Re: [Wien] WIEN2WANNIER

2021-04-16 Thread Rubel, Oleg
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

[Wien] WIEN2WANNIER

2021-04-16 Thread shahrbano rahimi
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

[Wien] wien2wannier and local coordinate systems

2020-09-05 Thread Marcus Ekholm
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

Re: [Wien] wien2wannier with SOC but without sp

2018-01-02 Thread Gavin Abo
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

[Wien] wien2wannier with SOC but without sp

2018-01-02 Thread Sahra Sahraii
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) ... >

Re: [Wien] wien2wannier and wannier90

2017-12-31 Thread Gavin Abo
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

Re: [Wien] wien2wannier and wannier90

2017-12-31 Thread Oleg Rubel
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

[Wien] wien2wannier and wannier90

2017-12-31 Thread Sahra Sahraii
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 ___ Wien mailing list

Re: [Wien] wien2wannier interfaced with wien2k 17.1

2017-09-26 Thread Rubel, Oleg
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

Re: [Wien] wien2wannier interfaced with wien2k 17.1

2017-09-25 Thread Rubel, Oleg
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

Re: [Wien] wien2wannier interfaced with wien2k 17.1

2017-09-25 Thread Jianpeng Liu
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

Re: [Wien] wien2wannier interfaced with wien2k 17.1

2017-09-25 Thread Rubel, Oleg
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

[Wien] wien2wannier interfaced with wien2k 17.1

2017-09-25 Thread Jianpeng Liu
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

Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Peter Blaha
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

Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Fecher, Gerhard
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

Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Elias Assmann
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

Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Kefeng Wang
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

Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Elias Assmann
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

[Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Kefeng Wang
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)

Re: [Wien] [wien2wannier] unit of |w(r)|^2 in case.xsf and case.psink

2016-12-13 Thread Elias Assmann
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

[Wien] wien2wannier in WIEN2k_16

2016-12-13 Thread Elias Assmann
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

[Wien] [wien2wannier] unit of |w(r)|^2 in case.xsf and case.psink

2016-12-12 Thread Xu Wenhu
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

Re: [Wien] wien2wannier with SOC

2016-09-19 Thread Elias Assmann
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

Re: [Wien] wien2wannier

2016-06-29 Thread Elias Assmann
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

[Wien] wien2wannier

2016-06-20 Thread Subhasis Samanta
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

Re: [Wien] wien2wannier interface

2015-03-17 Thread Kyohn Ahn
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

Re: [Wien] wien2wannier interface

2015-03-17 Thread Elias Assmann
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,

Re: [Wien] wien2wannier interface

2015-03-16 Thread Elias Assmann
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

Re: [Wien] wien2wannier interface

2015-03-12 Thread wasim raja Mondal
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 elias.assm...@gmail.com wrote: Glad you could solve the problem. Could you clarify what happened? If a bug like this exists in the current version

Re: [Wien] wien2wannier interface

2015-03-11 Thread wasim raja Mondal
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 elias.assm...@gmail.com 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

Re: [Wien] wien2wannier interface

2015-03-11 Thread Kyohn Ahn
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

Re: [Wien] wien2wannier interface

2015-03-11 Thread Elias Assmann
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 wien2wannier

Re: [Wien] wien2wannier interface

2015-03-11 Thread wasim raja Mondal
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 kyohn1...@gmail.com wrote: Hi, Mondal. Could you try to delete _ in the name of your files? for example.., [abc_qwe.vector] → [abcqwe.vector] I had

Re: [Wien] wien2wannier interface

2015-03-11 Thread Elias Assmann
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.

Re: [Wien] wien2wannier interface

2015-03-10 Thread Elias Assmann
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

Re: [Wien] wien2wannier interface

2015-03-10 Thread Elias Assmann
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

Re: [Wien] wien2wannier interface

2015-03-10 Thread Elias Assmann
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

Re: [Wien] wien2wannier interface

2015-03-10 Thread wasim raja Mondal
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

[Wien] wien2wannier interface

2015-03-09 Thread wasim raja Mondal
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

Re: [Wien] wien2wannier interface

2015-03-09 Thread wasim raja Mondal
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

Re: [Wien] wien2wannier interface

2015-03-09 Thread Elias Assmann
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

Re: [Wien] wien2wannier interface

2015-03-09 Thread wasim raja Mondal
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

Re: [Wien] wien2wannier and gfortran for complex cases

2014-11-03 Thread Elias Assmann
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/forschung

[Wien] wien2wannier and gfortran for complex cases

2014-10-24 Thread Elias Assmann
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 Wannier

[Wien] wien2wannier for non-spinpolarized SOC cases

2014-10-24 Thread Elias Assmann
$ 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/wien2wannier

Re: [Wien] wien2wannier for non-spinpolarized SOC cases

2014-10-24 Thread Zhu, Jianxin
with 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 $ x wannier90 -so -- Elias Assmann (TU Wien

Re: [Wien] wien2wannier with wien2k.14.1

2014-09-24 Thread Peter Blaha
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/wien2wannier/ ___ Wien mailing list

Re: [Wien] wien2wannier with wien2k.14.1

2014-09-24 Thread Elias Assmann
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

Re: [Wien] wien2wannier with wien2k.14.1

2014-09-23 Thread Zhu, Jianxin
/wien2wannier/. 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 http://www.ifp.tuwien.ac.at/forschung

[Wien] wien2wannier version 1.0-β4

2014-07-01 Thread Elias Assmann
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 (TU Wien

[Wien] wien2wannier 1.0-β3

2014-05-15 Thread Elias Assmann
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/wien2wannier

Re: [Wien] [wien2wannier] wplot error

2014-05-12 Thread Elias Assmann
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

Re: [Wien] [wien2wannier] wplot error

2014-05-12 Thread Elias Assmann
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

Re: [Wien] [wien2wannier] wplot error

2014-05-12 Thread wasim raja Mondal
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 elias.assm...@gmail.comwrote: On 05/09/2014 10:27 PM, Kefeng Wang wrote: Dear All, I tried to follow

[Wien] [wien2wannier] wplot error

2014-05-09 Thread Kefeng Wang
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

[Wien] wien2wannier release 1.0-beta2

2014-03-18 Thread Elias Assmann
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

[Wien] wien2wannier release 1.0-beta

2014-02-13 Thread Elias Assmann
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) Wien2Wannier: maximally localized Wannier functions from linearized augmented

Re: [Wien] Wien2Wannier with spin-orbit coupling

2013-09-04 Thread Kyohn Ahn
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,

Re: [Wien] Wien2Wannier with spin-orbit coupling

2013-08-26 Thread Elias Assmann
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

Re: [Wien] WIEN2WANNIER: real/compex case

2013-08-09 Thread Peter Blaha
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

[Wien] WIEN2WANNIER: real/compex case

2013-07-31 Thread Oleg Rubel
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 dayfile

[Wien] Wien2Wannier with spin-orbit coupling

2013-07-30 Thread Kyohn Ahn
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)

Re: [Wien] wien2wannier error

2013-06-25 Thread SheikhJamil Ahmed
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

Re: [Wien] wien2wannier error

2013-06-14 Thread Elias Assmann
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

Re: [Wien] wien2wannier error

2013-06-14 Thread Elias Assmann
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

Re: [Wien] wien2wannier error

2013-06-13 Thread Madhav Ghimire
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

Re: [Wien] wien2wannier error

2013-06-13 Thread wasim raja Mondal
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

Re: [Wien] wien2wannier error

2013-06-13 Thread Madhav Ghimire
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

Re: [Wien] wien2wannier error

2013-06-13 Thread Fecher, Gerhard
...@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

Re: [Wien] wien2wannier error

2013-06-13 Thread Oleg Rubel
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

Re: [Wien] wien2wannier error

2013-06-13 Thread Oleg Rubel
, 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

Re: [Wien] wien2wannier error

2013-06-13 Thread SheikhJamil Ahmed
] 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

Re: [Wien] wien2wannier error

2013-06-13 Thread Madhav Ghimire
-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

Re: [Wien] wien2wannier error

2013-06-12 Thread Elias Assmann
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

Re: [Wien] wien2wannier error

2013-06-12 Thread Oleg Rubel
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

Re: [Wien] wien2wannier error

2013-06-12 Thread Oleg Rubel
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

Re: [Wien] wien2wannier error

2013-06-12 Thread wasim raja Mondal
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

Re: [Wien] wien2wannier error

2013-06-12 Thread Elias Assmann
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

Re: [Wien] wien2wannier error

2013-06-12 Thread Oleg Rubel
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

Re: [Wien] wien2wannier error

2013-06-12 Thread wasim raja Mondal
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

Re: [Wien] wien2wannier error

2013-06-12 Thread wasim raja Mondal
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

Re: [Wien] wien2wannier error

2013-06-12 Thread Madhav Ghimire
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

Re: [Wien] wien2wannier error

2013-06-12 Thread wasim raja Mondal
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