br><br> </div>
<div><span class="gmail_quote">On 11/30/05, <b class="gmail_sendername">Benali Ben</b> <<a href="mailto:kanoun_benali@yahoo.fr">kanoun_benali@yahoo.fr</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div> Dear Wien2k users,<br><br>I have used the struct file of Au (111), when I start the initialisation, I have this error :<br>Commandline: <b>x nn </b><br>Program input is: <b>"2 "</b> <br><br><pre> please specify nn-bondlength factor: (usually=2)
<br><br> ATOM 1 Au ATOM 1 Au <br> RMT( 1)=2.60000 AND RMT( 1)=2.60000<br> SUMS TO 5.20000 LT. NN-DIST= 5.44997<br><br> ATOM 2 Au ATOM 2 Au <br> RMT( 2)=2.60000 AND RMT( 2)=
2.60000<br> SUMS TO 5.20000 LT. NN-DIST= 5.44997<br><br> ATOM 3 Au ATOM 3 Au <br> RMT( 3)=2.60000 AND RMT( 3)=2.60000<br> SUMS TO 5.20000 LT. NN-DIST= 5.44997<br><br> ATOM 4 Au ATOM 4 Au
<br> RMT( 4)=2.60000 AND RMT( 4)=2.60000<br> SUMS TO 5.20000 LT. NN-DIST= 5.44997<br><br> ATOM 5 Au ATOM 5 Au <br> RMT( 5)=2.60000 AND RMT( 5)=2.60000<br> SUMS TO 5.20000 LT. NN-DIST= 5.44997
<br><br> ATOM!
6 Au
ATOM 7 Au <br> RMT( 6)=2.60000 AND RMT( 7)=2.60000<br> SUMS TO 5.20000 LT. NN-DIST= 5.44997<br><br> ATOM 7 Au ATOM 6 Au <br> RMT( 7)=2.60000 AND RMT( 6)=2.60000<br> SUMS TO 5.20000
LT. NN-DIST= 5.44997<br><br> ATOM 8 Au ATOM 8 Au <br> RMT( 8)=2.60000 AND RMT( 8)=2.60000<br> SUMS TO 5.20000 LT. NN-DIST= 5.44997<br><br> ATOM 9 Au ATOM 9 Au <br> RMT( 9)=
2.60000 AND RMT( 9)=2.60000<br> SUMS TO 5.20000 LT. NN-DIST= 5.44997<br><br> ATOM 10 Au ATOM 10 Au <br> RMT( 10)=2.60000 AND RMT( 10)=2.60000<br> SUMS TO 5.20000 LT. NN-DIST= 5.44997<br><br> ATOM 11 Au ATOM 11 Au
<br> RMT( 11)=2.60000 AND RMT( 11)=2.60000<br> SUMS TO 5.20000 LT. NN-DIST= 5.44997<br><br> ATOM 12 Au ATOM 12 Au <br> RMT( 12)=2.60000 AND RMT( 12)=2.60000<br> SUMS TO 5.20000 LT. NN-DIST= 5.44997
<br> ERROR: Mult not equal. PLEASE CHECK outputnn-file<br> ERR!
OR: Mult
not equal. PLEASE CHECK outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br> ERROR: Mult not equal. PLEASE CHECK outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file
<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br> ERROR: Mult not equal. PLEASE CHECK outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br> ERROR: Mult not equal. PLEASE CHECK outputnn-file
<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br> ERROR: Mult not equal. PLEASE CHECK outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file
<br> ERROR: Mult not equal. PLEASE CHECK outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br> ERROR: Mult not equal. PLEAS!
E CHECK
outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br> ERROR: Mult not equal. PLEASE CHECK outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file
<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br> ERROR: Mult not equal. PLEASE CHECK outputnn-file<br> ERROR: ityp not equal. PLEASE CHECK outputnn-file<br>STOP NN created a new CASE.STRUCT_NN FILE<br>0.1u 0.0s 0:00 55% 108+483k 0+0io 2pf+0w
<br><br>How to overcome this error ? can some one help me.<br>best regards,<br><span class="ad"><br></span></pre><span class="ad"><br><pre><tt><a onclick="return top.js.OpenExtLink(window,event,this)" href="http://compose/?To=wien@zeus.theochem.tuwien.ac.at&YY=8807&order=down&sort=date&pos=0&view=a&head=b" target="_blank">
<br></a></tt></pre></span></div><span class="ad">
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