No subject

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.mondal at 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=3Dtrue. which should b=
e
> 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 ar=
e
> doing prepare_w2w  caes subdir.
>
> (5) To get the hr_dat file, you at last uncomment the hr_plot=3Dtrue 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.mondal at gmail.com> wrote:
>
>> Hi oleg
>>    Thanks.
>>
>>
>> On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel <orubel at 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 Ba=
TiO3
>>> and other perovskite structures. However, I should admit that we stop a=
t
>>> 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
>>>> (=93_band.dat=94), but I am not sure exactly how.
>>>>
>>>>      Elias
>>>>
>>>> ______________________________**_________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.=
theochem.tuwien.ac.at/mailman/listinfo/wien>
>>>> SEARCH the MAILING-LIST at:
>>>> http://www.mail-archive.com/**wien@zeus.theochem.tuwien.ac.**
>>>> at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac=
.at/index.html>
>>>>
>>> ______________________________**_________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.t=
heochem.tuwien.ac.at/mailman/listinfo/wien>
>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
>>> wien at zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.co=
m/wien at zeus.theochem.tuwien.ac.at/index.html>
>>>
>>
>>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>

--001a11c302526380d804df020354
Content-Type: text/html; charset=windows-1252
Content-Transfer-Encoding: quoted-printable

Dear wien2wannier users & experts,<br>=A0=A0=A0=A0=A0 Let me add my pro=
blem too in Wasim's mail:<br>=A0=A0=A0=A0 <br>I am facing problems in g=
enerating case.nnkp files from wien2wannier even for a simple perovskites w=
ith fcc structure:<br>
Starting from init_w2w, I follow all the steps given in userguide. It gener=
ates the case.win file but not the case.nnkp. On the case.error file I foun=
d:<br><br>Wannier90: Execution started on 13Jun2013 at 13:16:19<br>=A0Exiti=
ng.......<br>
=A0Error: Wrong number of lines in block kpoints<br><br>From the above info=
rmation I understand that case.nnkp could not be generated due to inconsist=
ent kpoints:<br><br>For confirmation I performed the test calculation of Sr=
VO3 separately and noted the same error.=A0 <br>
<br>When I looked on the test examples of SrVO3 given in source code:<br>Th=
ere exist two files debug.klista and debug.klistb. For bandstructure calcul=
ation with Wien2k, debug.klista file with shift k-mesh having only 10 kpoin=
ts in Irreducible Brillouin zone generated with 4x4x4 were used. Whereas fo=
r wien2wannier calculations, debug.klistb file were used which was also gen=
erated using 4x4x4 but corresponding to total of 64 points in full BZ. <br>
<br>(a) What is the reason for different k-points in wien2k bandstructure c=
alculations and wien2wannier<br>(b) While running init_w2w and selecting kg=
en 4x4x4, the total k-points is only 13 [not 64]. Why?<br>(c) How to genera=
te 64=A0 or 1000 k-points from init_w2w=A0 when 4x4x4 or 10x10x10 were sele=
cted.<br>
<br>I will be very glad for your good response to solve this issue.<br>Than=
ks in advance<br>Madhav Ghimire<br>NIMS<br>---------------------<br><br><br=
><div class=3D"gmail_quote">On Thu, Jun 13, 2013 at 4:35 AM, wasim raja Mon=
dal <span dir=3D"ltr"><<a href=3D"mailto:wasimr.mondal at gmail.com" target=
=3D"_blank">wasimr.mondal at gmail.com</a>></span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><div dir=3D"ltr"><div><div><div><div><div><d=
iv><div><div>Hi oleg<br><br></div>=A0I solved the problem.=A0 I am first ti=
me using this. Thats why I wanted some help.=A0 correct me if I am wrong. A=
ccording to me the reason of the errors are following :<br>

<br></div>(1) There was NaN . This was my mistake. I have not given the k-p=
ath. I donot think it is related to any bug. I have given k-mesh. Now Nan i=
s not coming.<br><br></div>(2) when some body is doing init_w2w, "*.wi=
n" file is automatically created. In the *.win file it is selecting hr=
_plot=3Dtrue. which should be commented out initially.<br>

<br></div>(3)In UG, in the init_w2w section (quick start), it is written af=
ter 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.<br>

<br></div>(4) In the Ug, it is written w2w caes. It should be subdir. Becau=
se we are doing prepare_w2w=A0 caes subdir.<br><br></div>(5) To get the hr_=
dat file, you at last uncomment the hr_plot=3Dtrue and make one final run w=
ith all the necessary file.<br>

</div>=A0=A0=A0=A0=A0=A0 wannier90.x subdir<br><br><br><br></div>Still I ha=
ve 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.<br><div><div><div><div><div><div><br>=
<br><div>

Regards<span class=3D"HOEnZb"><font color=3D"#888888"><br></font></span></d=
iv><span class=3D"HOEnZb"><font color=3D"#888888"><div>wasim<br></div><div>=
<br><br><br><br><br><br></div></font></span></div></div></div></div></div><=
/div>
</div><div class=3D"HOEnZb"><div class=3D"h5"><div class=3D"gmail_extra"><b=
r><br><div class=3D"gmail_quote">On Wed, Jun 12, 2013 at 10:34 PM, wasim ra=
ja Mondal <span dir=3D"ltr"><<a href=3D"mailto:wasimr.mondal at gmail.com" =
target=3D"_blank">wasimr.mondal at gmail.com</a>></span> wrote:<br>

<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><div dir=3D"ltr"><div>Hi oleg<br></div>=A0=
=A0 Thanks.<br></div><div><div><div class=3D"gmail_extra"><br>
<br><div class=3D"gmail_quote">On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel =
<span dir=3D"ltr"><<a href=3D"mailto:orubel at lakeheadu.ca" target=3D"_bla=
nk">orubel at lakeheadu.ca</a>></span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex">Dear Elias,<br>
<br>
Thank you for the reply.<br>
<br>
Here is one more guess: mixed units in the provided *win<br>
<br>
The following line (begin unit_cell_cart, ang) suggests [Angstr] units, whe=
reas the numbers are definitely in [Bohr].<br>
<br>
Latter (begin atoms_cart), the atomic positions appear in [A].<br>
<br>
<br>
Thank you<span><font color=3D"#888888"><br>
Oleg<br>
</font></span><br>
P.S. I am particularly interested in wien2wannier because it works with Ber=
ryPI for polarization calculation. We did not have a problem with BaTiO3 an=
d other perovskite structures. However, I should admit that we stop at w2w =
and do not proceed with wannier90.<div>


<div><br>
<br>
<br>
On 12/06/2013 11:47 AM, Elias Assmann wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex">
Dear Oleg,<br>
<br>
On 06/12/2013 04:11 PM, Oleg Rubel wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex">
I am certainly not an expert in w2w, but I noticed some "NaN" in =
the<br>
kpoint_path. This is usually not a good sign. Is it normal?<br>
</blockquote>
<br>
Good catch, but that cannot explain the error as reported.<br>
<br>
These NaNs are in fact due to a bug in write_win (sorry!). =A0It will be<br=
>
fixed in the next wien2wannier version, until then it is probably best<br>
to put in the right coordinates by hand.<br>
<br>
In any case, the actual Wannier projection should be independent of<br>
these NaNs. =A0I expect them to show up only in the band structure<br>
(=93_band.dat=94), but I am not sure exactly how.<br>
<br>
=A0 =A0 =A0Elias<br>
<br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
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eus.theochem.tuwien.ac.<u></u>at</a><br>
<a href=3D"http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=
=3D"_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien<=
/a><br>
SEARCH the MAILING-LIST at:<br>
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x.html" target=3D"_blank">http://www.mail-archive.com/<u></u>wien at zeus.theo=
chem.tuwien.ac.<u></u>at/index.html</a><br>
</blockquote>
______________________________<u></u>_________________<br>
Wien mailing list<br>
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=3D"_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien<=
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chive.com/<u></u>wien at zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
</div></div></blockquote></div><br></div>
</div></div></blockquote></div><br></div>
</div></div><br>_______________________________________________<br>
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<br></blockquote></div><br>

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