<div dir="ltr"><div><div>Dear Sir <br><br></div>I really thank Dr. Stefaan and You for
your kind support. I actually I did emailed two time on mailing list but
it did not appear probably due to attachments (or I irritate too much
:) ). I will
definitely compare your structure. <br>
<br></div>Thank you Dr. Steffan and Dr. Gavin</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Feb 11, 2014 at 6:32 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>
Many problems:<br>
<br>
* c lattice parameter 4 instead of 54...?<br>
* NPT= 0 ?<br>
* R0 = 0 ?<br>
* dots of RMT and Z at wrong positions ?<br>
* ...<br>
<br>
Don't try to make structure files entirely manually. Use StructGen from w2web or makestruct_lapw at the command line instead.<br>
<br>
Stefaan<br>
<br>
<br>
<br>
On 11/02/2014 14:16, Naseem Hassan wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Respected Sir Steffan,<br>
<br>
Thank you for looking into this matter. I made the structure file (plz<br>
find in attachment) by fallowing your instructions but some errors<br>
during Initialization. *The First encounter was in x nn whose output is<br>
as fallow<br>
*<br>
Program input is: "2 "<br>
<br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit<br>
(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>
*I proceeded by ignoring this message and the second error occurred in<br>
dstart, which is<br>
*<br>
<br>
Commandline: x dstart<br>
Program input is: ""<br>
<br>
forrtl: severe (24): end-of-file during read, unit 81, file<br>
/home/mas/WIEN2k/test/Bi2Se3/<u></u>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/<u></u>dstart dstart.def failed<br>
<br>
Kindly do help me tackle these issues.<br>
I'll be grateful for your guidance.<br>
<br>
Best Regards<br>
Naseem Hassan<br>
<br>
<br>
<br>
On Tue, Feb 11, 2014 at 3:51 PM, Stefaan Cottenier<br>
<<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a> <mailto:<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@<u></u>ugent.be</a>>> wrote:<br>
<br>
<br>
copy-paste into mail format has introduced some spaces that should<br>
not be there. Otherwise, this structure file is fine.<br>
<br>
Either compare this file with one that is working, and remove the<br>
extra spaces (all dots should be a the required positions, etc.), or<br>
generate a new structure file by w2web using the lattice parameters<br>
and coordinates of that example file as input.<br>
<br>
Stefaan<br>
<br>
<br>
On 11/02/2014 11:32, Naseem Hassan wrote:<br>
<br>
Respected Seniors<br>
<br>
I want to use the structure file mentioned by Dr. Steffan on the<br>
wien2k<br>
mailing list. The link is<br>
<a href="http://zeus.theochem.tuwien." target="_blank">http://zeus.theochem.tuwien.</a>__<a href="http://ac.at/pipermail/wien/2012-__February/016321.html" target="_blank"><u></u>ac.at/pipermail/wien/2012-__<u></u>February/016321.html</a><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<br>
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<br>
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<br>
mailing<br>
list and did found the proper structure file but a simple but<br>
strange<br>
issue is stopping me from using it. If possible Kindly someone<br>
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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