Your struct file works nicely with WIEN2k_17. Update your wien2k.

Note: you must follow the suggestions of sgroup ! (inversion)

(PS: do you really need such a thick slab ???
for such a large cell you should use larger, carefully selected RMTs and you will need a powerful cluster with many cores using mpi)

On 08/02/2017 01:35 PM, afiq radzwan 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
  1.d-5, 20)]
 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 <tel:+60%2011-1210%208576>

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