<div dir="ltr"><div>Respected Sir Gavin Abo<br><br><br></div><div>I selected new generated structure file suggested by you and Wien2k. <br><br></div><div>I face the new error in initializing step as fallow,<br><br>Commandline: <b>x symmetry </b><br>
Program input is: <b>""</b>
<br>
<br>
<pre> alpha(3) .lt. 89.8; reset to 90.1
ERROR: negative position in rstruc. Please report
0.000u 0.000s 0:00.04 0.0% 0+0k 1952+16io 6pf+0w
<br></pre><pre>Kindly suggest remedy<br><br></pre><pre>Thank You <br></pre>
</div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sun, Dec 15, 2013 at 10:48 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">You might need to use the script 100atomfix_lapw [<a href="http://www.wien2k.at/reg_user/faq/99atoms.html" target="_blank">http://www.wien2k.at/reg_<u></u>user/faq/99atoms.html</a>].<br>
<br>
To remove those "x nn" warnings, you can accept the use of the new struct file that the initialization suggests [<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015966.html" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/pipermail/wien/2012-<u></u>January/015966.html</a>], but it's a good idea to check afterwards that the structure looks correct in xcrysden.<br>
<br>
On 12/15/2013 3:47 AM, Naseem Hassan wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Respected Senior Members,<br>
<br>
I am trying to initialize Wien97 struct file generated by XCrySDen program. I am trying to execute relaxed structures from SIESTA through wien2k code.<br>
<br>
In general what is the proper alteration in Wien97 structure file to execute it without error ? Also Kindly guide how to avoid the fallowing warnings ''xnn'' step of the Initialization<br>
<br>
pecify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]<br>
DSTMAX: 23.0526088200000<br>
iix,iiy,iiz 3 3 2<br>
<br>
ATOM 1 C ATOM 6 C<br>
RMT( 1)=1.28500 AND RMT( 6)=1.28500<br>
SUMS TO 2.57000 LT. NN-DIST= 2.67007<br>
<br>
ATOM 2 C ATOM 1 C<br>
RMT( 2)=1.32720 AND RMT( 1)=1.28500<br>
SUMS TO 2.61220 LT. NN-DIST= 2.75434<br>
<br>
ATOM 3 C ATOM 4 C<br>
RMT( 3)=1.27920 AND RMT( 4)=1.27920<br>
SUMS TO 2.55840 LT. NN-DIST= 2.65833<br>
<br>
ATOM 4 C ATOM 3 C<br>
RMT( 4)=1.27920 AND RMT( 3)=1.27920<br>
SUMS TO 2.55840 LT. NN-DIST= 2.65833<br>
<br>
ATOM 5 C ATOM 12 C<br>
RMT( 5)=1.32280 AND RMT( 12)=1.32200<br>
SUMS TO 2.64480 LT. NN-DIST= 2.74554<br>
<br>
ATOM 6 C ATOM 1 C<br>
RMT( 6)=1.28500 AND RMT( 1)=1.28500<br>
SUMS TO 2.57000 LT. NN-DIST= 2.67008<br>
<br>
ATOM 7 C ATOM 4 C<br>
RMT( 7)=1.28150 AND RMT( 4)=1.27920<br>
SUMS TO 2.56070 LT. NN-DIST= 2.66301<br>
<br>
ATOM 8 Si ATOM 7 C<br>
RMT( 8)=1.52980 AND RMT( 7)=1.28150<br>
SUMS TO 2.81130 LT. NN-DIST= 3.15951<br>
<br>
ATOM 9 C ATOM 10 C<br>
RMT( 9)=1.27720 AND RMT( 10)=1.27720<br>
SUMS TO 2.55440 LT. NN-DIST= 2.65443<br>
<br>
ATOM 10 C ATOM 9 C<br>
RMT( 10)=1.27720 AND RMT( 9)=1.27720<br>
SUMS TO 2.55440 LT. NN-DIST= 2.65443<br>
<br>
ATOM 11 C ATOM 12 C<br>
RMT( 11)=1.32200 AND RMT( 12)=1.32200<br>
SUMS TO 2.64400 LT. NN-DIST= 2.74393<br>
<br>
ATOM 12 C ATOM 11 C<br>
RMT( 12)=1.32200 AND RMT( 11)=1.32200<br>
SUMS TO 2.64400 LT. NN-DIST= 2.74393<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
<br>
NN created a new 2.struct_nn file<br>
NN created a new CASE.STRUCT_NN FILE<br>
0.0u 0.0s 0:00.03 66.6% 0+0k 0+376io 0pf+0w<br>
<br>
Thank You<br>
</blockquote>
<br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
</blockquote></div><br></div>