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
--
+2 ${scratch}$case.mme_$i$updn ${scratch}$case.mme$updn
endif
...
end
Thank you,
Elias Assmann
.
Elias Assmann
PS: I will of course give details about the calculation on demand, but
right now I do not know what is relevant.
, 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
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
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
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
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
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
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?
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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
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
a
more meaningful error message (compile with `-g´, debug print
statements, ...).
Elias Assmann
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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
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
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
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,
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
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
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
!!!
!!!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
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.
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removed ‘*.clm*_old’, it seems to run fine.
This is WIEN2k_13.1 compiled with gfortran.
Elias
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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.
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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
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to the interaction with O.
Okay, good to know.
Many thanks,
Elias
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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
this program, you should definitely
upgrade.
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Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier
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.
--
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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], $sum)'
or …
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.
Elias
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(
0 MB)
forrtl: severe (24): end-of-file during read, unit 4, file
/home/lapw/fccNi.weightup
You need to run ‘x lapw2 -fermi’ to get the ‘weight’ files.
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On 09/24/2014 03:32 AM, Zhu, Jianxin wrote:
Sorry for disturbing you this afternoon.
It is for me to apologize for inflicting this problem on you (and on
other wien2wannier users, I fear) through my choice to use UTF-8
characters in some wien2wannier messages. I chose to use those
Hi Pablo,
On 10/13/2014 03:55 AM, delamora wrote:
I want to include the DMFT into the calculations and apparently
wannier90 does this type of calculations, but I cannot see how to do them. The
wannier90 user-guide does not even mention DMFT.
Is there a guide for these type
worked fine in my tests.
Currently I do not know what causes this problem and would appreciate
any feedback. I apologize for the inconvenience to gfortran users and
will post back here if there are any new developments.
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$ cp CASE.eig CASE.eigup
$ cp CASE.eig CASE.eigdn
$ x wannier90 -so
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, you can try “reversing” the input code …
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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
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
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4.8.2.
Elias
PS: Should this be considered a bug in gfortran? I am wondering if I
should submit a bug report.
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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 03/17/2015 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,
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
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.
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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.
(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
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
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
as many initial projections. Normally, they will just be repeated.
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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
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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.
--
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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.
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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.
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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’.
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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
for the help!
Elias
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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
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‘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
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1.00 PW and CLM-scaling factors
8 idum, HISTORY
The error keeps happening even after I removed case.broyd*.
Elias
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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
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/v0.3.0)
Happy plotting!
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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
‘mixer’ without a more explicit message.
Elias
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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
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D
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
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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
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/⟩
_
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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
>
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
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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
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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
>
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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,
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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
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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
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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
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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
>
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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
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
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
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