[Wien] Extra vertical lines -- very strange template for hcp!

Lyudmila Dobysheva lyuka17 at mail.ru
Mon Feb 26 09:34:05 CET 2018


24.02.2018 22:05, Gavin Abo wrote:
> I quickly created a WIEN2k 17.1 test case (as shown below) and believe I 
> have reproduced the issue.

I do not have under hand files or structure to look more deeper, but 
having a look at the template for hcp some questions arise:
1. I see a kind of a kink in the M point from M to K. I'd say that such 
a kink may do some artificial things in a picture.
GAMMA         0    0    0   40  2.0-0.5 1.5       Template for hcp
               1    0    0   40  2.0
...           9    0    0   40  2.0
SIGMA        10    0    0   40  2.0
              11    0    0   40  2.0
...          17    0    0   40  2.0
              18    0    0   40  2.0
              19    0    0   40  2.0
M            20    0    0   40  2.0   <---
              29    2    0   60  2.0   <---kink!
              28    4    0   60  2.0
              27    6    0   60  2.0
              26    8    0   60  2.0
              25   10    0   60  2.0
              24   12    0   60  2.0
              23   14    0   60  2.0
              22   16    0   60  2.0
              21   18    0   60  2.0
K            20   20    0   60  2.0
              19   19    0   60  2.0
...          11   11    0   60  2.0
LAMBDA       10   10    0   60  2.0

2. When I look at a standard hcp picture (see in attachment) it seems to 
me that between points M and K there should be
M            20    0    0   40  2.0
              20    2    0   60  2.0
              20    4    0   60  2.0
              20    6    0   60  2.0
              20    8    0   60  2.0
              20   10    0   60  2.0
              20   12    0   60  2.0
              20   14    0   60  2.0
              20   16    0   60  2.0
              20   18    0   60  2.0
K            20   20    0   60  2.0

Maybe this is only my version? WIEN2k_17.1 (Release 30/6/2017)

Best wishes
Lyudmila Dobysheva
------------------
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
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