Institut of Physics
Johannes Gutenberg - University
55099 Mainz
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
pluto via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Dienstag, 9. April 2024 16:41
An: A Mailing list for WIEN2k users
C
wavefunctions, but the "renormalized" partial DOS. (This will omitt
the interstital and renormalize in particular the delocalized
orbitals).
It does NOT include phases (interference), but our experience is
quite good - although limited. Check out the PES section in the UG
and
th
a supercell in z direction without vacuum
and still use the eigenvectors from the supercell+vacuum calculation,
but it may give complete nonsense.
Best regards
Peter Blaha
Am 23.02.2024 um 17:02 schrieb pluto via Wien:
Dear All,
Everyone who has done a slab calculation knows that it contains some
Dear All,
Everyone who has done a slab calculation knows that it contains some
surface states and some projected bulk bands.
These projected bulk bands are typically nearly identical to the bulk
projected bands. If we have a 10ML slab, they will essentially look like
cutting the bulk BZ 10
, but our experience is
quite good - although limited. Check out the PES section in the UG and
the corresponding paper by Bagheri
Regards
Am 15.02.2024 um 01:41 schrieb pluto via Wien:
Dear All,
I am interested to project WIEN2k band structure onto atomic orbitals,
but getting complex amplitude
Dear All,
I am interested to project WIEN2k band structure onto atomic orbitals,
but getting complex amplitudes. For example, for graphene Dirac band
(formed primarily by C 2pz) I would get two k-dependent complex numbers
A_C2pz(k) and B_C2pz(k), where A and B are the two inequivalent sites,
Dear All,
An electron scattering program I am testing can take atomic muffin-tin
potential as an input.
Is there a convenient way to output such muffin tin potentials from
WIEN2k?
If not, then I would appreciate if you could advise on how to generate
such muffin tin potentials
ems.
Try to check it by logging into this node and use eg. "top".
Am 10.11.2023 um 18:53 schrieb pluto via Wien:
Dear Prof. Blaha, dear All,
Thank you for you comment. When changing numbers as you suggested the
convergence over few cycles didn't look very good. So I decided to
redo the c
accurate. You need to run the scf, but it should
converge quicker .
Am 07.11.2023 um 18:26 schrieb pluto via Wien:
Dear All,
I have a larger FM-SOC calculation converged (and saved) with the
default Ecut.
I would like to converge with smaller Ecut (say 1 Ry), to have the
output files smaller
Dear All,
I have a larger FM-SOC calculation converged (and saved) with the
default Ecut.
I would like to converge with smaller Ecut (say 1 Ry), to have the
output files smaller.
Is there a good way to do this, using the converged one as a starting
point, to avoid the lenghty convergence?
Dear Miro,
On my cluster it works by a command
salloc -p cluster_name -N6 sleep infinity &
This particular command allocates 6 nodes. You can find which ones by
squeue command. Then passworless to these nodes is allowed in my
cluster. Then in .machines I include the names of these nodes and
Dear Miro,
It is hard to give your a meaningful answer with little info, but I will
try my best guess because I needed to set this up recently. I assume
that you want to use k-parallel and you don't have mpi.
With a serial job you automatically run on a single node. Single node is
a
n at the beginning, maybe with -ecut
0.999 .
PS: I would NOT include HDLOs, if I had ghostbands. Mixing with
PRATT
helps only in very few cases, not really recommended for "normal"
calculations.
PPS: I hope you use runsp_c_lapw for something like WTe2 ?
Am 17.06.2023 um 00:28 schr
2023 um 10:44 schrieb pluto via Wien:
Dear All,
I just would like to confirm the step-by-step convergence strategy for
the large slab with SP and SOC (it refers in general to spin-momentum
locked non-magnetic TMDC, but can be any other material).
Is the following correct:
1. Converge
Dear All,
I just would like to confirm the step-by-step convergence strategy for
the large slab with SP and SOC (it refers in general to spin-momentum
locked non-magnetic TMDC, but can be any other material).
Is the following correct:
1. Converge without SP and without SOC, and save_lapw
n1, which limits the
number of eigenvalues calculated in lapw1 and used as basis for
lapwso.
With EMAX=5.0 the speed of lapw1 and lapwso is usually similar.
With larger emax lapwso may take much more time.
Am 11.06.2023 um 12:36 schrieb pluto via Wien:
Dear All,
Dear All,
When calculating bands for a large slab I have following sequence:
Sun May 14 12:33:03 PM CEST 2023> (x) lapw1 -band -up -p
Sun May 14 02:25:26 PM CEST 2023> (x) lapw1 -band -dn -p
Sun May 14 04:17:22 PM CEST 2023> (x) lapwso -up -p
Mon May 15 01:30:05 AM CEST 2023> (x) qtl -up -p
o /bin/csh -f or
/bin/tcsh -f
and see what happens.
Am 20.04.2023 um 12:19 schrieb pluto via Wien:
Dear All,
I would like to calculate the sequence of programs to get the band
characters under bash:
calculate_bands.sh
#! /bin/bash
x lapw1 -band -up -p
x lapw1 -band -dn -p
x lapwso -up -p
x
Dear All,
Below I paste first lines of almblm and radwf files (these particular
files for WSe2 as an example). Both files consists 5 double columns.
For almblm file each double column is the real and complex part of the
wave function coefficient.
For radwf file odd columns are radial wave
Dear All,
I would like to calculate the sequence of programs to get the band
characters under bash:
calculate_bands.sh
#! /bin/bash
x lapw1 -band -up -p
x lapw1 -band -dn -p
x lapwso -up -p
x qtl -band -so -p -up
x qtl -band -so -p -dn
I run this from the terminal under Rocky Linux using
Dear All,
To limit the size of the case.qtl I often limit the energy range and the
printed atoms in case.inq. For example, out of many atoms I only use 2
atoms, and I set the -1 to 1 range:
-1.0 1.0 Emin Emax
2 number of atoms
3 1 0 1
in case.inq, but this
is not what I am talking about here.
Best,
Lukasz
On 2023-03-20 23:24, pluto via Wien wrote:
Dear All,
I am trying to limit the energy range of k-point calculations to speed
up the band structure calculations for a large slab. For this reason I
modified the last line
Dear All,
I am trying to limit the energy range of k-point calculations to speed
up the band structure calculations for a large slab. For this reason I
modified the last line in case.in1 into:
K-VECTORS FROM UNIT:4 -1.0 1.0 500 emin / de (emax=Ef+de) /
nband
Then I tried to run
.
Am 18.03.2023 um 22:15 schrieb pluto via Wien:
Dear All,
I am again coming back to the Ylm band characters etc...
This command
x lapw2 -up -so -alm -qtl -band
produces case.almblm file. I am guessing that here the quantization
axis (i.e. the direction of pz and dz2, the z-axis) is oriented
Dear All,
I am again coming back to the Ylm band characters etc...
This command
x lapw2 -up -so -alm -qtl -band
produces case.almblm file. I am guessing that here the quantization axis
(i.e. the direction of pz and dz2, the z-axis) is oriented along the
axis defined by the
Dear All,
This might be useful for anyone who is building a Linux PC system.
I have some more insight into the speed using i7-13700K, which is the
current 13th gen Intel CPU. I have Z690-P D4 Asus board and either 128
GB (4x32) or 64 GB (2x32) Kingston FURY RAM DD4-3600 CL18-22-22 (I can
th (100) does not break more symmetry
???
Am 15.03.2023 um 01:32 schrieb pluto via Wien:
Dear All,
I am calculating one of the 1T TMDC materials. This material e.g. has
a spin-polarized Dirac cone on the surface (see e.g. DOI
10.1088/2516-1075/ab09b7 for review of similar materials).
I calcu
Dear All,
I am calculating one of the 1T TMDC materials. This material e.g. has a
spin-polarized Dirac cone on the surface (see e.g. DOI
10.1088/2516-1075/ab09b7 for review of similar materials).
I calculated 10L (15 inequivalent atoms) and 20L (30 inequivalent atoms)
slabs. I allowed
xing_For_Dummies.pdf
On Tue, Feb 14, 2023 at 5:18 PM pluto via Wien
wrote:
Dear Prof. Blaha,
Thank you for comments.
At the moment I have 56 k-points in a big slab of one of the ternary
magnetic 2D materials. Perhaps I can reduce k-points, something to
test.
Also now I see that my 56 k-points a
Is there a way to artificially shift the 4s level somewhere?
Of course I meant the 4f level. Sorry for the typo.
Lukasz
On 2023-02-20 12:19, pluto via Wien wrote:
Dear All,
I am calculating one of the Kagome materials. It includes a 4f element.
I need non-magnetic bands, because my
Dear All,
I am calculating one of the Kagome materials. It includes a 4f element.
I need non-magnetic bands, because my experiments are made above the
magnetic transition temperature. People typically use U around 6 eV on
the 4f level for this material. I know that paramagnetic phase of
re see
http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf
On Tue, Feb 14, 2023 at 5:18 PM pluto via Wien
wrote:
Dear Prof. Blaha,
Thank you for comments.
At the moment I have 56 k-points in a big slab of one of the ternary
magnetic 2D materials. Perhaps I can reduce k-points, some
erator ?)
multiplied with the "step-function". Such detaisl are well explained
in D. Singh's book...
Am 12.02.2023 um 20:10 schrieb pluto via Wien:
Dear Prof. Blaha,
Thank you for your comments.
Are the functions u and u-dot provided in some output file? Manual
mentions different type
Dear All,
I am interested in calculating different types of orbital characters.
When calculating a TMDC of 1T type (space group 164) I experience the
following:
(A). When using regular commands (x lapw2 -band -qtl -up/dn -so) I am
having x swapped with z. Perhaps also other things happen,
ance to
speed-up things.
Again, I do not know what 16 mpi-jobs do, if 8 cores are fast and 8 are
slow ?
Am 14.02.2023 um 11:32 schrieb pluto via Wien:
Dear Profs. Blaha, Marks,
Thank you for the information!
Could you give an estimate what could be a possible speed-up when I
use mpi parall
Dear Profs. Blaha, Marks,
Thank you for the information!
Could you give an estimate what could be a possible speed-up when I use
mpi parallelization?
My tests on 36-inequivalent-atom slab so far indicate that there is
nearly no difference between different k-parallel and OMP settings. So
Dear All,
I am now using a machine with i7-13700K. This CPU has 8 performance
cores (P-cores) and 8 efficient cores (E-cores). In addition each P-core
has 2 threads, so there is 24 threads alltogether. It is hard to find
some reasonable info online, but probably a P-core is approx. 2x faster
ontribution.
c) I'm not the real expert of Wannier functions, but I guess the WF
might be complicated linear combinations of different l,m
Am 09.02.2023 um 15:46 schrieb pluto via Wien:
Dear Sylwia, dear Prof. Blaha, dear All,
Having these A_lm, B_lm etc is of course a problem if on
Dear Sylwia, dear Prof. Blaha, dear All,
Having these A_lm, B_lm etc is of course a problem if one wants to
estimate interferences in dipole optical matrix element due to phases at
which different Y_lm orbitals enter the wave function. It would be good
to have a single complex number per
Dear All,
When running "x qtl" I am getting an error message printed in Wien 23.1
edition, see below. I tested this in couple of different test cases,
with and without FM and SOC, always the same error.
It seems this error message does not affect anything. The case.qtl file
is created, and
Dear Prof. Blaha,
I understand it is enough to simply replace the existing run_lapw file?
Or does one need to recompile everything?
Best,
Lukasz
On 2023-02-01 12:43, Peter Blaha wrote:
Only 23.
Am 01.02.2023 um 12:09 schrieb Laurence Marks:
Which version(s) of Wien2k does this effect?
ile.
optical matrix elements: They are calculated anyway in optics.
Regards
Am 16.01.2023 um 17:13 schrieb pluto via Wien:
Dear Prof Blaha, dear All,
I think QTL provides squared wave function coefficients, which are
real numbers. Can we get the complex coefficients, before squaring?
The phase
x lapw2 -alm), which
would write the A_lm, B_lm, as well as the radial wf. into a file.
optical matrix elements: They are calculated anyway in optics.
Regards
Am 16.01.2023 um 17:13 schrieb pluto via Wien:
Dear Prof Blaha, dear All,
I think QTL provides squared wave function coefficients
egards
Peter Blaha
Am 22.12.2022 um 17:52 schrieb pluto via Wien:
Dear All,
I would like to calculate orbital projections for the Y_lm basis
(spherical harmonics) along some generic quantization axis using QTL
program.
Below I paste an exanple case.inq input file from the manual (page
206).
Dear All,
I would like to calculate orbital projections for the Y_lm basis
(spherical harmonics) along some generic quantization axis using QTL
program.
Below I paste an exanple case.inq input file from the manual (page 206).
When "loro" is set to 1 one can set a "new axis z".
Is that
Dear All,
I am considering to build a simple Linux PC for WIEN2k, price range
between ca. 500-2000 EUR. It would be used to run band-structure
calculations.
I will run precompiled WIEN2k executables on this. Is there a preferred
CPU and Linux system that would ensure good compatibility?
I
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