Dear Gerhard,
We seems to have solved the issue with compatibility issue between BerryPI
and WIEN2WANNIER 0.96.(Thanks to Elias for his comments on case.klist_w90)
We have released a newer version of BerryPI (Version 1.0) which is
compatible with both WIEN2K12.1 and WIEN2WANNIER 0.96. This
On 06/12/2013 09:35 PM, wasim raja Mondal wrote:
(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.
Okay. There is a bug like that in write_win (where under some
circumstances reading of
On 06/13/2013 07:31 AM, wasim raja Mondal wrote:
(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
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
F4 25_F
RELA
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
Dear Wasim,
Thank you so much.
It worked perfectly well.
Best regards.
Madhav
On Thu, Jun 13, 2013 at 3:36 PM, wasim raja Mondal
wasimr.mon...@gmail.comwrote:
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
...@lakeheadu.ca]
Gesendet: Mittwoch, 12. Juni 2013 18:05
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] wien2wannier error
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
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
, 12. Juni 2013 18:05
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] wien2wannier error
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
]
Gesendet: Mittwoch, 12. Juni 2013 18:05
An: w...@zeus.theochem.tuwien.ac.**at wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] wien2wannier error
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
-boun...@zeus.theochem.tuwien.ac.at]quot;
im Auftrag von quot;Oleg Rubel [oru...@lakeheadu.ca]
Gesendet: Mittwoch, 12. Juni 2013 18:05
An: w...@zeus.theochem.tuwien.ac.**at wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] wien2wannier error
Dear Elias,
Thank you for the reply.
Here is one
Dear Wasim,
On 06/12/2013 12:09 PM, wasim raja Mondal wrote:
I have written wien2wannier mail. But I didnot get any reply. So
It is surely not my place to dispense personal advice, but ... Maybe you
should be a little more patient? You wrote me two e-mails *yesterday*
to
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?
Oleg
On 12/06/2013 6:09 AM, wasim raja Mondal wrote:
Dear experts
I have written wien2wannier mail. But I didnot get any reply. So
I am writting wien2k
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?
Oleg
On 12/06/2013 6:09 AM, wasim raja Mondal wrote:
Dear experts
I have written wien2wannier mail. But I didnot get any reply. So
I am writting wien2k
Hi Rubel
Thanks for your support. I am trying. If I will get success I will let know.
Regards
wasim
On Wed, Jun 12, 2013 at 7:41 PM, Oleg Rubel oru...@lakeheadu.ca 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
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
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
Hi oleg
Thanks.
On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel 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
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
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
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
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