===
Faculty of Physics
Philipps University Marburg
Renthof 5, 35032 Marburg, Germany
E-mail: Oleg.Rubel at physik.uni-marburg.de
Homepage: http://www.staff.uni-marburg.de/~rubel/
On Thu, 21 Feb 2008, Lyudmila Dobysheva wrote:
Wednesday 20 February 2008 19:23 Oleg Rubel
R R_LIB (LAPACK+BLAS
in the
initialization, but it should not probably be like that.
I will be thankful for any pointers.
Oleg Rubel
===
Faculty of Physics
Philipps University Marburg
Germany
Hallo Robert,
On Thu, 10 Apr 2008, Robert Laskowski wrote:
you should have about 2GB per process. Are you sure you are not running
modified sources,
or you run only one job per node. MPI runs are sometimes not cleaned after
crash, they stay and occupy memory.
I would exclude this
You need to add
-I/opt/intel/mpich/include
(exact path may be specific for your instalation), for instance,
FP FPOPT(par.comp.options): -I/opt/intel/mpich/include -FR -mp1 -w
-prec_div -pc80 -pad -ip -DINTEL_VML
Oleg Rubel
On Fri, 11 Apr 2008, zhchwsd at 163.com wrote:
Dear all
On Mon, 14 Apr 2008, Robert Laskowski wrote:
what is in your $WIENROOT/parallel_options file ?
Here it is:
marc-hn:~ cat $WIENROOT/parallel_options
setenv USE_REMOTE 0
setenv WIEN_GRANULARITY 1
setenv WIEN_MPIRUN mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
-nolocal -np _NP_ -machinefile _HOSTS_ _EXEC_
has eventually solved the problem.
Thank you all for the help.
Oleg Rubel
On Mon, 14 Apr 2008, Robert Laskowski wrote:
you should have
setenv USE_REMOTE 1
Thank you. I will try.
Best regards,
Oleg
for surface-slab [bohr]:
0
Add vacuum in y-direction for surface-slab [bohr]:
0
Add vacuum in z-direction for surface slab [bohr]:
0
Supercell generated sucessfully.
Stored in struct file: GaAs2_mpi_super.struct
3. Edit *super.struct according your needs
Oleg
be changed?
Any suggestions are welcome.
Thank you in advance
Oleg Rubel
===
Faculty of Physics
Philipps University Marburg
, some minor
modification of lapw0 is necessary as reported in the maillist
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012271.html).
Please find below some details. I am ready to share additional information, if
necessary.
I hope this will help.
Best regards,
Oleg
--
Oleg
on the W2k mailing-list, I may have
missed them while the mailing-list was down).
Thanks
Enrico
Oleg Rubel wrote:
My working configuration is: mvapich2-1.2/Intel fortran 11/MKL 10. I use SGE
for job submission that takes care of booting and shutting down MPD. My
experience with IntelMPI
the content of the *.inM file? How can I FIX
Z coordinate and let X and Y to change?
As a note: Setting 0.0 0.0 0.0 0.0 #Atom 63 does results in a desired
behaviour when I want to fix atom 63 completely.
Any suggestion are highly welcome.
Thank you in advance,
Oleg Rubel
--
Oleg Rubel, PhD
.
Oleg Rubel
--
Oleg Rubel, PhD
Scientist
Thunder Bay Regional Research Institute
290 Munro St
Thunder Bay, ON
P7A 7T1, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: rubelo at tbh.net
Homepage: http://www.tbrri.com/~orubel/
-- next part --
A non-text attachment
-- please download just pairhess from the web page (I am
currently on travel so cannot do this simply).
2009/12/8 Oleg Rubel rubelo at tbh.net:
Dear Wien2k Users and Developers,
I attempt to model a cleaved surface of trigonal selenium terminated by Li
atoms using WIEN2k_09.2 (Release 29/9
cause the problem?
Thank you in advance and Happy Holidays.
Oleg Rubel
--
Thunder Bay Regional Research Institute
290 Munro St, Thunder Bay, ON, P7A 7T1, Canada
Homepage: http://www.tbrri.com/~orubel/
and there is no sign of any
error, but it causes SGE demon to die on compute nodes with all consequences.
Did anyone experience a similar problem? What is differently in the behaviour
of lapw1 for the 2nd iteration that may cause the problem?
Thank you in advance and Happy Holidays.
Oleg Rubel
I run Wien2k with MVAPICH2 + ifort 11.0.074 + Intel MKL 10.1.0.015 on a regular
basis. It is very stable. I used maximum 256 cores and can provide further
details, if necessary.
Oleg
--
Oleg Rubel, PhD
Thunder Bay Regional Research Institute
Homepage: http://www.tbrri.com/~orubel/
Laurence
Again, you can check it by enforcing a full diagonalization after the case
converged with -it. In my experience, the iterative diagonalization was always
accurate.
Oleg
On 3/24/2010 at 3:33 PM, in message
20100324213325.819170kmzv9uzy0w at mail.physics.auth.gr,
msoumeli at physics.auth.gr
on dedicated
hosts.
If this work, you need to adjust WIEN_MPIRUN in $WIENROOT/parallel_options file
according to your finding in step 2 and disable ssh/rsh as suggested by Prof.
Marks and you are ready to go :)
I hope this will help,
Oleg
--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional
Hi Oleg,
are you talking about Coulomb potential? If yes, then it is 0. (Strictly
speaking 0 is its Fourier coefficient at k = 0.)
I hope this will help.
Oleg
--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro
it by hand. Oleg.
06.08.10, 08:23, Oleg Rubel rubelo at tbh.net:
Hi Oleg,
are you talking about ? If yes, then it is 0. (Strictly speaking 0 is its
Fourier coefficient at k = 0.)
I hope this will help.
Oleg
--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research
, it would be great to reproduce results of Saghi-Szabo
et al. [PRL 80, 4321 (1998)] obtained using Berry's phase approach.
Thank you in advance
Oleg
--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay
Dr. Blaha, together with my colleagues, who have an expertise in Computer Eng.,
we eager to start working on this project immediately. Shell we address our
inquires directly to you or some of your colleagues?
Thank you
Oleg
On 4/15/2011 at 7:02 AM, in message 4DA825B6.3040007 at
Here is an example on calculation of a formation energy for antiphase
boundaries in III-V semiconductors using Wien2k
(http://www.tbrri.com/~orubel/publications/2009/IntJMolSci_v10_p5104_y2009.pdf)
I hope it will help.
Oleg
On 12/24/2012 at 9:11 AM, in message
at the moment. Let me take a
look.
Thank you
Oleg
On 1/6/2013 at 12:48 PM, in message
1357494529.9587.YahooMailNeo at web172102.mail.ir2.yahoo.com, mostefa
djermouni
djermouni_mostefa at yahoo.fr wrote:
Dear Oleg Rubel,
Thanks for your interesting, I have worked with BerryPI-code and I
useful and are looking forward to hear about
your experience with it. Please address you questions/concerns/bug reports to
me or Dr. Samuel Pichardo (pichards at tbh.net).
Best regards
Oleg
--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics
/tutorials/tutorial2
Thank you
Oleg
--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: orubel at lakeheadu.ca
Homepage: http
Dear Hajar,
I was trying to do a supercell calculation (hydrogenated graphenewith 64
atoms) within 4×4×2.
It is unlikely to run such a job on a single processor. You need to
consider a parallel MPI version (see Sec. 5.5 of the UG).
Does 4×4×2 refer to the k-mesh? If yes, this is too dense.
the scf calculation with lower RKMAX (=2).
Is there any suggestion except considering a parallel MPI version? (I
use .machines file to do parallel calculation)
Thanks a lot, again.
Best Regards
Hajar
*From:* Oleg Rubel oru
-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: oru...@lakeheadu.ca
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
Assmann wrote:
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
.
On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel
oru...@lakeheadu.ca mailto:oru...@lakeheadu.ca
wrote:
Dear Elias,
Thank you for the reply.
Here is one more guess: mixed units
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Oleg Rubel
[oru...@lakeheadu.ca]
Gesendet: Mittwoch
There are not many options:
* increase the Rmt (it depends on how much room do you have between Gd
and Co);
* lower down the Ecut energy, e.g. -10.8 Ry (I never tried below -10 Ry,
but hopefully it is possible).
Oleg
On 18/06/2013 7:23 AM, mouhamed mahdi wrote:
Dearwien users
I have
As far as I know, P. Blaha and his group did a calculation for several
hundreds of atoms, which is closer to your aim. I will make a comment
based on my experience with ~100 atoms supercell.
*k-points: 1-kpt should be sufficient for relaxation of atomic
positions; for optics you probably need
If you are talking about a mixed (MPI k-parallel) job, there are
suggestions in FAQs: http://www.wien2k.at/reg_user/faq/pbs.html
I use SGE scheduler and the following parallel_options file:
setenv USE_REMOTE 0
setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1
setenv WIEN_MPIRUN mpiexec
Dear Luis,
Can you run other MPI codes under SGI scheduler on your cluster? In any
case, I would suggest first to try the simplest check
mpiexec -n $NSLOTS hostname
this is what we use for Wien2k
mpiexec -machinefile _HOSTS_ -n _NP_ _EXEC_
the next line is also useful to ensure a proper
just one node.
Many thanks again,
Luis
2013/7/11 Oleg Rubel oru...@lakeheadu.ca
Dear Luis,
Can you run other MPI codes under SGI scheduler on your cluster? In any
case, I would suggest first to try the simplest check
mpiexec -n $NSLOTS hostname
this is what we use
Dear Users of Wien2k and WIEN2WANNIER:
We came across a minor compatibility issue between WIEN2WANNIER and a newer
version Wien2k (v12 and above).
Apparently, the complex calculation is not resolved properly by w2w. The
following line in 'w2w' script searches for a pattern lapw1 -c in a
dayfile
Your warnings are completely natural. The initial set of equivalent
atoms will be broken by defects introduced. My suggestion will be
(1) run x nn and accept the structure file it proposes instead of the
original one, then
(2) run x sgroup and accept the structure file in case there will be
Please refer to the FAQ QTL-B error: http://www.wien2k.at/reg_user/faq/qtlb.html
I hope this will help.
Oleg
Original message
From: nju...@sina.com
Date: 03-09-2013 21:49 (GMT-05:00)
To: wien wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] total energy
Hi everybody:
The content of an error file can shine light on the origin of your problem.
Oleg
On 2013-09-08 5:24 AM, DibyaR Prakash dibyaprakash...@gmail.com wrote:
Hello Sri
I am facing a problem while calculatiing optical properties. The
following error is coming
[dprai@cluster Ba2FeReO6]$ x joint
Did you run x lapw1 -band before? If not, the reason can be a mismatch
between your k-list and the vector file.
I do not want to discourage you, but the band structure for large sells
(supercells) does not look very pretty. The density of states (especially
PDOS) can be more informative.
Oleg
line? Is *.output1 in place? Other
than that: no idea. Sorry.
Oleg
On Tue, Sep 10, 2013 at 11:34 AM, sikandar azam sikandar...@yahoo.comwrote:
Thanks sir Oleg Rubel,
I alraedy run the command
x lapw1 -band.
And after that i edited the
edit.case.insp
and after that when i run the
x
The fact that _all_ your jobs terminated at the same time indicates that
the reason is likely outside of Wien2k. I will describe how would I
approach this problem.
The error file is not always informative. It is created for each
executable when starting and is cleaned up upon its successful
In this case I am inclined to think that the cause for termination is
not Wien2k.
Do you use a job scheduler? If yes, there should be a log file created
by the scheduler. (location of the file depends)
If you submit the calculation with 'nohup' command, there is a nohup.out
file.
Those
You can make XCRYSDEN to plot the potential like you plot the electron
density with a few tricks following Laurence's suggestion.
The option R2V needs to be activated in case.in0 (see Sec. 7.1.3 if
the UG). Then re-run LAPW0 to create the file case.vcoul (this file
is normally empty, if I
). An example of such a plot as well as my
case.vcoul, case.rho and case.struct have been enclosed.
Cheers,
Salman
--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone
in is
variationof coulomb potential respect to just one dimension where vacuum
and slab are elongated(V-Z). An example of such a plot as well as my
case.vcoul, case.rho and case.struct have been enclosed.
Cheers,
Salman
--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
PM, Peter Blaha
pbl...@theochem.tuwien.ac.at wrote:
ForwardedMessage.eml
Subject:
Re: [Wien] Reg: BerryPI calculation
From:
Oleg Rubel oru...@lakeheadu.ca
Date:
10/13/2013 06:14 PM
To:
w...@zeus.theochem.tuwien.ac.**at wien@zeus.theochem.tuwien.ac.at
If you plan to displace one
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
It is hard to say anything specific without knowing which element you
are talking about (please provide *.struct file next time). I would
guess that RMT less than 2 Bohr is not realistic for elements with 4P
core electrons. If you want to keep those electrons as valence, the Ecut
should be
energystates: -0.07844
:NOE : NUMBER OF ELECTRONS = 48.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5066195849
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
On 01/11/2013 12:58 PM, mostefa djermouni wrote:
Dear Oleg Rubel,
I have calculated the spontaneous polarization
If you would like to explore multicore parallelism, please check
OMP_NUM_THREADS environment variable.
In bash:
$ export OMP_NUM_THREADS=4
should enable up to 4 cores per process.
Oleg
On Sun, Nov 3, 2013 at 9:26 AM, Michael Sluydts
michael.sluy...@ugent.be wrote:
Hello Lei,
Have you set
, -0.53338169147260672]
+++
On 04/11/2013 3:35 AM, Shahrbano Raheme wrote:
Dear Prof Oleg Rubel,__
I went trough tutorials 1 and 2 of the BerryPI, and could reproduce the
results without any problems.
But, now I would like to calculate the spontaneous polarization
Dear Shahrbano,
Here, we just import simply run_lapw without any flags to make sure that
our run is similar to your run, sine we are not aware about your used
flags such as in1ef or -cc 01 or -i 800 or something else. Did you
use any flags?
Sure, you can tighten the convergence, but
Dear Shahrbano,
it's good to hear that everything worked with the fresh install. I am
also interested to trace the origin of your previous problems, but I
cannot reproduce the error. If you still have an access to the previous
installation and can reproduce both correct and incorrect results,
Dear Shahrbano
... But, we still do not know what is the role of * in tmp=$(grep
lapw1 *-c $SEEDNAME.dayfile). As far as I know –c flag is necessary
when inversion symmetry is break down and complex calculations are needed to
be performed by the WIEN2k code. I am not aware about *-c flag.
Dear Shahrbano,
... Although we could reproduce
the SP of the sample, P_s= P_z(lambda1)- P_z(lambda0) = 0.312113863793-
1.52399256575e-11 = 0.31211386360 C/m^2 which is very close to the
readme file (but not exactly the same as it P_s= P_z(lambda1)- P_z(lambda0)=
Dear Shahrbano,
Do you think that the intermediate is necessary? By transition I meant
transition between lambda0 as the centrosymmetric phase and lambda1 as the
noncentrosymmetic phase.
You do not have to calculate intermediate structures, but Eq. (2) in
Phys. Rev. B, 1993, 47, 1651-1654
Hello Junaid
A good example is GaN. You plot the total energy vs volume for zincblende
and wurtzite structures. The one that comes lower is the stable structure
at ambient conditions.
I hope this helps
Oleg
On Dec 27, 2013 4:23 AM, Junaid Munir junaid_ij2...@yahoo.com wrote:
Respected
A good starting point will be the mailing list search:
http://www.mail-archive.com/search?q=supercelll=wien%40zeus.theochem.tuwien.ac.at
Oleg
On Mon, Dec 30, 2013 at 8:53 AM, Mouna Mesbahi mouna.mesb...@yahoo.fr wrote:
Hello user’s wien2k
I want study the structure of Cu2SnS3 but in this
Dear Wien2k Users,
All the best to everybody in the New 2014!
For those who are interested in calculation of polarization and
related properties, the new version of BerryPI v1.1 is out
(https://github.com/spichardo/BerryPI/releases)
The new features include:
- spin polarization
- spin-orbit
Dear Users and Developers,
I attempt to print WF coefficients using the option 'WFPRI' in
'case.in1(c)' file. It works well for a serial run, but fails in
MPI-parallel execution (x lapw1 -p). The program crashes with a
segmentation fault after eigenvalues for the first k-point are written
in
insight.
Best regards
Oleg
On Wed, Jan 8, 2014 at 4:33 AM, Elias Assmann elias.assm...@gmail.com wrote:
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
Hello Robert,
good to hear from you :)
print option for lapw1 was never meant to work with mpi.
Why would you want to print such huge Hamiltonians in ascii.
I need Fourier coefficients, which we use to unfold the band structure
of a supercell. So far we dealt with small cases and output1 was
Dear Elias,
thank you so much for the help.
I attach a little program for converting the ‘vector’ file to plain text,
maybe this can help. This was just a quick hack (derived from
‘join_vectorfiles’), but it worked for me.
I tried to compile the FORTRAN code you attached. It has the include
In case your host is an insulator, alloying may turn it into a metal
(depending in details). Then the convergence on a coarse k-mesh will
be bad. As a work around, you can try to add temperature smearing
(TEMP option in case.in2) with the value of 0.003 Ry. The obtained
total energy should be
It would be helpful to give a hint of the structure you attempt to
calculate (better enclose the structure file).
Oleg
On Jan 16, 2014 8:49 PM, Hua Peng penghu...@gmail.com wrote:
Dear Wien2k users,
I have questions about the Wien2K force output.
After I run run_lapw -fc 0.01 -p , the
Dear Rahimi,
here is what I understand from reading the paper:
As far as I know SO has been very recently implemented in the BerryPI
code by Oleg Rubel (after publishing the Nature Commun.) . I am not sure
whether the BerryPI developed by Oleg was used in the above paper. Maybe
you had your own
It is getting complicated when you do both MPI + k-point
parallelization. In large calculations there is usually less k-points. Will
it be possible to test MPI with the local scratch without k-point
parallelization (i.e., k-point run sequentially)? This will help to mediate
problems mentioned by
I did not work with surfaces of metals, but in the case of compound
semiconductors you actually count the number of electrons per dangling
bond. For example in GaAs there are 2e per bond: 3/4e from Ga and 5/4e from
As (group III and V, respectively). At the surface, dangling electrons will
Please, check this text:
http://onlinelibrary.wiley.com/book/10.1002/9780470447710
Chapter 7 Equilibrium Phase Diagrams from Ab Initio Thermodynamics (pages
163-177) can be a good starting point.
Oleg
On Fri, Feb 21, 2014 at 7:51 AM, MAHDI SALMANI HIRMAND
mahdisa_ri...@yahoo.com wrote:
Dear
Approximately, the Fermi energy must be about -0.056 Ry in correct
conditions, but I obtain -0.088 Ry.
The arbitrariness of Ef is dicussed in FAQ:
http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html
I would suggest not to be concerned about the value of Ef at all, as long
as the band
In case this is an MPI job, the problem could be related to CPU affinity.
We wad to deal with that while running MPI jobs under MVAPICH2. The
solution was
setenv MV2_ENABLE_AFFINITY 0
Oleg
On Tue, Mar 11, 2014 at 3:26 PM, Laurence Marks l-ma...@northwestern.edu
wrote:
OMP_NUM_THREADS is
A snapshot of your structure and an enclosed structure file will be
helpful. One possible reason for metallic occupancy could be due to
dangling bonds. A proper selection of the surface plane can help to
eliminate them.
Oleg
On Tue, Mar 25, 2014 at 9:34 AM, mourad boujnah
Looking into a definition file can help to narrow down the problem:
$ echo $SCRATCH
$ cat lapw1.def
$ cat hf.def
in *def files you should see the vector files appended with a path to
scratch.
Oleg
On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet pascal.bou...@univ-amu.frwrote:
Dear all,
I
The approach is similar to a regular BS plot, but please do not forget:
1) run 'x lapwso' after lapw1
2) activate '-so' when you call spaghetti
Oleg
On Mon, Apr 14, 2014 at 3:58 PM, Riemann Derakhshan
riemann.derakhs...@gmail.com wrote:
Dear Wien2k user
I hope You are fine
I want to
., from XCRYSDEN)
* run 'x laps1'
* run 'x lapwso'
* go to w2web Tasks Bandstructure
* proceed as usual, but activate '-so'
I hope this will help
Oleg
--
Oleg Rubel
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A
Ups...
* run 'x laps1 -band'
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
The problem could be related to the stacksize. Consider setting it to
unlimited. The command line looks different under different environments.
Here is one possibility:
$ ulimit -s
$ ulimit -s unlimited
You can also check the memory usage during the run via
$ top
Oleg
On Wed, Apr 16, 2014
Double '//' could be a problem, possible origin -- SCRATCH environment variable.
Oleg
On Mon, May 26, 2014 at 11:24 AM, Brahim ABRAIME b.abra...@gmail.com wrote:
Dear users
I need help for this problem:
System Error
Can't read file //home/abraime/WIEN2k/Test/Test.outputd.
--
From my experience with CdTe the effective mass is affected by mBJ. I
have not quantified m*, but the curvature looks optically very
different.
Oleg
On Fri, May 30, 2014 at 12:55 PM, Luis Ogando lcoda...@gmail.com wrote:
Dear Tran,
Thank you for your comment.
I am interested in
Sometimes it happens. In xcrysden go to Modify Atomic radius
There it is possible to set the chemical connectivity factor for individual
atoms.
Oleg
On May 30, 2014 5:25 PM, Brahim ABRAIME b.abra...@gmail.com wrote:
*Dears users and developers,*
*Is it normal that there is no bonds
of compound alloys.
You can find it at the Unsupported software goodies section (
http://www.wien2k.at/reg_user/unsupported).
I will be happy if you find a use for it in your research. Please share
your experience through this mailing list.
Best regards
Oleg
--
Oleg Rubel
Scientist, Thunder Bay Regional
Dear Wien2k Community:
I wonder if mBJ can be useful in calculation of polarization-related
properties. There are narrow gap semiconductors (like InN), which turn into
semi-metals with a pure LDA. For polarization calculations we need a finite
band gap, so LDA+mBJ could be an option.
However, it
Generally, it is advised to run SCF without SOC first. Also, I have seen
some ghost states appear in SOC calculations with additional LO where you
don't need them.
I hope this helps
Oleg
On Jul 2, 2014 9:12 AM, liumin liumin3683...@163.com wrote:
Dear Prof . Blaha and all:
I have a
.
Thank you
Oleg
On Sun, Jul 20, 2014 at 6:57 AM, mostefa djermouni
djermouni_most...@yahoo.fr wrote:
Dear Oleg Rubel,
Please I have 2 questions:
First, I repeat your tutorial_1 (BaTiO3) with Berrypi_1.1, but
unfortunately, I have found this attached results, could you please help
me
It seems that you have units set to Angstroms (unit=ang), but the
actual values are in Bohr (8.178738 Ang would be too much).
Oleg
On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang miz...@eng.ucsd.edu wrote:
Dear Professor and all users,
I just installed the WIEN2K package and everything seems
If you would resubmit your request to the mail list WITH the structure
file, someone can possibly help.
Oleg
On Thu, Aug 28, 2014 at 9:19 AM, sikandar azam sikandar...@yahoo.com wrote:
Dear All please help me
I am making the supercell,
when i give
x supercell command
then i get this
I faced a similar problem since my MKL is old. There is a new
preprocessor variable mkl_scalapack. The work around was to add
-Dmkl_scalapack to FPOPT. My FPORT look like this:
FPOPT = $(FOPT) -DFFTW3
-I/home/dwillic1/software/fftw/3.3.3/intel-mvapich2-1.9/include
-Dmkl_scalapack
I hope this
I would suggest to take a look at Wannier functions (w2w package in new
Wien2k).
Oleg
On Oct 30, 2014 3:43 PM, Oliver Albertini o...@georgetown.edu wrote:
Dear Wien2k users,
I am studying hybridization between d and s orbitals, on the same atom,
as it bonds to other atoms. I would like to
Dear Mostefa,
the files you asked are enclosed. Please try and let me know whether
it works for you. Note that the option -p... is not needed any longer.
Thank you
Oleg
On Fri, Nov 28, 2014 at 6:12 PM, mostefa djermouni
djermouni_most...@yahoo.fr wrote:
Dear Oleg Rubel
I need a structural
/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--
Oleg Rubel
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
It might be unrelated, but worth a try. I had a similar problem once with
MVAPICH2. It was solved by setting up this environment variable in the
submission script
setenv MV2_ENABLE_AFFINITY 0
You can also check which core each process is bound to using taskset command.
The same command also
Dear Wien2k community,
I compiled Wien2k v14.2 with Intel Composer XE 2013, mvapich2 v1.9 and FFTW
v3.3.0
Both serial and MPI versions compiled error free, however the MPI code crushed
in LAPW0 with segfault when executed on 8 cores.
It crashed when calling an FFTW subroutine:
call
I have an update: It was FFTW v3.3.0 fault. This version is too old. The
error is gone with FFTW 3.3.3
Oleg
On 29/01/2015 2:27 PM, Oleg Rubel wrote:
Dear Wien2k community,
I compiled Wien2k v14.2 with Intel Composer XE 2013, mvapich2 v1.9 and FFTW
v3.3.0
Both serial and MPI versions
If the structure you aim for is FCC, the starting point will be to set up “P”
type lattice with 4 atoms labeled as inequivalent Ce1, Ce2, Ce3, Ce4.
Even after that “group” will find more than 1 symmetry operation during the
initialization. You can possible edit the structure file and remove all
It might be useful to provide more information from Optimize volume,
c/a-ratio, …”
Just include the whole page (list of scf files read, EOS fitting tables).
Oleg
On Feb 25, 2015, at 14:22, delamora delam...@unam.mx wrote:
Dear Wien comunity,
I calculated BaRuO3
Cubic P (SG 221)
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