[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
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuka17 at mail.ru (office), lyuka17 at gmail.com (home)
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 3.png
Type: image/png
Size: 14234 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180226/f953db2c/attachment.png>
More information about the Wien
mailing list