[Wien] nnn too small

[Laurence Marks]

As the code suggests, change dlimit & dstmax, e.g. enter

2 1.d-5 20

(not "2").

I am 98% certain this will remove the issue.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
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Co-Editor, Acta Cryst A


On Aug 2, 2017 06:35, "afiq radzwan" <afiqradzwan1992 at gmail.com> wrote:

Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I
have problem with initialization after constructing supercell. I am trying
to increase the unit cell up to 6 unit in z direction  and I got these on
my terminal for x nn:

specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about
  1.d-5, 20)]
2
 DSTMAX:   236.739035100000
 iix,iiy,iiz          12          33           2   264.097296000000
   246.526698000000        426.556820000000
 nnn too small
0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w


But everything is okay with 5 unit cell. Is it an error? and how to fix it?


I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages,
but I couldn't solve my problem.


Thanks and regards


Afiq Radzwan,
Doctor of philosophy(Physics) candidate
Department of Physics,
Faculty of Science,
Universiti Teknologi Malaysia,
81310 UTM Johor Bahru, JOHOR,
Malaysia <+60%2011-1210%208576>
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