On 05/16/2016 01:13 PM, Guanxiong Qu wrote:
> I wonder if anybody could tell the correct work flow for SOC case on
> wannier calculation through Wien2kwannier interface.
Here is the general work flow in 14.2 with so and sp; without sp, run
only one ‘x lapw1’ and leave out the ‘-up’ options everyw
On 05/26/2016 02:14 AM, Guanxiong Qu wrote:
> I successfully projected the orbit following your suggestion.
> However, I was a little confused that I didn’t turn on the “Spinnor”
> option in the Case.win file.
All the ‘spinors’ option does is set the number of electrons per state
to 1 rather tha
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 Niraj Aryal,
Sorry for the delayed reply. I will give my two Euro cents on your
report below. If you have solved the problem in the meantime, please
tell us what it was.
On 06/15/2016 06:37 AM, Niraj Aryal wrote:
> The crystal I am working is Zr2Te2P which has rhombohedral lattice
> struct
Dear Wen Fong Goh,
Sorry for the delayed reply, and thank you for the report both here
and on GitHub. Since this problem has become a recurring issue, I will
continue the discussion here, where more users are likely to see it.
On 06/01/2016 01:43 AM, Wen Fong Goh wrote:
> Hi, I know this issue h
On 07/01/2016 07:33 AM, wasim raja Mondal wrote:
> Have you change symmetry operation 1 before running init_w2w?
Why would you do that?
signature.asc
Description: OpenPGP digital signature
___
Wien mailing list
Wien@zeus.theochem.tuwien
Dear Niraj,
On 06/30/2016 08:04 PM, Niraj Aryal wrote:
> Dear Elias
> Thank you for your reply.
> This is full error message I get when I run x w2w -up -so -p
>
> forrtl: severe (39): error during read, unit 9, file
> /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1
> Image
mpiler and
version are you using?
Also, can you make sure that write_inwf_backend.f is compiled against
the new util_w2w.F? For instance, compile it in the wien2wannier
source directory rather than the Wien2k one (“cd
wien2wannier/SRC_trig; make write_win_backend”).
Elias
--
Elias As
Dear Yukio Watanabe,
I am taking this to the Wien2k mailing list for the benefit of other users.
On 07/03/2016 08:27 AM, Yukio Watanabe wrote:
> After the standard scf, I could go to "write_inwplot" without error
> messages. In the next step, I encountered the following error:
>
> [we@localhos
ffers from
init -b -sp
runsp
initso
runsp -so
and the bands and initial projections you used.
Elias
--
Elias Assmann
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
http://wien2wannier.github.io/
Dear Ravi,
I am copying the Wien2k mailing list for the potential benefit of other
users.
On 07/20/2016 12:52 PM, Ravi Kashikar wrote:
> forrtl: severe (67): input statement requires too much data, unit 32,
> file /home/cmtcl/WIEN2k_cal/NiO/NiO4/nio/nio.chk
>
> Image PC
I forgot to CC the mailing list on the reply below:
On 07/21/2016 09:51 AM, Wen Fong Goh wrote:
> Hi Elias, I have tried out the current development version and it
> reports no error
Good news!
> except it asked for case.inwfup and dn, which I assume
> can be copied from case.inwf.
Yes, if you
On 07/21/2016 09:51 AM, Wen Fong Goh wrote:
> Hi Elias, I have tried out the current development version and it
> reports no error, except it asked for case.inwfup and dn, which I assume
> can be copied from case.inwf. So do you think the current wien2k package
> should be updated with this wien2wa
On 08/01/2016 12:34 PM, Ravi Kashikar wrote:
> Hi Elias
>
> Now I Have tried with w90chk2chk.x utility, its creating case.chk.fmt.
> error is repeating. After x Wannier90 execution. I used *w90chk2chk.x*,
> then *write_inwplot* and *x wplot -wf 1*. which is printing the error, as
w90chk2chk.x is
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
On 11/02/2016 01:07 PM, Abderrahmane Reggad wrote:
> During the Volume optimization and after adding another point "-9 per
> cent " to get a good curve , I got this comment "Unmatched "even the
> calculation still running without error:
>
> The following show part of the SCF cycle with the comment
You could use ‘x findbands’ to get the band numbers corresponding to an
energy range (in eV).
Elias
On 11/03/2016 05:16 PM, Yong Woo Kim wrote:
> Thank you very much for the reply. It helped me a lot to understand the
> data.
>
> As you have suggested I have tried to "count" the eigenval
Dear Bhamu,
I fail to understand the problem.
On 11/17/2016 08:33 AM, Dr. K. C. Bhamu wrote:
> While playing with unix commands on my machine, I lost permission of all
> Wien2k commands. Because of this I am not able to run any Wien2k commands.
>
> I am getting the following permissions for all
On 11/24/2016 08:57 PM, Dr. K. C. Bhamu wrote:
> 1. Initialised without any problem.
> 2. runsp_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2 works fine
> but if I run
> 3. runsp_c_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2 gave me two
> problems:
> hup: Command not found.
> LAPW0 END
it would not
(normally) make sense to do a Wannier projection during each DFT
iteration “only” for DFT+U.
Elias
--
Elias Assmann
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
http://wien2wannier.github.io/
On 11/30/2016 05:07 PM, Abderrahmane Reggad wrote:
How to consider electrons (for example d electrons ) as localized or
itinerant or half half or it's considered within the calculation?
Sorry, but I do not understand the question.
If this is still about DFT+U and the MT spheres, the key thing
ue.)
Does your csh support ‘-s’ (you can test that interactively)? What does
‘csh --version’ say?
Elias
--
Elias Assmann
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
http://wien2wannier.github.io/
On 12/04/2016 03:01 PM, Dara Goldar wrote:
> With the following command, I get some information on the version of
> c-shell I am running:
>
> dpkg -l csh
>
>
> ||/ Name Version Description
> +++---==
Köksal, Gernot Kraberger, Laurence Marks, Oleg Rubel, Liang Si, Yundi
Quan, Ulrich Wedig, Jiaxu Yan, Jianxin Zhu, and Manuel Zingl for their
valuable comments on past versions.
Elias Assmann
--
Elias Assmann
Wien2Wannier: maximally localized Wannier functions
from linear
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
on for the SOC
> case without spin polarization?
Which one? Why do you think it is outdated?
Elias
--
Elias Assmann
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
http:
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
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
On 12/21/2016 09:34 AM, Peter Blaha wrote:
> The strange symbols should not matter, but if you don't like them,
> either fix your Linux, or modify init_lapw setting bold and normal
>
> set bold=
> set normal=
FWIW, you can detect whether STDIN is a terminal using `tty':
$ tty # ret
@zeus.theochem.tuwien.ac.at/msg15137.html>.)
Just saying.
Elias
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz <https://itp.tugraz.at/>
signature.asc
Description: OpenPGP digital signature
__
un from SRC_w2w/.
Thanks,
Elias
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz <https://itp.tugraz.at/>
signature.asc
Description: OpenPGP digital signature
___
Wien mailing list
Wien@zeus.
-c $< -o$@ $(MODOPT) $(O_DIR)
$(O_DIR)/%.o: %.F Makefile
@test -d $(O_DIR) || mkdir $(O_DIR)
$(FC) $(FFLAGS) -c $< -o$@ $(MODOPT) $(O_DIR)
Elias
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz <https://itp.tugraz.at/>
tps://savannah.gnu.org/bugs/?func=detailitem&item_id=31621
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz <https://itp.tugraz.at/>
signature.asc
Description: OpenPGP digital signature
___
Wien mail
On 12/22/2016 10:45 PM, Fecher, Gerhard wrote:
> Personally I like more to tell make which files I like to have compiled
> instead of using an automatic
> search and the makefile decides which ones I like to have compiled,
> but maybe I am just a little bit too old fashioned.
Well, the rule I q
On 01/03/2017 04:35 AM, Koyel Bandopadhyay wrote:
> When do we need to do shifteig?
> Is it done before/after w2w step?
Normally (when you have a correct Fermi energy), you do not need it at all.
If you need to use it, it is between w2w and wannier90, since it acts on
case.eig. If you want to ad
Dear Okan,
Please do not send wien2wannier usage questions to my personal e-mail.
Instead, please use the Wien2k mailing list for the benefit of other
users. I am taking this discussion to the list and therefore answering
in English.
The first question concerns NaNs in ‘case_m.xsf’ as produced b
Hello,
When I execute lapw1_mpi, it dies on me immediately:
$ ./lapw1_mpi
w2k_dispatch_signal(): received: Segmentation fault
Child id 0 SIGSEGV, contact developers
--
MPI_A
Dear Laurence,
On 07/03/2012 03:10 PM, Laurence Marks wrote:
> This is an issue with your openmpi, either a simple one or a nasty
> one. Suggestions:
>
> a. Check that you are using libmkl_blacs_openmpi_lp64 or similar, the
> "blacs_openmpi" is what matters. This is probably the reaons and just
>
at_diag_$i$updn >>
${scratch}$case.mat_diag$updn
tail -n +2 ${scratch}$case.mme_$i$updn >> ${scratch}$case.mme$updn
endif
...
end
Thank you,
Elias Assmann
On 02/19/2013 05:57 PM, Peter Blaha wrote:
> It should work, if you remove the comments.
>
> They are commented because mommats are not generated in a default optics
> run and I was too lazy to handle this properly.
Thank you, Peter! And sorry I did not try it out before asking. For
some reason
.
Elias Assmann
PS: I will of course give details about the calculation on demand, but
right now I do not know what is relevant.
8.12.2012 13:40, schrieb Elias Assmann:
>> Hi,
>>
>> I got a lot of warnings
>>
>> :WARN : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to
>> 0.3230
>>
>> in a calculation. Can somebody tell me what it means? (And perhaps
>> even i
On 04/29/2013 06:52 PM, Swetarekha Ram wrote:
But when I am trying to plot the wannier function, it is going out of
the cell,
and it is not proper also.
Are you using `wplot’ to generate the Wannier plot? Writing a correct
case.wplotin file can be a bit tricky. Could you post the wplotin and
On 04/30/2013 04:14 PM, Swetarekha Ram wrote:
I could understand, that I have to adjust the case.wplotin file.
I have ran the SrVO3 compounds, And I have got the result.
Now what I am trying for is the prototype structure, ABY3 type
So this is also a perovskite?
Here is the my case_centres.xy
I had a problem with a calculation that ran peacefully for a while,
but then crashed in ‘mixer’ with the error
forrtl: severe (59): list-directed I/O syntax error, unit -5, file
Internal List-Directed Read
Image PCRoutineLine Source
mixer
A quick follow-up on my last e-mail.
On 05/24/2013 01:12 PM, Elias Assmann wrote:
Upon investigation, I found that the cause of the crash was a line
:FSU033: 33.ATOM 120503.840520617-118793.163618910 -4395.235042983
19749.475095455
in the ‘scf’ file, which it had tried to read as
Dear Laurence and Peter,
Thank you for the suggestion of changing to TOT. It appears to work (I
say "appears" because after 2 iterations I hit the dreaded "QTL-B
error", but still: progress!).
Elias
On 05/25/2013 08:37 AM, Peter Blaha wrote:
I've never seen this before.
Anyway, I
On 05/28/2013 05:32 PM, Peter Blaha wrote:
The default value 0.30 has to be changed. Use the –in1ef switch in
runsp_lapw
This is NOT TRUE ! When you use the latest WIEN2k version, I do NOT
recommend -in1ef anymore. Any 0.30 will be automatically adjusted to
EF-0.2 Ry.
I think that the FAQ
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 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
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
On 06/13/2013 02:47 PM, Oleg Rubel wrote:
I would suggest to explore 'x kgen -fbz'
According to the UG: -fbz -> runs kgen and generates a full mesh in the BZ
Thank you for the suggestion. I have in fact thought had same idea, and
this may well be in the next wien2wannier release. (In case it
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 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 06/10/2013 03:08 PM, Oleg Rubel wrote:
The documentation says that you need *.xsf 3D electron density file as
an input. According to the post
(http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07128.html)
there is a way to save precalculated el. density via XCRYSDEN.
Let me ment
On 06/17/2013 03:53 PM, Laurence Marks wrote:
N.B., personally I consider LDA+U to be relatively obsolete and would
always use the on-site -eece as a more general method. You calibrate
this via a reference, in my opinion.
I do not have any experience with ‘-eece’ myself, so I am curious: isn't
On 06/21/2013 10:59 PM, mourad boujnah wrote:
-> wannier90.x: wannier90.x computes kmesh...
wannier90.x -pp cr (14:40:58) wannier90.x: Commande introuvable.
So do you have Wannier90 installed and in your $PATH?
___
Wien mailing list
Wien@zeus
On 06/24/2013 01:39 PM, mourad boujnah wrote:
yes I included the path in bashrc by running the commandsource .bashrc
2013/6/24 Elias Assmann mailto:elias.assm...@gmail.com>>
On 06/21/2013 10:59 PM, mourad boujnah wrote:
-> wannier90.x: wannier90.x compu
On 07/10/2013 05:54 AM, Swetarekha Ram wrote:
But my first few line of the case.outputkgen looks like
DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB= 0 0 0
SYMMETRY MATRIX NR. 1 SYMMETRY MATRIX NR. 2 SYMMETRY MATRIX
NR. 3 SYMMETRY MATRIX NR. 4
100
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
On 08/25/2013 01:03 PM, Yundi Quan wrote:
Can WIEN2k use multiple nodes which do not share memory with each other
and requires password to communicate?
If you are talking about a situation where you are unable to use
passwordless login like Peter suggested, there is a way to do it.
It is not
t this error, and/or produce a
more meaningful error message (compile with `-g´, debug print
statements, ...).
Elias Assmann
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH
On 09/03/2013 02:28 PM, Swetarekha Ram wrote:
Then I used x kgen -so and took the 8*8*8 mesh and got total 512 points
in the irriducible Brillouin zone.
Then I ran x lapw1
find_bands case -2 1
write_w2win case and then
write_win
In this point I got the error massage as before
Did you execute t
On 09/18/2013 11:44 AM, AJAY SINGH VERMA wrote:
atom, (below is the .struct file), for creating the 2 vacancies i
replaced MULT= 2 by MULT= 1 and removed the 7th line (ATOM -1:X=
0. Y=0.5000 Z=0.2500)
That should work, but the ‘struct’ is a fixed-format file, so you have
to
On 09/18/2013 02:14 PM, AJAY SINGH VERMA wrote:
thank u for the reply, sir i had asked 1 more question to replace one of
the Cu atom to Ga
As u can see that in .struct file we have only one Cu atom left and if i
change this, whole of the unit cell will contain no Cu atom.
Ok, I misread what yo
Dear List,
For a rhombohedral structure, I did `initso´ after converging a non-SO
calculation. `symmetso´ complains (in the last section of `outsymmetso´):
WARNING !!
nsym found by symmetry differs from iord read in struct 12 4
Why does it say that? This would seem normal to
On 10/01/2013 11:24 AM, ali ghafari wrote:
Actually, I have repeated the calculations again. I see the spectra are
almost
same for 2000 and 3000 kpoints but still there is a significant change
in the spectra for 9 kpoints.
As Xavier indicated in his PS, it almost certainly means that someth
On 10/09/2013 06:03 PM, Gavin Abo wrote:
I think the "/" in front of "/CoFeMnSn.vectordn" suggests that SCRATCH
might have been set to the root directory were user permission problems
can occur instead of the current directory "./"
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017013
Hi List,
The ‘save_lapw’ script saves the spherical part of the potential
(‘case.vsp’), but not the aspherical part (‘case.vns’). The user guide
mentions [‘restore_lapw’, 5.2.2] that after restoring, you should run a
‘x lapw0’ to recreate the potential before running ‘x lapw1’.
I wonder, wh
Hi List,
I have two sp+SO calculations which are mostly identical, apart from
the fact that the magnetization directions are different. Both cases
have worked fine, but now in one case, ‘lapw2’ does not finish.
In the ‘output2’ file, RECPR says
generate new recprlist
KXMAX,KYMAX,KZMAX
Dear Peter,
On 11/07/2013 09:50 AM, Peter Blaha wrote:
energysoup and energysodn should be the same.
They are, up to a small difference in the header.
(case.energyup/dn could be larger because in lapw1 you may have a larger
E-window (more eigenvalues) than in case.inso
What puzzled me was
Dear Peter,
I have tried to narrow things down a bit. The subroutine
‘fermi_tetra’ gets stuck in the loop labeled ‘14’. Here is a
code snippet:
498 4 K=K+1
499if(iloop0.ne.0) KPP(ILOOP0)=K
500 !para begin
501 ! testing
502 ! write(*,*)'reading k=',K,itap,
Hi,
Regarding my original problem, it has disappeared upon another “lapw0;
lapw1; lapwso” cycle, only this time I first did a ‘clean’. I guess
something must have been left in an inconsistent state from previous
calculations in that directory, and ‘clean’ removed the offending file.
On 11/13/2013 11:29 AM, saurabh singh wrote:
:MMI002: MAGNETIC MOMENT IN SPHERE 2=1.0879.
It is well known that this compound shows zero moment in ground state
for Low Spin.
Why this is showing non zero moment.
One thing to keep in mind is that you can often stabilize different
magne
Hi List,
I am resurrecting this discussion because I think I can confirm the
error reported by Bambang, and it is not because of $SCRATCH problems or
similar.
In qtlmain.f, VECFN is declared as
CHARACTER*80 VECFN
COMMON /PROC/VECFN(2)
I am not sure what the COMMON declar
On 01/08/2014 01:20 AM, Oleg Rubel wrote:
I wonder if anybody can reproduce this error?
I can. I used only MPI-parallelism:
$ cat .machines
1: localhost localhost
$ x lapw1 -up -p
w2k_dispatch_signal(): received: Segmentation fault
$ cat uplapw1.error
** Error in Parallel LAPW1
** LAPW1 S
part of) ‘join_vectorfiles’ and wrap that
with f2py …
Elias
!!! wien2wannier/util/vec2ascii.f90
!!!
!!!Translates WIEN2k vector files to plain text. Based on
!!!join_vectorfiles.
!!!
!!!Usage: vec2ascii [-up/-dn] [-c]
!!!
!!! Copyright 2013 Elias Assmann
PROGRAM
!!! wien2wannier/util/util.f90
!!!
!!!Collection of routines for the programs in util/ and woptic/
!!!
!!! Copyright 2010-2012 Philipp Wissgott
!!! Copyright 2013 Elias Assmann
!--- Constants mathematical and configurational ---
module const
use iso_fortran_env
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
.
After I removed ‘*.clm*_old’, it seems to run fine.
This is WIEN2k_13.1 compiled with gfortran.
Elias
--
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
<http://www.ifp.tuwien.ac.at/cms/>
___
Wien m
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
warnings; ‘lcore’ and ‘dstart -lcore’ were executed at every
step. The band structure looks reasonable as well.
What does this lcore stuff imply for my calculation? Should I consider
the results suspect?
Thanks,
Elias
--
Elias Assmann
Institute of Solid State Physics
Vienna
o the interaction with O.
Okay, good to know.
Many thanks,
Elias
--
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
<http://www.ifp.tuwien.ac.at/cms/>
___
Wien mailing list
Wien@zeus.theochem.tuwien
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
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
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 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
or you. See the end of ‘SRC_templates/case.int’
for how to do that.
Of course you could also sum them with some script, e.g.
perl -lne '@x = split; $sum=0; $sum+=$_ for @x[1,2,3]; print
join(qq(\t), $x[0], $sum)'
or …
--
Elias Assmann
Institute of Solid State Physics
Vienna Un
l make little difference.
Elias
--
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
<http://www.ifp.tuwien.ac.at/cms/>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/ma
corresponding
bulk structure) and try to learn from that …
--
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
<http://www.ifp.tuwien.ac.at/cms/>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.a
12 2 (
0 MB)
forrtl: severe (24): end-of-file during read, unit 4, file
/home/lapw/fccNi.weightup
You need to run ‘x lapw2 -fermi’ to get the ‘weight’ files.
--
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
<http://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
Hi Pablo,
On 10/13/2014 03:55 AM, delamora wrote:
I want to include the DMFT into the calculations and apparently
wannier90 does this type of calculations, but I cannot see how to do them. The
wannier90 user-guide does not even mention DMFT.
Is there a guide for these type of
On 10/13/2014 02:46 PM, delamora wrote:
I was confused because, in the
Introduction to optical properties with WIEN2k in the independent
particle approximation
(E. Assmann))
I guess you are referring to the “correlated electrons” slides from the
WIEN2013 workshop, av
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
-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
ourse, you can try “reversing” the input code …
--
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
<http://www.ifp.tuwien.ac.at/cms/>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac
On 10/24/2014 05:56 PM, Zhu, Jianxin wrote:
Hi Elias,
In the earlier versions, I did
$x w2w -so
$cp CASE.eig CASE.eigup
$cp CASE.eig CASE.eigdn
Will it work still?
For w2w, -so only makes sense together with -up or -dn.
Jianxin
On 10/24/14 7:00 AM, "Elias Assmann" wro
On 10/25/2014 09:42 PM, Majid Yazdani wrote:
If one would like to shift up the unoccupied eigenvalues by a constant
for a specific test, one would change the case.vector_* files. If seems
that for this purpose, it is better to do it by case.energy_* files.
But, case.energy will not be read by opt
On 10/28/2014 10:24 AM, Kevin Jorissen wrote:
1. Upgrade WIEN2k ; your version is much too old. We have version 14.1 now.
14.2 actually ;-P
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
1 - 100 of 167 matches
Mail list logo
