Now that you mention it:
Erland, the K_POINTS card makes no sense.
Either you want to give a path from one point to another, than you
have to use K_POINTS {crystal_b} or you specify them using
K_POINTS {crystal} but then you have to give the points explicitly.
In the former case, the last point gets a "weight" of 1 as there is
no additional point.
Regards
Thomas
Zitat von Manu Hegde <[email protected]>:
looks like K-point units, please double check it.
Manu
On Sun, Apr 29, 2018 at 1:58 PM, Dr. Thomas Brumme <
[email protected]> wrote:
Dear Erland (?)
In the last line of your Cu.bands.in it should be "0 0 0 1" as
there is no additional point, but I don't know if this is the
origin of your problem. If not, we need more information, e.g.,
the version you're using, maybe part of the output (especially
with respect to the point above).
And please, read the posting guidelines:
http://www.quantum-espresso.org/forum#1.0
Especially these points:
"Remember that even experts cannot guess where a problem lies in
the absence of sufficient information. One piece of information
that must always be provided is the version number you are using."
"Sign your post with your name and affiliation."
Cheerio
Thomas
Zitat von Erland Rachmad <[email protected]>:
Dear users,
I tried to do some band calculations of Copper for learning. I have ran
scf
and then bands calculation but whenever I tried plotband it always display
dot without any line (I attach the .ps output file). How do I fix this?
For
the K_POINTS, I specify G-X-W-K-G-L-U-W-L-K|U-X for FCC path.
--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: [email protected]
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