Dear Prof. Blaha,
Thank you for a rapid and detailed answer. This helps a lot!
Best regards,
Lukasz
On 9/10/2018 11:49 AM, Peter Blaha wrote:
1. CHARGE CONVERGENCE: I know this has been discussed before, but it
seems it didn't change in Wien2k_18. Here is a typical example of the
charge
Dear All,
Sorry for a longer email, but couple of things have accumulated. I have
three questions, one on charge convergence, another one on setting the
limits in case.inso and case.in1c to avoid large vector files, and a
last one on some expert advice on how to converge FM+SOC calculations
to work with 300x300 k-point mesh, running now for 30 min
without errors.
Best,
Lukasz
On 8/24/2018 4:37 PM, t...@theochem.tuwien.ac.at wrote:
Hi,
is there an error message?
FT
On Friday 2018-08-24 16:31, Lukasz Plucinski wrote:
Date: Fri, 24 Aug 2018 16:31:49
From: Lukasz Plucinski
Reply
Dear All,
I tried 16 k-points (400x400) klist_band file, but I am getting
errors, and together with these errors hundreds little output files are
produced. 300x300 klist file seems to work, perhaps 10 k-points is a
limit for a klist_band?
Is there a way to fix this other than
Dear All,
I did two calculations for bulk Fe with SOC for magnetization along 110
and 100. Then I plotted band characters (using lapw2 -band -qtl -up/dn).
I noticed that now different bands have different character, as if now
e.g. d(x2-y2) orbital is defined either along 110 and 100
Dear All,
I made one slab calculation with SOC. I would like to make subsequents
calculations but with few different magnetization directions (as defined
in case.inso). I would like to have a separate directory for each
magnetization direction.
Could you let me know how to proceed to save
monolayer slab (I want to calculate dense k-point mesh later), but I
think it will be sufficient for my purpose (I am currently checking if
there is much difference between different slab thicknesses).
Best,
Lukasz
On 6/1/2018 1:16 PM, Lukasz Plucinski wrote:
Forwarded Message
calculating bands for dense k-point
mesh (e.g. only get eigenvalues near the Fermi level)? Will it increase
the speed per k-point?
Regards,
Lukasz
On 5/15/2018 10:55 AM, Peter Blaha wrote:
You can avoid the vector file by an option in case.in1. See UG
On 05/15/2018 09:58 AM, Lukasz Plucinski wrote
Dear All,
Is there an easy way to set the quantization axis for orbitals? I have a
feeling that by default it follows the x-y-z defined in the case.struct,
so for example DZ2 orbital is along z-axis.
Related to this: I remember that there was a way to get orbitals
according to magnetic
Dear All,
Could you let me know how to avoid saving huge vector files during dense
mesh calculations? I am trying to do this for spin-polarized+SOC
calculations. Perhaps someone could share a script that would only save
eigenvalues?
Best,
Lukasz
Hello Wien2k users,
Orbital-projected DOS is stored in the files case.dos1, case.dos2... and
in case.dos1eV, case.dos2eV...
Are the values in these files absolute ? For example if I calculate
several cases with various settings (simple, spin-polarized, -orb,
spin-orbit etc) can the values
Hello All,
We are trying to calculate bulk Bi2Te3. It seems to work fine, and the
results are very similar to the published ones. We did spin-orbit for Bi
only, and now we are trying for both Bi and Te. We try to use the
following parameters in case.inso file:
1 0.30 0.000 CONT
Dear Wien2k experts,
I am running spin-polarized case, with pre-compiled binaries in
single-CPU mode on older double-CPU Linux machine.
I need calculate band structure on the mesh of k-points for
Fermi/constant-energy surface cut simulations. Due to large number of
k-points the calculation
not supported by the automatic setup.
You can of course increase them on your own risk. (In fact, somtimes
even smaller RMTs are necessary for highest precision).
Am 22.09.2010 14:12, schrieb Lukasz Plucinski:
Dear WIEN2k experts,
I keep having problems with Fe1Au20 (one Fe layer on top
., the forces are not meaningful unless you have FOR instead of
TOT and the densities are much better converged than this.
On Sat, Sep 25, 2010 at 5:14 PM, Lukasz Plucinski
pluto at physics.ucdavis.edu wrote:
Dear Laurence, Prof. Blaha,
19 iterations with settings suggested by Prof. Blaha have
definition of the
case.struct. Anyway, I will keep working on this.
Regards,
Lukasz
On 9/26/2010 7:30 PM, Laurence Marks wrote:
On Sun, Sep 26, 2010 at 11:57 AM, Lukasz Plucinski
pluto at physics.ucdavis.edu wrote:
Dear Laurence, Prof. Blaha,
So far I used default (spin up
if this is ok.
Regards,
Lukasz
On 9/14/2010 4:00 PM, Laurence Marks wrote:
On Tue, Sep 14, 2010 at 5:49 AM, Lukasz Plucinski
pluto at physics.ucdavis.edu wrote:
Dear Laurence,
I was able to compile entire program using Portland compiler with generic
options. Now iterations work, however
On 9/14/2010 4:00 PM, Laurence Marks wrote:
It will probably have no effect. Do a grep -e :NEC to see if you are
losing density from high-energy core states and need to move them into
the valence regime. I would not increase RMT's, you could run into
other problems. Good luck.
Dear
are using -- I don't know and I believe Peter Blaha is
at a conference. I would strongly suggest getting help with the
compilation, it is not that hard and I think you have some people at
Davis who know what they are doing.
On Mon, Sep 13, 2010 at 11:53 AM, Lukasz Plucinski
pluto
scale as
something like the number of atoms (or the square root of this).
6. Are you using 10.1 and iterative mode? 10.1 is noticeably better
and I prefer to use -noHinv.
On Sun, Sep 12, 2010 at 7:26 AM, Lukasz Plucinski
pluto at physics.ucdavis.edu wrote:
Hello,
I am trying to calculate
this in the struct
file. (Previously it was possible to run calculations with too large a
value and not know.) Apart from this it is hard to know and rerunning
siteconfig is safer.
On Mon, Sep 13, 2010 at 7:36 AM, Lukasz Plucinski
pluto at physics.ucdavis.edu wrote:
Hello,
I copied newest version
file and
redo init_lapw? Safest.
On Mon, Sep 13, 2010 at 10:41 AM, Lukasz Plucinski
pluto at physics.ucdavis.edu wrote:
Dear Laurence,
Thank you for the rapid response. Indeed I deleted all files in Wien root
directory, and started from there.
Now the calculation for bulk Au runs
.
On Mon, Sep 13, 2010 at 11:53 AM, Lukasz Plucinski
pluto at physics.ucdavis.edu wrote:
Dear Laurence,
Thank you for your support.
Before starting another test I always delete all files in the case
directory, leaving only the case.struct file there.
I would really like to avoid compiling
Hello,
I am trying to calculate 1ML of Fe on top of Au(001).
It was no problem to calculate 20ML slab of Au(001), it converged after
37 iterations with mixing 0.1, 100k-points and all other standard
settings, also using spin-polarized calculation mode. I use 50 A of
the unit cell dimension,
(with incorrect
positions), realise that the energy convergence should scale as
something like the number of atoms (or the square root of this).
6. Are you using 10.1 and iterative mode? 10.1 is noticeably better
and I prefer to use -noHinv.
On Sun, Sep 12, 2010 at 7:26 AM, Lukasz Plucinski
pluto
/22 Lukasz Plucinski pluto at physics.ucdavis.edu
mailto:pluto at physics.ucdavis.edu
Dear Wien experts, se
I am trying to do my first +U calculation on the example of
LSMO. I did regular GGA calculation few weeks ago with all
parameters default, only 8 Ry cutoff and 0.05
Dear Wien experts,
I am trying to do my first +U calculation on the example of LSMO. I
did regular GGA calculation few weeks ago with all parameters default,
only 8 Ry cutoff and 0.05 mixing. The comparison of other published
results is very good.
Today I tried to do GGA+U. After correcting
Dear Wien2k users,
(I am sending the same email with smaller attachment, because of the
40kB attachment limit)
I have calculated ferromagnetic FeRh according to the parameters from
Koenig et al. J. Phys. F 12, 1123 (1982). Its CsCl lattice, with (0,0,0)
and (a/2, a/2, a/2) positions with 2.985
, the
faq pages, S.Cotteniers book, the advises in the mailing list,...
and follow them.
Start a fresh case and create the struct file according to w2web.
Lukasz Plucinski schrieb:
Dear WIEN2k Experts,
My goal is to calculate LSMO, so I try ideal LMO first.
Initialization and first SCF
Dear Wien2k Authors and Users,
I need to make some interpretations of ARPES data from the 3-dimensional
LSMO.
I realized that some LSMO calculations were made in this paper:
PRB 77, 165120 (2008),
however, prof. Blaha have used the VCA approximation.
I am using a WIEN2k version which is
to do it, it is described there.
Lukasz Plucinski schrieb:
Hello,
Some crystals are polar along certain crystallographic directions, and
there suppose to exist an electrostatic charge transfer across the film
along these directions, if the material is semiconducting.
Let's assume I have
Hello,
I have calculated surface electronic structure using large slab. I can
see 2 surface states and I would like to see what is the difference
between them.
Can I use Tasks/El.Dens. to get charge density related to the particular
k and eigenvalue ?
Regards,
Lukasz
with magnetic systems, make sure that the
broadening does not influence your magnetism and recheck with smaller
broadening.
Lukasz Plucinski schrieb:
I am trying to do spin-polarized slab calculation on Fe(001). It runs
ok, but does not converge (fluctuates) after 40 iterations. I tried
I am trying to do spin-polarized slab calculation on Fe(001). It runs
ok, but does not converge (fluctuates) after 40 iterations. I tried with
up 1000 k-points (21x21x2 - I guess its already too much), 0.05 mixing
factor, and both PBE(96) and W-C(06) GGAs. Other settings default,
Dear Robert, Gerhard and Prof. Blaha,
Thank you for your comments. Errors were result of my misunderstanding.
I finally got reasonable result. I run spin-polarized without SO first.
I made sure this result is ok (did band-structure calc.), then I run
initso_lapw. And then I run x lapwso -band
Most likely this was already covered, however, maybe someone can give me
quick answer or a reference.
Experiment is MLD on Co/Cu(100). I would like to calculate
spin-polarized (sp) band structure of fcc Co with spin-orbit (SO).
Is is possible ? Which parameters are most crucial ? How to
use to get such band structure ?
Lukasz
Robert Laskowski wrote:
hi,
it is rather ordinary calculation. Because of magnetism you have to go
through initso,
which will be called at the end of init_lapw
regards
Robert
On Thursday 12 June 2008 11:34:12 Lukasz Plucinski wrote:
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