pe it will help
Oleg
From: Wien on behalf of shahrbano
rahimi
Sent: Friday, April 16, 2021 13:18
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] WIEN2WANNIER
Dear all,
Is the following version of the Wannier90 interfaced to the Wien2k by the
WIEN2WANNIER?
https://iopscience.iop
Dear all,
Is the following version of the Wannier90 interfaced to the Wien2k by the
WIEN2WANNIER?
https://iopscience.iop.org/article/10.1088/1361-648X/ab51ff/meta
Thank you for your kind attention to this matter.
Best Regards,
Shahrbano Rahimi
___
Wien ma
Dear all,
I am trying to calculate Wannier functions for NiO with wien2wannier and
wannier90. I use the attached struct file, which uses hexagonal coordinates. I
think this choice of coordinates will make the interpretation of dxy, dxz,
a bit confusing, since the lattice vectors A, B, C do
Regarding your question 1) below, yes, it is necessary to add the -up
and -dn to the "x w2w -so" command as the Wien2Wannier 2.0 User’s Guide
says on page 5:
"Note: it does not make sense to run x w2w -so without either -up or -dn;"
Regarding your question 2) below, in the thread of posts for
Dear wien2k users and developer
I have a question regarding to wien2wannier with soc, but without sp.
I found the work flow in Wien2wannier user guide for spin-orbit coupling :
$ prepare_w2wdir W
$ init_w2w -up
...
> findbands -so -all -1 1 (13:30:56)
> write_inwf -f W (13:31:01)
...
> minim
FYI, write_inwf_lapw in WIEN2k 17.1 should be from version 1 of
wien2wannier. If you want write_inwf_lapw from the version 2 of
wien2wannier. You may download and install it [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html
].
On 12/31/2017 9:10 AM, Oleg Rubel wro
The wien2wannier comes with wien2k, but the wannier90 does not. It is,
however, straightforward to install wannier90.
Thanks
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email
Dear wien2k users,
I am running my calculation with wien 17, I just want to know if wien2wannier
and also wannier 90 are implemented in wien2k17 or they should be downloaded
and installed separately?
BestSahraii
___
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Wien@z
Hello Jianpeng,
> I don't understand why in GaAs including spin-orbit coupling would induce
> such big changes in the MLWFs. But anyway, it is probably what it is.
I fully share your discomfort. During the Workshop last week, symmetry-adapted
WFs were mentioned, but I do not have experience wit
Hi Oleg,
I don't understand why in GaAs including spin-orbit coupling would induce
such big changes in the MLWFs. But anyway, it is probably what it is.
My purpose is to extract some Kondo coupling parameters between the Ce 4f
and 5d states. In my case, it may be important to generate atomic-orb
Hello Jianpeng,
> As to difference between the Wannier centers with and without SOC: did you
> carry out maximal localization procedure in both cases (with and without SOC)?
Yes, I did optimization in both cases.
> What if you simply do a single-step projection, i.e., set num_iter=0 ?
I do not
Hi Oleg,
Thanks for testing the procedures on GaAs. As to difference between the
Wannier centers with and without SOC: did you carry out maximal
localization procedure in both cases (with and without SOC)? What if you
simply do a single-step projection, i.e., set num_iter=0 ? Then the
projected lo
Dear Jianpeng:
I applied your procedure to WF in zinc-blende GaAs. Your procedure works. I had
to do two extra steps
$ cp wannier.inwf wannier.inwfup
$ cp wannier.inwf wannier.inwfdn
before running
$ x w2w -so -up
$ x w2w -so -dn
The projections are:
begin project
Dear WIEN2k users and developers,
I am using wien2wannier to generate a tight-binding model for some
rare-earth compound including Ce. Both spin-orbit coupling and
spin-polarization have been included in my calculation. The following is my
workflow:
1) Finish a scf calculation, then prepare_w2wd
I've corrected the version on the web. Just download SRC.tar.gz.
It also contains a small fix for all run*_lapw scripts (VERSION in scf
files corrected).
On 12/15/2016 08:44 PM, Elias Assmann wrote:
Dear Kefeng Wang,
On 12/15/2016 06:01 PM, Kefeng Wang wrote:
2. Then I run “init_w2w –
eochem.tuwien.ac.at] im Auftrag von Elias
Assmann [elias.assm...@gmail.com]
Gesendet: Freitag, 16. Dezember 2016 06:56
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] wien2wannier with SOC in WIEN2k 16.1
On 12/15/2016 10:13 PM, Kefeng Wang wrote:
> Thanks a lot for your help and explan
On 12/15/2016 10:13 PM, Kefeng Wang wrote:
> Thanks a lot for your help and explanation. With the new script
> write_inwf_lapw, everything works fine now.
Great.
> ->For this one, the exact error message is “recommended file
> ‘GaAs.spaghetti_ene’ not found (will continue)”. But it does not affe
Dear Elias,
Thanks a lot for your help and explanation. With the new script
write_inwf_lapw, everything works fine now.
> 1. Then I run *prepare_w2wdir WANN, but this command cannot
> recognize Case.spaghettiup_ene and Case.Spaghettidn_ene file,
> instead it shows "cannot find spa
On 12/15/2016 06:01 PM, Kefeng Wang wrote:
> 2. Then I run “init_w2w –up”, after k mesh (10 10 10) and find
> band, “write_inwf” shows “error: unrecognized arguments: -up” and
> init_w2w exit. I also found the help file did not include [-up/dn]
> option for write_inwf command. So I manually
Dear Kefeng Wang,
On 12/15/2016 06:01 PM, Kefeng Wang wrote:
> 2. Then I run “init_w2w –up”, after k mesh (10 10 10) and find
> band, “write_inwf” shows “error: unrecognized arguments: -up” and
> init_w2w exit. I also found the help file did not include [-up/dn]
> option for write_inwf c
Dear developers and user community,
I am trying to run wien2wannier in the new WIEN2k 16.1 on a simple case GaAs
with spin polarization and spin orbital coupling. I met some problems.
My platform and other information:
WIEN2k 16.1, x86_64, linux, intel compiler ifort and mkl (2016.1)
A
Dear Wenhu Xu,
On 12/12/2016 08:10 PM, Xu Wenhu wrote:
> Then I want to check the normalization of the wannier function, so I
> integrate the grid and assume the unit of |w(r)|^2 to be 1/A^3, as
> the unit parameter set in my case.inwplot file. But the number turns
> to be ~450, too much larger th
Dear wien2wannier users,
Please take note of the following *backward-incompatible changes* in
your favorite LAPW → MLWF interface:
* The format of `case.inwplot' changed. Several outdated options have
been removed, as has `write_inwplot'. The new script
`checkinwplot' converts old-style i
Dear wien2wannier developers/users,
I am using wien2wannier to generate and plot the wannier orbitals of an Fe
compound. The wannier functions plotted in XCrySDen look reasonable and
have the correct shape/symmetry of d orbitals.
Then I want to check the normalization of the wannier function, so
Dear Jianxin,
Normally, wien2wannier usage questions should go to the Wien2k mailing
list for the possible benefit of other users. I am copying to the list now.
On 09/16/2016 09:38 PM, Zhu, Jianxin wrote:
> x lapw1 –p
> x lapwso –p
> cp fccYb-W.fermi fccYb-W.fermiup
> cp fccYb-W.fermi fccYb-W.fe
Dear Subhasis,
Sorry for the delayed reply.
On 06/20/2016 11:51 AM, Subhasis Samanta wrote:
> I want to plot the wannier f orbitals for Yb doped inverse
> spinel ferrite. I have performed the spin polarized calculation. Can you
> please give some suggestions how to choose the origin o
Dear Elias,
I want to plot the wannier f orbitals for Yb doped inverse
spinel ferrite. I have performed the spin polarized calculation. Can you
please give some suggestions how to choose the origin of in this system?
The case.woutup file is written below.
Final State
WF centre and
On 03/17/2015 09:58 AM, Kyohn Ahn wrote:
Maybe I can share my experiences.
I'm a user of v0.96.
Thank you for the report. The problem is most likely related to
‘xsfAll.sh’ looking for a string “_N” in the filename, where N is a
number. I believe this is already fixed in the new version, whe
Hi, Elias.
Maybe I can share my experiences.
I'm a user of v0.96.
The problem occurs when "_" exists in the filename.
More specifically, the trouble appears when I tried to get Wannier plots.
I think that the key is in either [prepare_plots.sh] or [xsfAll.sh].
(I could not find any problem with o
On 03/12/2015 03:14 PM, wasim raja Mondal wrote:
Going through the script, I found it is related with case.
Sorry, but I do not understand that. Which script, precisely? What is
“case”, the Wien2k “case name”, or character case (big/little)?
Thanks,
Elias
PS: For t
Hi Ellias,
Going through the script, I found it is related with case.
Regards
wasim
On Wed, Mar 11, 2015 at 5:20 PM, Elias Assmann
wrote:
> Glad you could solve the problem.
>
> Could you clarify what happened? If a bug like this exists in the current
> version of wplot2xsf, I wou
Glad you could solve the problem.
Could you clarify what happened? If a bug like this exists in the
current version of wplot2xsf, I would like to fix it.
Elias
On 03/11/2015 09:33 AM, wasim raja Mondal wrote:
Hi Kyhon,
Just now I have solved the issue this way. Th
Hi Kyhon,
Just now I have solved the issue this way. Thanks a lot.
Regards
wasim
On Wed, Mar 11, 2015 at 2:01 PM, Kyohn Ahn wrote:
> Hi, Mondal.
>
> Could you try to delete "_" in the name of your files?
> for example..,
> [abc_qwe.vector] → [abcqwe.vector]
>
> I had a similar e
Hi, Mondal.
Could you try to delete "_" in the name of your files?
for example..,
[abc_qwe.vector] → [abcqwe.vector]
I had a similar experience to you (for old version of w2wan).
Have a nice day.!
- Kyohn
___
Wien mailing list
Wien@zeus.theochem.tuwie
yes, but for newer version 1.0, I am using wplot2xsf. I have attached two
file.
On Tue, Mar 10, 2015 at 5:05 PM, Elias Assmann
wrote:
> On 03/10/2015 10:09 AM, wasim raja Mondal wrote:
>
>> *xsfAll.sh subdir_final*
>>
>
> If you are using wien2wannier 1.0 now, note that xsfAll.sh is no longer
On 03/11/2015 07:24 AM, wasim raja Mondal wrote:
wplot2xsf.py subdir_final 2 >>o.out
I think wplot2xsf.py is still the pre-1.0 incarnation of wplot2xsf_lapw
(as it is known in the new Wien2k distribution). Two suggestions if you
want to use the new version now:
* Remove the old wien2wannie
On 03/10/2015 10:09 AM, wasim raja Mondal wrote:
*xsfAll.sh subdir_final*
If you are using wien2wannier 1.0 now, note that xsfAll.sh is no longer part of
that. The new version of wplot2xsf can convert all your plots in one step.
___
Wien mailing lis
Dear Ellias,
Thanks. yes that issue is solved. I am facing problem
which is described below
My case is subdir_final.
I am able to produce the following
*write_wplotdef subdir_final*
*write_wplotin subdir_final*
*prepare_plots.sh subdir_f
On 03/09/2015 04:52 PM, wasim raja Mondal wrote:
Hi Ellias,
Thanks. In 1.0 version when I am using write_inwf , it
tells to give
next proj. (3 to go; Ctrl-D if done)? V 2
didn't catch that: SITE and ORB must be given
This is a question that the ‘-h’ switch of write_inwf (or the
On 03/09/2015 06:54 PM, wasim raja Mondal wrote:
Hi,
In wein2k_14 version, wannier90 also compiled with wien2k?
At the stage of wanner90.x -pp
I am getting this error
/home/wien2k_14_installation/wannier90: line 156: wannier90.x: command
not found
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io
Hi,
In wein2k_14 version, wannier90 also compiled with wien2k?
At the stage of wanner90.x -pp
I am getting this error
/home/wien2k_14_installation/wannier90: line 156: wannier90.x: command not
found
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
I have to separately download and install wan
Hi Ellias,
Thanks. In 1.0 version when I am using write_inwf , it tells
to give
next proj. (3 to go; Ctrl-D if done)? V 2
didn't catch that: SITE and ORB must be given
what I have to give for SrVO3?
Regards
wasim
On Mon, Mar 9, 2015 at 8:06 PM, Elias Assmann
wrote:
> Hi Wasim,
>
Hi Wasim,
Of course it is possible to produce plots (in psink+psiarg but also xsf
format) using pre-1.0 wien2wannier (the last version was 0.97). If the
problem is really the conversion to xsf, you should also be able to use
the wplot2xsf script from the new wien2wannier version to do this
c
Dear Ellias,
I was using wien2k version 13 and wien2wannier version
0.96. With this version of wienwannier interface I am not able to plot
wannier function. I am using SrVO3 example. I able to create case
m.psiarg and case.psink but not creat XSF file to visualize in xcrsden. So
4.8.2.
Elias
PS: Should this be considered a bug in gfortran? I am wondering if I
should submit a bug report.
--
Elias Assmann (TU Wien)
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
<http://www.ifp.tuwien.ac.at/forsch
-dn
$ cp CASE.eig CASE.eigup
$ cp CASE.eig CASE.eigdn
$ x wannier90 -so
--
Elias Assmann (TU Wien)
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
<http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-d
gt;spin-orbit coupling but without spin polarization. It looks for Œeigup¹
>and Œeigdn¹ files which do not exist. The easiest solution is simply to
>copy the Œeig¹ file:
>
>$ x w2w -so -up && x w2w -so -dn
>$ cp CASE.eig CASE.eigup
>$ cp CASE.eig CASE.eigdn
&
-so -dn
$ cp CASE.eig CASE.eigup
$ cp CASE.eig CASE.eigdn
$ x wannier90 -so
--
Elias Assmann (TU Wien)
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
<http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/w
nd MKL have worked fine in my tests.
Currently I do not know what causes this problem and would appreciate
any feedback. I apologize for the inconvenience to gfortran users and
will post back here if there are any new developments.
--
Elias Assmann (TU Wien)
Wien2Wannier: maximally localized W
On 09/24/2014 03:32 AM, Zhu, Jianxin wrote:
Sorry for disturbing you this afternoon.
It is for me to apologize for inflicting this problem on you (and on
other wien2wannier users, I fear) through my choice to use UTF-8
characters in some wien2wannier messages. I chose to use those
character
update that fixes a few bugs, including one in
Œwplot2xsf¹ that caused it to crash.
--
Elias Assmann (TU Wien)
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
<http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-downlo
a
d/w
>characters on my linux cluster.
>
>
>Kevin, I appreciate if you can help me check this on your mac osx machine.
>
>
>Cheers,
>
>Jianxin
>
>
>
>
>On 7/1/14 5:34 AM, "Elias Assmann" wrote:
>
>>Dear wien2wannier Users!
>>
>>A
.
>
>This is a minor update that fixes a few bugs, including one in
>Œwplot2xsf¹ that caused it to crash.
>
>--
>Elias Assmann (TU Wien)
>
>Wien2Wannier: maximally localized Wannier functions
> from linearized augmented plane waves
Dear wien2wannier Users!
A new version of the package is available at
<http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/>.
This is a minor update that fixes a few bugs, including one in
‘wplot2xsf’ that caused it to crash.
--
Elias Assmann (T
e this program, you should definitely
upgrade.
--
Elias Assmann (TU Wien)
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
<http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wie
Dear Elias,
I also same problem in the older version. It was related
also in the number of wannier function.
Regards
wasim
On Mon, May 12, 2014 at 2:07 PM, Elias Assmann wrote:
> On 05/09/2014 10:27 PM, Kefeng Wang wrote:
>
>> Dear All,
>>
>> I tried to follow the SrVO3 example
On 05/09/2014 10:27 PM, Kefeng Wang wrote:
Dear All,
I tried to follow the SrVO3 example in wien2wannier 1.0 beta2 and
Wannier90 1.2. Everything went well until the command ‘x wplot –wf –m”
failed. The error message is “forrtl: severe (59): list-directed I/O
syntax error, unit -5, file Internal
Dear Kefeng,
On 05/09/2014 10:27 PM, Kefeng Wang wrote:
I tried to follow the SrVO3 example in wien2wannier 1.0 beta2 and
Wannier90 1.2. Everything went well until the command ‘x wplot –wf –m”
failed. The error message is “forrtl: severe (59): list-directed I/O
syntax error, unit -5, file Inter
Dear All,
I tried to follow the SrVO3 example in wien2wannier 1.0 beta2 and Wannier90
1.2. Everything went well until the command 'x wplot -wf -m" failed. The
error message is "forrtl: severe (59): list-directed I/O syntax error, unit
-5, file Internal List-Directed Read". Before that, I compa
Dear wien2wannier users,
A minor update of the package is available at
http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/
It fixes a couple of bugs that have turned up in the 1.0-beta release.
--
Elias Assmann (TU Wien)
Wien2Wannier: maximally localized
ions are supported)
>
> * fix handling of k-points for various lattice types
>
> * wien2wannier may now be used under the terms of the GNU GPL
>
> Please see the file 'NEWS' in the distribution for more information.
>
> --
> Elias Assmann (TU Wien)
>
> Wien2Wa
various lattice types
* wien2wannier may now be used under the terms of the GNU GPL
Please see the file ‘NEWS’ in the distribution for more information.
--
Elias Assmann (TU Wien)
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
<h
Dear Elias,
I'm really sorry for my late response,
and appreciate your fruitful report (about ifort+ATLAS).
My problem was solved:
It was just the problem of reading "lapw2 -c" in dayfile.
(and also I'm thankful for the discussion,
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-August/0196
Dear Kyohn,
I finally got a chance to look into your problem, and I can reproduce
the behavior you describe. Without SO everything worked fine. With SO,
the projection clearly went awry: The spreads were too large (~16 Ų vs
~4 Ų in the non-SO case), the centers were off, and the Wannier
ba
Dear Wien2Wannier users!
A new version (0.97) of w2w is available at
http://www.wien2k.at/reg_user/unsupported/wien2wannier/
This is a minor update, which includes a fix for the real/complex
detection bug in `w2w´ kindly reported by Oleg Rubel, as well as a
version of `update_FermiEnergy.
Dear Users of Wien2k and WIEN2WANNIER:
We came across a minor compatibility issue between WIEN2WANNIER and a newer
version Wien2k (v12 and above).
Apparently, the complex calculation is not resolved properly by w2w. The
following line in 'w2w' script searches for a pattern "lapw1 -c" in a
dayfil
Dear WIEN2k users,
Can I ask you some questions about Wien2Wannier calculation with spin-orbit
coupling (SO)?
I have checked the examples in /w2w_install_dir/templates/, then I found
that
the Wannier function plots for "spin-polarized case (testcase2)" and
"spin-polarized with SO case (testcase3)
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 newer
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 wor
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 cas
On 06/13/2013 09:42 AM, Fecher, Gerhard wrote:
Recently I was playing with BerryPI and realizd that not all Versions work
together straight forward.
The latest BerryPI Version was not working together with wien2wannier 0.96 and
Wien2k_12
one thing was that one of the routines was looking for c
e someone has an idea
>>>
>>> Ciao
>>> Gerhard
>>>
>>>
>>> ==**==
>>> Dr. Gerhard H. Fecher
>>> Institut of Inorganic and Analytical Chemistry
>>> Johannes Gutenberg - University
>>&
__
>> Von:
>> wien-bounces@zeus.theochem.**tuwien.ac.at[
>> wien-bounces@zeus.theochem.**tuwien.ac.at]"
>> im Auftrag von "Oleg Rubel [oru...@lakeheadu.ca]
>> Gesendet: Mittwoch, 12. Juni 2013 18:05
>> An: w...@zeus.theochem.tuwien.ac.**at
>
, 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 definitel
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
ubel
[oru...@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] unit
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
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
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
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
15.
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
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 fi
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
Hi oleg
Thanks.
On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel 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
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
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 (so
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 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?
>
> Oleg
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 maili
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 maili
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 (yes, it is
Dear experts
I have written wien2wannier mail. But I didnot get any reply. So I am
writting wien2k mailing list. I am using wien2wannier for BaTiO3. I want to
construct 9 wannier function for 3 O p orbital. I am getting the following
error:
Wannier90: Execution started on 12Jun2013 at 20:4
Dear wien2k users,
I'm glad to announce a new package in the family of wien2k utility programs:
WIEN2WANNIER from J.Kunes and P.Wissgott
Its capability is to prepare the input files for wannier90, a program to
produce maximally localized Wannier functions.
Some features you can access (starting
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