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
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
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
tps://savannah.gnu.org/bugs/?func=detailitem_id=31621
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz <https://itp.tugraz.at/>
signature.asc
Description: OpenPGP digital signature
___
Wien mailing
@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/>
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.
@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
__
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 #
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
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 Why do you think it is outdated?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://wien2wan
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
eg 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 linearized augmented plane waves
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
>
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 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
but 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 11/24/2016 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
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 11/02/2016 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
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
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
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
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
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
at differs 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 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:
>
>
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
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
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
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
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
>
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
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
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
On 04/06/2016 06:14 PM, Pablo Villar Arribi wrote:
>> 3. Did you check if the real-space representation of the WF is real
>> (i.e., case.psink should be 0 or ±π up to numerical precision)? Because
>> the xsf format does not accomodate complex numbers, wplot2xsf by default
>> writes |w(r)|² sgn Re
at Wien2k provides this
data directly, but it seems like it should be doable (with SOC, of
course).
Elias
--
Elias Assmann
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
<http://www.ifp.tuwien.ac.at/forschung/arbeitsgr
tentional?
Other than that, it will take more of an expert than me to find
something in these files …
Elias
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz ⟨https://itp.tugraz.at/⟩
signature.asc
Description: OpenPGP digital
s work?
Elias
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz ⟨https://itp.tugraz.at/⟩
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
, what crystal structure do you have? Wien2Wannier has had
some problems with more “difficult” lattice types in the past.
Good luck,
Elias
--
Elias Assmann
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
http:/
e a manual grid
(case.grid file) where the order is up to you.
HTH,
Elias
--
Elias Assmann
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
http://wien2wannier.github.io/
https://github.com/wien2wanni
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA256
On 12/21/2015 06:51 PM, venkatesh chandragiri wrote:
> I have done parallel SCF calculations in a cluster (the
> case.vector_* files are created in a separate scratch folder) and
> later I was copied the entire folder into a local computer due to
>
urce to include a space between
the fields.
3. Parse the file in a way so as to account for the fixed format, e.g.
using a standard Unix tool (see ‘man cut’):
cut --output-delimiter=\ -c 1-40,41- case.spaghetti_ene
4. Dirty hack: Run spaghetti in Rydberg mode instead of eV.
Elias
--
a color-coded band structure most helpful (you can
use e.g. https://github.com/eassmann/prima.py for that). Often, this
brings to light relevant details which are otherwise overlooked.
Elias
--
Elias Assmann
Wien2Wannier: maximally localized Wannier functions
from
converged forces to get a convincing answer) - otherwise 13.1 stopped
> to early and was "stagnating";
It seems to be going that way, but I will certainly do more iterations
and report back then.
Thanks again,
Elias
--
Elias Assmann
Institute of Theoretical and Computational
t has been much expanded
and updated to work with the current version of wien2wannier.
Elias Assmann
for the woptic authors
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz ⟨https://itp.tugraz.at/⟩
t bad, highly asymmetric densities in which case MSR1a can
> have problems.
>
> b) The greed is small. Too small a value can be as bad as too large. I
> have struggled with this for years and failed to find a strong ansatz
> for this, although I believe the next release of the mix
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 11/25/2015 02:11 PM, emami seyyed amir abbas wrote:
> Dear users
>
> I am trying to construct the case.energy as an input file for
> BlotZtraP. My normal calculations were performed in parallel. Now I
> want to use gather_energy.pl to generate
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.theochem.tuwien.ac.a
re trying to compile Wien2k with Intel MPI.
I think they should both be the same, i.e., you should compile / get a
version of FFTW for Intel MPI or use Open MPI also for Wien2k.
HTH,
Elias
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz ⟨https://itp.
/v0.3.0)
Happy plotting!
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz <https://itp.tugraz.at/>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinf
for the help!
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@zeu
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 11/11/2015 04:04 PM, Zhu, Jianxin wrote:
> I am curios. How come the value emin becomes so big? It is
> automatically set, no.
I think I set it when I was calculating a charge density (to get only
the “valence” density). When I picked the
ow hostnames $SLURM_NODELIST
--
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.theochem.tuwie
‘x nn’ is fine, in fact, the whole SCF cycle is fine up to mixer.
I checked all files in the directory for NaN's, there are none.
Elias
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz ⟨https://itp.tugraz.at/⟩
signature.asc
Description: O
1.00 PW and CLM-scaling factors
8 idum, HISTORY
The error keeps happening even after I removed case.broyd*.
Elias
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz ⟨https://itp.tugraz.at/⟩
signature.asc
Description
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 11/10/2015 03:49 PM, Luis Ogando wrote:
> What about to include them in the job submission script ?
The trouble with this is when processes on other nodes are started
with ssh. Then, the environment is not passed on (and the OP says the
option to
first BVS
value is between 1.4 and 2.2 for O, deviations for other species are
rather smaller).
> Good luck.
Thanks, and thank you for your tips.
Elias
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz ⟨https://itp.tugraz.
‘mixer’ without a more explicit message.
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
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 10/30/2015 03:40 AM, Yue-Wen Fang wrote:
> Step 1. write_inwplot
>
> Step 2. x wplot -wf 1 -up
>
> Step 3. x wplot -wf 1 -dn
>
> According to the User guide, these three commands should create
> case*.psink and case*.psiarg " files, but I
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 10/30/2015 12:04 PM, Yue-Wen Fang wrote:
> + x wplot -wf 2 -up -p written on 30Oct2015 at 01:34:44
> NON-ORTHOGONAL AXES
Well, that tells you what happened: ‘wplot’ thinks the axes you
specified are not orthogonal, but you asked it to check the
0:35 > (x) lapw2 -up -p -c -orb
00:00:45 > (x) sumpara -up -d
00:00:33 > (x) lapw2 -dn -p -c -orb
00:00:45 > (x) sumpara -dn -d
00:00:40 > (x) lapwdm -up -p -c
00:00:01 > (x) sumpara -up -d
00:00:40 > (x) lapwdm -dn -p -c
00:00:01 > (x) sumpara -dn -d
00
I had never noticed the behavior
before. I guess this also explains why I sometimes see ‘-it -up; -up;
-dn’, and sometimes ‘-it -up; -it -dn; -dn’.
Elias
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz ⟨https://itp.tugraz.at/⟩
signature.asc
D
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 10/29/2015 05:46 AM, Yue-Wen Fang wrote:
> My question is how to find the band index in the interested energy
> windows in a faster way*?*
Did you try `findbands´ (which is also called by `init_w2w´)? That
would be the ``standard´´ way in
rojections, 7 > 6". How can I add more bands to projections?
“Too many projections” means nproj > nbands; this is not possible.
To have nproj < nbands (disentanglement), simply select more bands in
the first step of ‘write_inwf’.
--
Elias Assmann
Institute of Theo
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 10/27/2015 10:31 AM, Yue-Wen Fang wrote:
> BTW, the band structure (subdir.spaghetti_ene) was written.
This is from Wien2k's ‘spaghetti’ rather than Wannier90.
> $ ~/fang/v1/subdir 17:46:20 >x wannier90 wannier90 error: examine
> the
e complex hopping amplitude H_ij(R):
Rx Ry Rz i j Re Im
I usually just use ‘grep’ to filter out specific hoppings, e.g.
$ grep case_hr.dat -e '^ +0 +0 +0'
for the local terms, or
$ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+) +\1 '
for the diagonal (i=j) terms.
--
Elia
ye if that is the whole difference, but
at least they are much too narrow.) I do not know how that would
happen. Did you apply any post-processing? Choose different units in
Wannier90?
Do your projections pass the other usual tests (spreads, H(R))?
Otherwise, they might just be wrong.
--
Elia
n use the
attached version of write_win_backend.f (just save to SRC_trig/; make
write_win_backend; cp write_win_backend ..). I *think* it should work
as a drop-in replacement without breaking anything.
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz ⟨https://itp.tu
cated by the change of WF centre?
This is probably okay due to periodic repetition of the unit cell.
Wannier90 can be a bit unpredictable in that regard.
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz ⟨https:/
hf calculation.
That is the Fermi energy, which ‘prepare_w2wdir’ takes from ‘$file.scf’
or, failing that, ‘$file.scf2$updn’.
Elias
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz ⟨https://itp.tugraz.at/⟩
_
apw -eece" looks similar to "runsp_lapw -orb".
“Onsite hybrid”/EECE is quite a different beast than “full hybrid”,
and I believe it should pose no problems to w2w/BerryPI. Just run
lapw1 with the appropriate switches (‘-orb’?).
Elias
- --
Elias Assmann
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 10/08/2015 07:34 PM, prasenjit roy wrote:
> I want to obtain the total number of electron in the unit cell, by
> summing over the total charge density within that unitcell and then
> match that number to the "atomic numbers times the respective
>
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 09/28/2015 01:58 PM, Luis Ogando wrote:
> The problem is solved ! The solution was one suggested by Lyudmila
> Dobysheva : reboot the nodes. We will never know the origin of the
> problem, but, honestly, I do not care !
Good to hear that! So,
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
Sounds like a nasty problem … In terms of strategy, I think the first
thing should be to find out if the node is really to blame. If so,
you have to convince the admins and/or find a way to avoid it. If
not, you can turn to figuring out whatever
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
Luis,
First of all, I wonder: To what extent is this problem reproducible?
E.g., does your job always run on the same 4 nodes? Is it always the
same node(s) that are slow? Does the problem also show up in other
calculations (maybe just changing the
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 09/15/2015 08:36 PM, Lawal Mohammed wrote:
> I understand that in gga/lda the Kohn-Sham eigenstates are regarded
> as excited only when the scissors operator is non zero, is this
> correct? If yes then how valid is optical calculation when the
>
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 09/11/2015 11:53 AM, Lyudmila Dobysheva wrote:
> # Routines which can be compiled unmodified OBJS1 = module.o
> errclr.o ... # Routines which may require preprocessing before
> compiling PREOBJS = module.o OBJS = $(PREOBJS) $(OBJS1)
A little
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 09/11/2015 12:48 PM, Laurence Marks wrote:
> I remember that gfortran & ifort are different on this. Ifort does
> not care if XYZ.o is present twice in the list of files to link,
> gfortran does. The Makefile needs editing -- I am a Makefile
>
sion of the code are you using? Can you post the output of
grep Id: SRC_w2w/{almgen.F,l2mmn.f,main.f}
--
Elias Assmann
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
<http://www.ifp.tuwien.ac.at/forschung/arbeitsgru
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On 09/09/2015 06:22 PM, nilofar hadaeghi wrote:
> I really thank You. I will try to find these lines in the source
> code of w2w but any further help would be desirable. BerryPI
> Version 1.2 Python version: 2.7.3 Numpy version: 1.6.2
At least on
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
Thanks everybody for chiming in :-).
On 09/09/2015 06:36 PM, Víctor Luaña Cabal wrote:
> grep -B 5 -A 5 Id: SRC_w2w/{almgen.F,l2mmn.f,main.f}
That is very useful in many cases (or just ‘-C 5’, FWIW), but in this
case, the one line is really all that
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
Hello,
As explained in the UG, one can get the total Kohn-Sham kinetic energy
T_S using the KCX switch of lapw0.
Is it also possible to get the KS kinetic energy corresponding to a
subset of bands (or an energy range)? (To be precise, the kinetic
On 05/07/2015 04:25 PM, Xu Wenhu wrote:
---
!!! Dummy `projections' block for guiding centers !!!
! guiding_centres = .true.
begin projections
1:s
1:s
...
end projections
as many initial projections. Normally, they will just be repeated.
--
Elias Assmann
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier
Hi,
I am a bit late to this thread, but I wanted to point to this earlier
post where I had the same problem:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10349.html
I /think/ I found that the error happened with gfortran but not ifort
(which might help explain how the
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,
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
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
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.
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
(or the
wien2wanner user's guide) should really answer. Please look at that
again, and if it does not become clear, get back to me and tell me what
you intend “V 2” to mean.
Elias
what I have to give for SrVO3?
Regards
wasim
On Mon, Mar 9, 2015 at 8:06 PM, Elias Assmann elias.assm
,
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
elias.assm...@gmail.com mailto:elias.assm...@gmail.com 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
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
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
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
, 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.at/mailman
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
$ 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
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
1 - 100 of 146 matches
Mail list logo
