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
(
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://www.ifp.tuwien.ac.at/cms
.
Elias
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Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
http://www.ifp.tuwien.ac.at/cms/
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script, e.g.
perl -lne '@x = split; $sum=0; $sum+=$_ for @x[1,2,3]; print
join(qq(\t), $x[0], $sum)'
or …
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Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
http://www.ifp.tuwien.ac.at/cms/
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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
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
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
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
to the interaction with O.
Okay, good to know.
Many thanks,
Elias
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Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
http://www.ifp.tuwien.ac.at/cms/
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or 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
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
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/
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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
!!!
!!!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, only: int32
implicit none
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
-in 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] case numberofparallelfiles
!!!
!!! Copyright 2013 Elias
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
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.
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
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
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 ./
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,
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
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 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
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
a
more meaningful error message (compile with `-g´, debug print
statements, ...).
Elias Assmann
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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
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
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
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?
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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 06/13/2013 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
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
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
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
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
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
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
+2 ${scratch}$case.mme_$i$updn ${scratch}$case.mme$updn
endif
...
end
Thank you,
Elias Assmann
, 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 if I need to worry about it?)
The warning is given for some, but not all, of the Sr atoms
.
Elias Assmann
PS: I will of course give details about the calculation on demand, but
right now I do not know what is relevant.
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
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