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
(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 <tel:+60%2011-1210%208576>
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--
P.Blaha
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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