Please check fold2Bloch/Utils/ubs_dots.m
It is a matlab script. Variables in “Init. parameters” section should be
modified for your individual structure.
If I recall correctly, matlab R2014a was the latest version that creates
“petty” dot plots. Mathworks modified their plot engine later and ackn
>> Dr. Sanjeev Kumar Srivastava
>> Associate Professor
>> Department of Physics
>> Indian Institute of Technology Kharagpur
>> Kharagpur 721302
>> India
>>
>> Ph.: 0091-3222-283854 (Office)
>> 0091-3222-283855 (
I was able to reproduce the error, which apparently comes from the fact that
the energy range (ERANGE variable) does not capture the data. The Fermi energy
should also be adjusted to the actual value in the calculation. Couple of other
things should be taken care of in the ubs_dots.m, such as ‘G
As far as I know it is only possible to do the decomposition for a group of
bands that are separated by the band gap.
For the moment, the code selects all occupied bands and prints a message
[ BerryPI ] Number of bloch bands is [[1, 40]]
This range is passed further when preparing *.inwf fi
The Ti-O bond length should be about 3.74 Bohr.
Here is a useful resource for the structures to compare:
http://rruff.geo.arizona.edu/AMS/minerals/Anatase
I hope it will help
Oleg
On Wed, Feb 1, 2017 at 2:21 AM, Rajneesh Chaurasiya
wrote:
> Dear Wien2k user,
>
> I want to compute the electron
The electric field in Wien2k is produced by adding a cell periodic (saw-like)
potential. This implies that the field is not uniform. Half of the cell
experience an opposite field. It is not the same as an external electric field
in VASP.
What are the properties you interested in?
Oleg
> On Fe
It seems to be a feasible task. The saw-like potential will do the job. A
special care should be taken when positioning the 2D layer. It should be
situated midway between kinks of the saw potential. The best would be to plot
the potential along the lines to verify.
I hope this will help
Oleg
There is an environment variable WANNIER_ROOT, which should point to
the root folder of your Wannier90 installation. Here is an example in
bash on my machine:
$ export WANNIER_ROOT=/home/oleg/WANNIER90-2.0.1
and a check should return
$ env | grep WANNIER_ROOT
WANNIER_ROOT=/home/oleg/WANNIER90-2.
Dear Wien2k community,
there is an opening for 1-2 PhD students in the area of computational
materials science. Details can be found at
http://olegrubel.mcmaster.ca/jobs.html
If interested, please contact me directly.
Best regards
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science
Thank you, Ali, for the bug report and Gavin for the analysis!
BerryPI is fixed (https://github.com/spichardo/BerryPI) and there is
no need to change w2w. I have not done extensive tests, but Tutorial 1
worked in the SP mode.
I hope your calculation will now work too
Oleg
--
Oleg Rubel (PhD
The wien2wannier comes with wien2k, but the wannier90 does not. It is,
however, straightforward to install wannier90.
Thanks
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
this will help
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
On 2018-01-10 10:32, S
this does
not help, I would suggest looking into the structure more carefully,
tetragonal distortion, compare with experiment, etc.
I hope it will help
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton
: What is the spontaneous polarization of
GaN? or What is the polarization of (In,Ga)N? What matters is the
difference only.
I hope this will help.
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario
d take the charge obtained
by a displacement perpendicular to the bond as a "true" ionic charge.
I hope this will help.
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L
file are from PBE, if I am not mistaken. I wonder if core
states are computed self-consistently using hybrids, where the
corresponding eigenvalues can be found?
Thank you in advance
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280
-elastic coefficients as change of 0.07 in the second decimal point
of Re_eps for such a small strain is too much.
Once again, there are no problems when the strain tensor does not break
the zinc-blend cubic symmetry.
Any thoughts are highly appreciated.
Thank you in advance
Oleg
--
Oleg Rubel
lly converged.
In terms of cpu-time at least for such cells it is not really a problem
to use a 100 100 100 grid (or more).
Best regards
Peter
On 09/03/2018 05:33 AM, Oleg Rubel wrote:
Dear Wien2k community,
I try to compute opto-elastic properties of InP (zinc-blend
structure). It is relate
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
<1356358290.40124.YahooMailCla
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
wrote:
> Dear Oleg Rubel,
>
> Thanks for your interesting, I have worked with BerryPI-code and
will find BerryPI 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, De
ree/master/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
Home
Dear Wasim,
for the peroskite structure, make sure that you run 'mini' for each and every
combination of volume & c/a (non-centrosymmetric structure) with tight force
convergence (lower than 1 mRy/Bohr) in order to ensure smooth energy profile.
The number of k-point is reduced due to the symmet
//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
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: oru...@lakeheadu.ca
Homepage: h
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.
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
*To:* wien
//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
Fax: +1-807-3441948
E-mail: oru...@la
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 maili
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 t
hr_dat file.
Regards
wasim
On Wed, Jun 12, 2013 at 10:34 PM, wasim raja Mondal
mailto:wasimr.mon...@gmail.com>> wrote:
Hi oleg
Thanks.
On Wed, Jun 12, 2013 at
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]" im Auftrag von "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 wien2k_
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 -machinef
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 $NSLOTS hostname
this is what we use for Wien2k
mpiexec -machinefile _HOSTS_ -n _NP_ _EXEC_
the next line is also useful to ensure a proper CPU
t;Related to -sgi option, I am using -pbs option because PBS is the
> queueing system. As I said, I works well for parallel execution that uses
> just one node.
>Many thanks again,
> Luis
>
>
>
> 2013/7/11 Oleg Rubel
>
>> Dear Luis,
>>
Dear Users of Wien2k and WIEN2WANNIER:
We came across a minor compatibility issue between WIEN2WANNIER and a newer
version Wien2k (v12 and above).
Apparently, the complex calculation is not resolved properly by w2w. The
following line in 'w2w' script searches for a pattern "lapw1 -c" in a
dayfil
Your warnings are completely natural. The initial set of equivalent
atoms will be broken by defects introduced. My suggestion will be
(1) run "x nn" and accept the structure file it proposes instead of the
original one, then
(2) run "x sgroup" and accept the structure file in case there will
Please refer to the FAQ QTL-B error: http://www.wien2k.at/reg_user/faq/qtlb.html
I hope this will help.
Oleg
Original message
From: nju...@sina.com
Date: 03-09-2013 21:49 (GMT-05:00)
To: wien
Subject: [Wien] total energy
Hi everybody:
when I use Wien2k to calculate th
The content of an error file can shine light on the origin of your problem.
Oleg
On 2013-09-08 5:24 AM, "DibyaR Prakash" wrote:
> Hello Sri
>
> I am facing a problem while calculatiing optical properties. The
> following error is coming
> [dprai@cluster Ba2FeReO6]$ x joint -up
> JOINT - ERROR
>
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
ou have the 1st line? Is *.output1 in place? Other
than that: no idea. Sorry.
Oleg
On Tue, Sep 10, 2013 at 11:34 AM, sikandar azam wrote:
> Thanks sir Oleg Rubel,
> I alraedy run the command
> "x lapw1 -band".
> And after that i edited the
> edit.case.insp
> and afte
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
c
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 fil
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 reme
ct 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
Adjunct Professor, Dept Physics, Lakehead Univ
case.in0 and then lapw0 and lapw5, however what I am interested 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
--
Ole
example file in your mail.
> Thanking you
>
>
> On Mon, Oct 14, 2013 at 12:27 PM, Peter Blaha <
> pbl...@theochem.tuwien.ac.at> wrote:
>
>>
>> ForwardedMessage.eml
>> Subject:
>> Re: [Wien] Reg: BerryPI calculation
>> From:
>> Oleg Rubel
>
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
, 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
2k 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
d I misinterpret 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,
O
can be much faster.
On Fri, Oct 2, 2009 at 8:56 AM, Oleg Rubel wrote:
> Dear Wien2k Users and Developers,
>
> I calculate desorption of a dimer from a surface of III/V semiconductor using
> WIEN2k_08.3 (Release 18/9/2008). In this calculation, I would like to
> restrict the
.
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
een cured in the version that is
on the web -- please download just pairhess from the web page (I am
currently on travel so cannot do this simply).
2009/12/8 Oleg Rubel :
> Dear Wien2k Users and Developers,
>
> I attempt to model a cleaved surface of trigonal selenium terminated by Li
&g
Dear Peter and Laurence,
thanks a lot for the help. I replaced main.f, and now pairhess works perfectly.
Oleg
>>> Peter Blaha 12/09/09 2:41 AM >>>
The update is not yet on the web. (next release).
I attach main.f, where the proper initialization of norigs=0 fixes the pro
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/
y does not interrupt the calculations 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
Oleg
--
Oleg Rubel, PhD
Thunder Bay Regional Research Institute
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Homepage: http://www.tbrri.com/~orubel/
>>> Laurence Marks 12/24/09 1:16 AM >>>
I have not yet had a chance to install the very latest version of
Wie
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
I would try to force the full diagonalization using a control file ".fulldiag"
starting from the first SCF cycle in order to see whether the problem comes
from the iterative diagonalization.
Oleg
--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Profe
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>,
wrote:
> At first I tried
unning, it
is good to login to hosts and make sure that all processes run 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
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
e). It
> seems to me I need to calculate it "by hand". Oleg.
>
>
>
> 06.08.10, 08:23, "Oleg Rubel" :
>
>> Hi Oleg,
>>
>> are you talking about ? If yes, then it is 0. (Strictly speaking 0 is its
> Fourier coefficient at k = 0.)
&
http://www.tbrri.com/~orubel/jobs.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: orubel at lakeheadu.ca
Homepage:
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, Thunde
Dear Dr. Blaha, thank you for the reply.
> No, the Berry phase approach is not implemented.
Would that be a useful extension? Is it possible to expect developers' support
while working on implementation of this functionality? In would be nice to have
that option in Wien2k since major PW package
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
>>> theo
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 belo
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 for
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
wrote:
> Hello Lei,
>
> Have you set up your .machines file
[-3.3097243717349902e-05,
3.3097703644459985e-05, -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 wo
Dear Mostefa,
For a long time we wanted to enable spin polarization in BerryPI. Maybe
it is the right time to look at it.
How can I calculate spontaneous polarization ? whith "LSDA+U and
antiferromagnetic state (AFM-C)" or "LSDA and Non-Mgnetic state (NM)".
AFM-C will require a larger cell
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 please
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 "
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)=
> 0.31140111708550217-
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" wrote:
> Respected community members,
>
> Given
A good starting point will be the mailing list search:
http://www.mail-archive.com/search?q=supercell&l=wien%40zeus.theochem.tuwien.ac.at
Oleg
On Mon, Dec 30, 2013 at 8:53 AM, Mouna Mesbahi wrote:
>
> Hello user’s wien2k
> I want study the structure of Cu2SnS3 but in this structure Cu and Sn ar
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 coup
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 case.
insight.
Best regards
Oleg
On Wed, Jan 8, 2014 at 4:33 AM, Elias Assmann 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: localho
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 inclu
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 taken
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" wrote:
> Dear Wien2k users,
> I have questions about the Wien2K force output.
> After I run run_lapw -fc 0.01 -p &, the calculation converged
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 y
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 Mi
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
transfer
Please check
x lapw2 -qtl
This can help to identify the band character (s, p, ...) as well as which
atom it belongs to.
Oleg
On Feb 20, 2014 9:04 AM, "ali ghafari" wrote:
> Dear Prof.Blaha and users
> I have found out that the number of occupied band can be find in
> case.scf2. while I would lik
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:
>
>
> 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 stru
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
wrote:
>
> OMP_NUM_THREADS is only for openmp, not for m
A new version of BerryPI (v1.2) is released at
https://github.com/spichardo/BerryPI/releases
in order to keep up with the changes in wien2wannier
As always, reports are very welcome.
Oleg Rubel
On Thu, Feb 13, 2014 at 10:56 AM, Elias Assmann
wrote:
>
> Dear Wien2k users,
>
> A ne
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 wrote:
> Dear Users an
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 wrote:
> Dear all,
>
> I am facing a problem whi
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
(e.g., 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 Phy
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