I would suggest to explore 'x kgen -fbz'
According to the UG: -fbz -> runs kgen and generates a full mesh in the BZ
Possibly, it will help to avoid editing of the structure file.
Oleg
On 13-06-13 2:36 AM, wasim raja Mondal wrote:
Hi Madhav
I can generate 64 k-points in klist but in that case *.win file will not
be generated because it is telling 10-kpoints for band structure
calculation. If band structure k-points are more than 64, I can generate
64 k-point and create win file also. I am talking about SrVO3 example.
May be I am wrong, not an expert For generation you can do following thing:
In the lower part, put 1 instead of 12 in number of symmetry operation.
Just above 1 you have following in your ksym.
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
Make this as following:
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
In tha last part
..........................
.......................
.......................
I think this lines you have deleted. Keep this line as it is.
I am also waiting for some expert comment.
Regards
wasim
On Thu, Jun 13, 2013 at 11:55 AM, Madhav Ghimire <ghimire....@gmail.com
<mailto:ghimire....@gmail.com>> wrote:
Dear wasim,
Thanks for the immediate response.
Keeping your second point in mind, I regenerated the subdirectory
with case.ksym.
The structure file generated by wien2k reads 12 symmetry for my
studied fcc system as shown below:
ba2naoso6
F 4 25_F
RELA
15.660167 15.660167 15.660167 90.000000 90.000000 90.000000
ATOM 1: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 2 ISPLIT= 2
1: X=0.75000000 Y=0.75000000 Z=0.75000000
Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
Na NPT= 781 R0=.000100000 RMT= 2.14 Z: 11.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Os NPT= 781 R0=.000005000 RMT= 1.86 Z: 76.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.22566000 Y=0.00000000 Z=0.00000000
MULT= 6 ISPLIT=-2
-4: X=0.77434000 Y=0.00000000 Z=0.00000000
-4: X=0.00000000 Y=0.22566000 Z=0.00000000
-4: X=0.00000000 Y=0.77434000 Z=0.00000000
-4: X=0.00000000 Y=0.00000000 Z=0.22566000
-4: X=0.00000000 Y=0.00000000 Z=0.77434000
O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
12 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
..........................
.......................
.......................
Then I replaced 12 with 1 symmetry operation in case.ksym file. This
generates 47 kpoints (instead of 64).
It seems very complicated.
Let's expect some expert response too.
Thanks .
Request: Pls see if you can generate 64 kpoints using the above
structure.
Best regards
Madhav
On Thu, Jun 13, 2013 at 2:31 PM, wasim raja Mondal
<wasimr.mon...@gmail.com <mailto:wasimr.mon...@gmail.com>> wrote:
Hi Madhav
Thanks for taking part in this discussion. The following four
thing should be noticed:
(1) For the generating of *.nkp file, after running Write_win,
one has to run wannier90.x - -pp subdir which will creat the
*.nnkp file if you have used prepare_w2w case subdir. This is
not mentioned in the user guide. only wannier90.x will not work.
This is a small thingh. But it creates lot of tension in the
first time user mind like me.
(2) Before running init_w2w, one hast to do subdir.sym file. In
the file one has to set number of symmetry operation is 1 and
first operation has to to be identity. This is discussed by
phillip in the wien2k forum and in the UG also. I think this
symmetry is strongly related with k-points generation. I may be
wrong.
(3) I am felling that we are generating k-points in the
init_w2w, which is showing the number of k-points for LAPW
computation. There is previous generated k-points also which is
called k-points for band structure calculation. The number
k-points for LAPW should be less than the number of k-point for
band structure k-point. In this point I may be completely wrong.
I want some experts comment on that.
(4)If third point is right, than one has to increase the number
of k-point in the band structure . In this point I am struggling
at the moment. For example I have run SrVO3 example in wien2k.
In the scf I have used 8000 k-points. In the band structure
calculation I have generated k-points in the simple cubic not
with xcrysden. In the init_w2w run, it is showing 10 k-points
for band structure calculation. Now the point is that how can I
increase the k-point for band structure calculation?
Regards
wasim
On Thu, Jun 13, 2013 at 10:30 AM, Madhav Ghimire
<ghimire....@gmail.com <mailto:ghimire....@gmail.com>> wrote:
Dear wien2wannier users & experts,
Let me add my problem too in Wasim's mail:
I am facing problems in generating case.nnkp files from
wien2wannier even for a simple perovskites with fcc structure:
Starting from init_w2w, I follow all the steps given in
userguide. It generates the case.win file but not the
case.nnkp. On the case.error file I found:
Wannier90: Execution started on 13Jun2013 at 13:16:19
Exiting.......
Error: Wrong number of lines in block kpoints
From the above information I understand that case.nnkp
could not be generated due to inconsistent kpoints:
For confirmation I performed the test calculation of SrVO3
separately and noted the same error.
When I looked on the test examples of SrVO3 given in source
code:
There exist two files debug.klista and debug.klistb. For
bandstructure calculation with Wien2k, debug.klista file
with shift k-mesh having only 10 kpoints in Irreducible
Brillouin zone generated with 4x4x4 were used. Whereas for
wien2wannier calculations, debug.klistb file were used which
was also generated using 4x4x4 but corresponding to total of
64 points in full BZ.
(a) What is the reason for different k-points in wien2k
bandstructure calculations and wien2wannier
(b) While running init_w2w and selecting kgen 4x4x4, the
total k-points is only 13 [not 64]. Why?
(c) How to generate 64 or 1000 k-points from init_w2w when
4x4x4 or 10x10x10 were selected.
I will be very glad for your good response to solve this issue.
Thanks in advance
Madhav Ghimire
NIMS
---------------------
On Thu, Jun 13, 2013 at 4:35 AM, wasim raja Mondal
<wasimr.mon...@gmail.com <mailto:wasimr.mon...@gmail.com>>
wrote:
Hi oleg
I solved the problem. I am first time using this.
Thats why I wanted some help. correct me if I am wrong.
According to me the reason of the errors are following :
(1) There was NaN . This was my mistake. I have not
given the k-path. I donot think it is related to any
bug. I have given k-mesh. Now Nan is not coming.
(2) when some body is doing init_w2w, "*.win" file is
automatically created. In the *.win file it is selecting
hr_plot=true. which should be commented out initially.
(3)In UG, in the init_w2w section (quick start), it is
written after write_win, run wannier90.x. with this you
one cannot create *.nnkp file which is the aim of the
this preliminary run. One should run wannier90.x --pp
(subdir). then it will create the *.nnkp file.
(4) In the Ug, it is written w2w caes. It should be
subdir. Because we are doing prepare_w2w caes subdir.
(5) To get the hr_dat file, you at last uncomment the
hr_plot=true and make one final run with all the
necessary file.
wannier90.x subdir
Still I have some doubt about the k-point. I am trying
this. But with 2 2 2 k-point I am able to generate the
hr_dat file.
Regards
wasim
On Wed, Jun 12, 2013 at 10:34 PM, wasim raja Mondal
<wasimr.mon...@gmail.com
<mailto:wasimr.mon...@gmail.com>> wrote:
Hi oleg
Thanks.
On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel
<oru...@lakeheadu.ca <mailto:oru...@lakeheadu.ca>>
wrote:
Dear Elias,
Thank you for the reply.
Here is one more guess: mixed units in the
provided *win
The following line (begin unit_cell_cart, ang)
suggests [Angstr] units, whereas the numbers are
definitely in [Bohr].
Latter (begin atoms_cart), the atomic positions
appear in [A].
Thank you
Oleg
P.S. I am particularly interested in
wien2wannier because it works with BerryPI for
polarization calculation. We did not have a
problem with BaTiO3 and other perovskite
structures. However, I should admit that we stop
at w2w and do not proceed with wannier90.
On 12/06/2013 11:47 AM, Elias Assmann wrote:
Dear Oleg,
On 06/12/2013 04:11 PM, Oleg Rubel wrote:
I am certainly not an expert in w2w, but
I noticed some "NaN" in the
kpoint_path. This is usually not a good
sign. Is it normal?
Good catch, but that cannot explain the
error as reported.
These NaNs are in fact due to a bug in
write_win (sorry!). It will be
fixed in the next wien2wannier version,
until then it is probably best
to put in the right coordinates by hand.
In any case, the actual Wannier projection
should be independent of
these NaNs. I expect them to show up only
in the band structure
(“_band.dat”), but I am not sure exactly how.
Elias
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