Hello ???, [no affiation, not even name;
http://www.quantum-espresso.org/forum/#1.0, "Sign your post with your name and
affiliation."]
Adding to the comment of Ridwan Agbaoye, I also agree that I did not
fully understand for what you meant; I would at least specify the units of
the k points in the calculation of the bands. Maybe you mean why no
symmetries are found to each band (or, all bands have the simple
representation 'A'), or that there are no degeneracies in the bands?
To start with, did you look at the output of the self-consistent run? I
tried your file (with reduced number of k points, to make it faster), and
I see
2 Sym. Ops., with inversion, found
I would have expected to see more, maybe there is a reason to that?
Further down,
-----------------------------------------------------------------------------
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.07295436 0.11942494 93.95848463
atom 2 type 2 force = -3.83545650 9.13148686 -74.40161511
atom 3 type 2 force = -0.07295436 -0.11942494 -93.95848463
atom 4 type 2 force = 3.83545650 -9.13148686 74.40161511
atom 5 type 1 force = 6.08077747 -11.27416034 -50.44274724
atom 6 type 1 force = -6.08077747 11.27416034 50.44274724
Total force = 185.313058 Total SCF correction = 0.000351
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=********
1.36208034 0.77578489 -0.05878813 200368.90 114121.88 -8648.03
0.77578489 2.34432579 0.10345704 114121.88 344862.17 15219.05
-0.05878813 0.10345704 4.69893799 -8648.03 15219.05 691237.53
-----------------------------------------------------------------------------
These are astronomically large values, something must be wrong in your
structure. Did you try to visualise your initial structure? (keyword
"XCrysDen", for example) They look wrong to me - maybe you got confused
with the default units of the coordinates in 'pw.x'? Going to crystal
coordinates looks more like it (there are also more symmetries, which
usually means more physical structure). Still the atoms look to be very
close - do you know what the units of length are when specifying
'celldm()'? I tend to use 'a'/'b'/'c' for this reason - even if the
meaning of 'celldm(2:6)' is different.
Maybe those will help; after that I would still spend some time trying
to understand what is the _expected_ symmetry group, and why you might
have fewer symmetries than that (some further hint: "verbosity = 'high'"
to have more output, also including longer output of the symmetry
operations; and then the number of digits for the coordinates).
And after these exercises, I wonder why you have coordinates 0.36 for a
kpoints - is quite close to 1/3 though... ;)
Good Luck and Happy QE'ing,
apsi
PS^1 I still do not understand why people want to run hexagonal cell with
laterally shifted k points in self-consistent calculations. :) Well, up
to them
PS^2 I consider using "outdir = '.'" quite confusing, I would recommend
you to use some specific directory (my favourite choice is './scratch/',
which on computers with a dedicated/faster disc space is a symbolic link
to that file system)
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Thu, 5 May 2016, mp...@ncsu.edu wrote:
Hi,
I am trying to calculate the band structure of tungsten sulfide. Aattachments
are my input files. I input these
commands:
pw.x <ws2.cry.scf.in> ws2.cry.scf.out
pw.x <ws2.cry.band.in> ws2.cry.band.out
bands.x <ws2.cry.bands.in> ws2.cry.bands.out
I understand my k path in the second input file in not symmetric, and I am
learning how to generate a symmetric path.
But to my surprise, the k points in file ws2cry.dat have nothing to do with the
k points in the second input file. I
tried to modify the k points for both input files for multiple times, and I
found the k points of ws2cry.dat depends on
the first input file only, with some additionally points generated by ESPRESSO
to satisfy symmetry. Besides, there are
26 bands in ws2cry.dat, which is different from my setting where nbnd = 28.
I tried the band structure of fcc Cu before, and the k points in my dat file
are identical with those in the band input
file. I do not understand why it does not work for ws2.
I am a beginner, and I really need your help. Please forgive me if you think my
questions are too silly.
Thank you for your help, and I am really looking forward to your reply.
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