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<p>As seen in past posts [1-3], those "Mult not equal" and "ityp not
equal" errors typically can be solved by answering y to do you
want to use the new .struct_nn file. For example:<br>
</p>
<p>-----> DO YOU WANT TO USE THE NEW tetra.struct_nn file (y/n) y</p>
<p>However, after answering y to take .struct_nn as your new .struct
file. Look at the new .struct in XCrySDen or VESTA [4] and in
StructGen for checking yourself if the structure is as it should
be.</p>
<p>If the structure isn't as it should be, it could be that special
labels are needed like that described at [5].<br>
</p>
<p>With elastic constants you distort the original 'crystal'
structure [6], such that have to be careful not to destroy the
crystal by putting the atomic positions to close to each other or
too far apart.</p>
Also, you will want to make sure you are using the latest version of
WIEN2k (21.1). As on the updates page [7], you can see that the nn
program has an improvement for bond angles where is has under
"VERSION_21: 10.4.2021":<br>
<br>
<b>SRC_nn</b>: calculates also bond angles
<p>There is also a bug in the nn program of version 21.1 and older
WIEN2k versions, the bug fix for the WIEN2k 21.1 version is at
[8]. Instead of applying the fix by hand, if you prefer to use
patch [9], there is a nn.patch that I made for that at [10].<br>
</p>
[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05509.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05509.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07769.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07769.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20320.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20320.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21157.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21157.html</a><br>
[5] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html</a><br>
[6]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19372.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19372.html</a><br>
[7] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a><br>
[8]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21257.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21257.html</a><br>
<div class="moz-cite-prefix">[9]
<a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Patch_(Unix)">https://en.wikipedia.org/wiki/Patch_(Unix)</a><br>
</div>
<div class="moz-cite-prefix">[10]
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1</a><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Kind Regards,</div>
<div class="moz-cite-prefix">Gavin</div>
<div class="moz-cite-prefix">WIEN2k user</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 7/23/2022 8:15 AM, upasana chauhan
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAMyvU35UEwcdhphnpW4QBfhisfWX6=VuH1ywTTZR0k7TYvo4YA@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div>Dear SIr/Ma'am</div>
<div>Greetings!</div>
<div>During running tetra calculations in elastic properties, i
am getting following error:</div>
<div> <span></span>
<p style="margin-bottom:0cm;line-height:100%">Use old or new
scheme (o/N)</p>
<p style="margin-bottom:0cm;line-height:100%">n</p>
<p style="margin-bottom:0cm;line-height:100%"> specify
nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax
(about</p>
<p style="margin-bottom:0cm;line-height:100%"> 1.d-5, 20)]</p>
<p style="margin-bottom:0cm;line-height:100%"> DSTMAX:
23.5553344200000 </p>
<p style="margin-bottom:0cm;line-height:100%"> iix,iiy,iiz 3 3
5 63.3463350000000 </p>
<p style="margin-bottom:0cm;line-height:100%">
63.3463350000000 106.105110000000 </p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%"> ATOM 1 Na ATOM
4 Br </p>
<p style="margin-bottom:0cm;line-height:100%"> RMT( 1)=2.50000
AND RMT( 4)=2.31000</p>
<p style="margin-bottom:0cm;line-height:100%"> SUMS TO 4.81000
LT. NN-DIST= 7.46544</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%"> ATOM 2 Ag ATOM
4 Br </p>
<p style="margin-bottom:0cm;line-height:100%"> RMT( 2)=2.42000
AND RMT( 4)=2.31000</p>
<p style="margin-bottom:0cm;line-height:100%"> SUMS TO 4.73000
LT. NN-DIST= 5.27886</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%"> ATOM 3 Sb ATOM
4 Br </p>
<p style="margin-bottom:0cm;line-height:100%"> RMT( 3)=2.42000
AND RMT( 4)=2.31000</p>
<p style="margin-bottom:0cm;line-height:100%"> SUMS TO 4.73000
LT. NN-DIST= 5.27886</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%"> ATOM 4 Br ATOM
3 Sb </p>
<p style="margin-bottom:0cm;line-height:100%"> RMT( 4)=2.31000
AND RMT( 3)=2.42000</p>
<p style="margin-bottom:0cm;line-height:100%"> SUMS TO 4.73000
LT. NN-DIST= 5.27886</p>
<p style="margin-bottom:0cm;line-height:100%"> <b>WARNING:
Mult
not equal. PLEASE CHECK outputnn-file</b></p>
<p style="margin-bottom:0cm;line-height:100%"> <b>WARNING:
ityp
not equal. PLEASE CHECK outputnn-file</b></p>
<p style="margin-bottom:0cm;line-height:100%"> <b>WARNING:
ityp
not equal. PLEASE CHECK outputnn-file</b></p>
<p style="margin-bottom:0cm;line-height:100%"> </p>
<p style="margin-bottom:0cm;line-height:100%"> NN created a
new
tetra.struct_nn file</p>
<p style="margin-bottom:0cm;line-height:100%">NN created a new
CASE.STRUCT_NN FILE</p>
<p style="margin-bottom:0cm;line-height:100%">0.0u 0.0s
0:00.00
0.0% 0+0k 0+80io 0pf+0w</p>
<p style="margin-bottom:0cm;line-height:100%">atom Z RMT-max
RMT </p>
<p style="margin-bottom:0cm;line-height:100%"> 1 11.0 2.50000
2.50000 </p>
<p style="margin-bottom:0cm;line-height:100%"> 2 47.0 2.42
2.42 </p>
<p style="margin-bottom:0cm;line-height:100%"> 3 51.0 2.42
2.42 </p>
<p style="margin-bottom:0cm;line-height:100%"> 4 35.0 2.30
2.30 </p>
<p style="margin-bottom:0cm;line-height:100%">file
tetra.struct_setrmt generated </p>
<p style="margin-bottom:0cm;line-height:100%">Do you want to
accept these radii; discard them; or rerun setRmt (a/d/r):</p>
<p style="margin-bottom:0cm;line-height:100%">a</p>
<p style="margin-bottom:0cm;line-height:100%"> next is nn </p>
<p style="margin-bottom:0cm;line-height:100%">> nn
(19:38:04) specify nn-bondlength factor: (usually=2) [and
optionally dlimit,
dstmax (about</p>
<p style="margin-bottom:0cm;line-height:100%"> 1.d-5, 20)]</p>
<p style="margin-bottom:0cm;line-height:100%">3</p>
<p style="margin-bottom:0cm;line-height:100%"> DSTMAX:
23.5553344200000 </p>
<p style="margin-bottom:0cm;line-height:100%"> iix,iiy,iiz 3 3
5 63.3463350000000 </p>
<p style="margin-bottom:0cm;line-height:100%">
63.3463350000000 106.105110000000 </p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%"> ATOM 1 Na ATOM
4 Br </p>
<p style="margin-bottom:0cm;line-height:100%"> RMT( 1)=2.50000
AND RMT( 4)=2.30000</p>
<p style="margin-bottom:0cm;line-height:100%"> SUMS TO 4.80000
LT. NN-DIST= 7.46544</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%"> ATOM 2 Ag ATOM
4 Br </p>
<p style="margin-bottom:0cm;line-height:100%"> RMT( 2)=2.42000
AND RMT( 4)=2.30000</p>
<p style="margin-bottom:0cm;line-height:100%"> SUMS TO 4.72000
LT. NN-DIST= 5.27886</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%"> ATOM 3 Sb ATOM
4 Br </p>
<p style="margin-bottom:0cm;line-height:100%"> RMT( 3)=2.42000
AND RMT( 4)=2.30000</p>
<p style="margin-bottom:0cm;line-height:100%"> SUMS TO 4.72000
LT. NN-DIST= 5.27886</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%"> ATOM 4 Br ATOM
3 Sb </p>
<p style="margin-bottom:0cm;line-height:100%"> RMT( 4)=2.30000
AND RMT( 3)=2.42000</p>
<p style="margin-bottom:0cm;line-height:100%"> SUMS TO 4.72000
LT. NN-DIST= 5.27886</p>
<p style="margin-bottom:0cm;line-height:100%"> <b>WARNING:
Mult
not equal. PLEASE CHECK outputnn-file</b></p>
<p style="margin-bottom:0cm;line-height:100%"> <b>WARNING:
ityp
not equal. PLEASE CHECK outputnn-file</b></p>
<p style="margin-bottom:0cm;line-height:100%"> <b>WARNING:
ityp
not equal. PLEASE CHECK outputnn-file</b></p>
<p style="margin-bottom:0cm;line-height:100%"> </p>
<p style="margin-bottom:0cm;line-height:100%"> NN created a
new
tetra.struct_nn file</p>
<p style="margin-bottom:0cm;line-height:100%">NN created a new
CASE.STRUCT_NN FILE</p>
<p style="margin-bottom:0cm;line-height:100%">0.0u 0.0s
1:29.64
0.0% 0+0k 0+176io 0pf+0w</p>
<p style="margin-bottom:0cm;line-height:100%">-----> check
in tetra.outputnn for overlapping spheres, </p>
<p style="margin-bottom:0cm;line-height:100%"> coordination
and nearest neighbor distances</p>
<p style="margin-bottom:0cm;line-height:100%">nn has created a
new
struct file with different multiplicities</p>
<p style="margin-bottom:0cm;line-height:100%">-----> DO YOU
WANT TO USE THE NEW tetra.struct_nn file (y/n)</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
</div>
<div>Kindly tell me the solution.</div>
<div>Thank You!</div>
<div>Best Regards!</div>
</div>
</blockquote>
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