<div dir="ltr"><div><div><div><div><div></div>Respected Sir Steffan,<br><br></div>Thank you for looking into this matter. I made the structure file (plz find in attachment) by fallowing your instructions but some errors during Initialization. <b>The First encounter was in x nn whose output is as fallow<br>
</b><br>Program input is: "2 "<br><br> specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]<br> DSTMAX: 20.0000000000000 <br> NAMED ATOM: Bi1 Z changed to IATNR+999 to determine equivalency<br>
WARNING: JRJ of atom 1 is even: 0<br> CHANGE it to ODD number !!!!<br> NAMED ATOM: Se1 Z changed to IATNR+999 to determine equivalency<br> WARNING: JRJ of atom 2 is even: 0<br>
CHANGE it to ODD number !!!!<br> NAMED ATOM: Se2 Z changed to IATNR+999 to determine equivalency<br> WARNING: JRJ of atom 3 is even: 0<br> CHANGE it to ODD number !!!!<br><br> ERROR !!!!!!!!!!!!!!!<br>
RMT( 1)= NaN AND RMT( 3)= NaN<br> SUMS TO NaN GT NNN-DIST= 0.77799<br><br> ERROR !!!!!!!!!!!!!!!<br> RMT( 2)= NaN AND RMT( 3)= NaN<br> SUMS TO NaN GT NNN-DIST= 0.87098<br><br> ERROR !!!!!!!!!!!!!!!<br>
RMT( 3)= NaN AND RMT( 1)= NaN<br> SUMS TO NaN GT NNN-DIST= 0.77799<br>NN ENDS<br>0.033u 0.007s 0:00.04 75.0% 0+0k 0+184io 0pf+0w<br><br><br></div><b>I proceeded by ignoring this message and the second error occurred in dstart, which is <br>
</b><br><br>Commandline: x dstart<br>Program input is: ""<br><br>forrtl: severe (24): end-of-file during read, unit 81, file /home/mas/WIEN2k/test/Bi2Se3/test/1/1.rsp<br>Image PC Routine Line Source <br>
dstart 00000000004BAF6A Unknown Unknown Unknown<br>dstart 00000000004B9AE5 Unknown Unknown Unknown<br>dstart 0000000000467B96 Unknown Unknown Unknown<br>
dstart 00000000004326C6 Unknown Unknown Unknown<br>dstart 0000000000431E39 Unknown Unknown Unknown<br>dstart 0000000000446653 Unknown Unknown Unknown<br>
dstart 000000000040F517 init_ 96 init.f<br>dstart 000000000040E3BD MAIN__ 9 dstart.f<br>dstart 00000000004035FC Unknown Unknown Unknown<br>
libc.so.6 0000003A7682169D Unknown Unknown Unknown<br>dstart 00000000004034F9 Unknown Unknown Unknown<br>0.000u 0.001s 0:00.05 0.0% 0+0k 2424+16io 10pf+0w<br>error: command /usr/local/codes/wien/v.11/dstart dstart.def failed<br>
<br></div>Kindly do help me tackle these issues. <br></div>I'll be grateful for your guidance.<br><div><div><div><div><br></div><div>Best Regards<br></div><div>Naseem Hassan <br></div><div><div><div><br></div></div>
</div></div></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Feb 11, 2014 at 3:51 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
copy-paste into mail format has introduced some spaces that should not be there. Otherwise, this structure file is fine.<br>
<br>
Either compare this file with one that is working, and remove the extra spaces (all dots should be a the required positions, etc.), or generate a new structure file by w2web using the lattice parameters and coordinates of that example file as input.<br>
<br>
Stefaan<br>
<br>
<br>
On 11/02/2014 11:32, Naseem Hassan wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Respected Seniors<br>
<br>
I want to use the structure file mentioned by Dr. Steffan on the wien2k<br>
mailing list. The link is<br>
<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016321.html" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/pipermail/wien/2012-<u></u>February/016321.html</a><br>
<br>
<br>
When I copy and paste the text from file to my case.struct file then a<br>
totally messed up structure file is generated. I tried to properly<br>
format the structure file but the error persist. Kindly suggest How can<br>
I use this structure file provided by Dr. Steffan. Am I doing the<br>
formatting wrong or version is different ? I tried to avoid the mailing<br>
list and did found the proper structure file but a simple but strange<br>
issue is stopping me from using it. If possible Kindly someone try and<br>
send the proper structure file.<br>
<br>
Looking for a Kind response<br>
Best Regards<br>
Naseem<br>
<br>
<br>
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