Dear Gary,
start with lapw1 (don't forget -qtl) and then lapwso.
Kind regards,
Karel
On Fri, 17 May 2024, Gary Amini wrote:
Dear all,
When calculating DOS with SOC, is it correct to do
x lapw2 -so -up -qtl
x lapw2 -so -dn -qtl
x tetra -up -so
x tetra -dn -so
or should we run lapwso
Dear all,
When calculating DOS with SOC, is it correct to do
x lapw2 -so -up -qtl
x lapw2 -so -dn -qtl
x tetra -up -so
x tetra -dn -so
or should we run lapwso also?
Best,
Gary
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Thank you Prof. Blaha for your prompt response. I actually meant x lapwso
(and inadvertently typed palwso ).
with sincere regards
Susanta
On Wed, Feb 7, 2024 at 9:42 PM Peter Blaha wrote:
> Hi,
>
> I guess you mean lapwso when you typedpalwso.
>
>
> when you runx lapwso -hyou
Hi,
I guess you mean lapwso when you typed palwso.
when you run x lapwso -h you can see all possible allowed switches.
-dn is not allowed.
In a magnetic case lapwso couples (mixes) spin-up and dn, so both spins
are always considered.
A "better" switch would be -sp, just
Dear Prof Blaha and wien2k users.
I am facing a problem
while plotting dos with so. For up spin, all the commands are running but
for dn spin
x palwso -dn
I am getting an error like
ERROR IN OPENING UNIT: 18
FILENAME:
Thank you, I changed the energy range in
case.int
and it worked
Pablo
Did you also change the energy range in case.int ???
Did you rerun x lapw1; x lapw2 -qtl; x tetra
AFTER you changed the case.in1 file ?
Am 07.11.2023 um 01:15 schrieb delamora:
> Dear
Did you also change the energy range in case.int ???
Did you rerun x lapw1; x lapw2 -qtl; x tetra
AFTER you changed the case.in1 file ?
Am 07.11.2023 um 01:15 schrieb delamora:
Dear WIEN2k community,
To enlarge the DOS energy range, one has to enlarge the "de" in case.in1
Dear WIEN2k community,
To enlarge the DOS energy range, one has to enlarge the "de" in case.in1
K-VECTORS FROM UNIT:4 -9.01.533 emin / de (emax=Ef+de) / nband
de; 1.5 => 4.5
---
but the range increases to
"min" -12eV, max 7eV
is there a way to have
"min"
The problem is solved.
On Sat, 18 Mar 2023 at 14:45, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
>For certain compounds, when I simulate DOS, it is
> appearing in w2web properly, *however when I am collecting data in .txt
> format to plot it in origin, the dos is
Dear Wien2k users,
For certain compounds, when I simulate DOS, it is
appearing in w2web properly, *however when I am collecting data in .txt
format to plot it in origin, the dos is showing value 0 for all the
columns.* Kindly suggest the remedy.
Looking forward to hearing
The steps are correct.
The comment in the UG just says, that you can also use -p (for
parallelization), but for this you would need a .machines file.
If you don't want parallelization, forget about .machines.
Am 18.01.2021 um 11:11 schrieb djamel slamnia:
I need help to plot band
I need help to plot band structure with HF According to UG :1. Creat klist
band2. Execut run_bandplothf_lapw but in this step They comment (but tout still
need a filé .machines) ??? How come ? 3. Creat case.insp4. x spaghetti -hf
I need correct steps plz. And thanks in advanceLe
Dear Blaha,
" restore_lapw
Then I would run one scf cycle:
run_lapw -hf
x lapw2 -hf -qtl
x tetra -hf" steps worked.
Thank you very much.
Peter Blaha , 15 Oca 2021 Cum, 19:24
tarihinde şunu yazdı:
> For hybrid-DFT calculations you cannot run a plain x kgen
>
> Since you never tell us
For hybrid-DFT calculations you cannot run a plain x kgen
Since you never tell us everything you did (did you run lapw1 and hf
after running kgen ??), it is not so clear how to solve your problem.
In principle you should havesavedthe calculation before doing
band structure. If so,
In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. After
this calculation I did a Bandstructure before DOS. There is no error and
problem in Bandstructure.
In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in DOS
calculation for denser k-mesh.
How can I solve
Two tips:
Did you do a bandstructure before the DOS ?? Then the vectorhf file may
not be on a terahedral mesh.
Also make sure that you did not change the k-mesh for HF calculations in
the trivial way only (just x kgen) but follow the UG suggestions.
It looks as if the qtl file has the qtls
Dear Wien2k users,
In DOS calculation with -hf flag,
I do this steps
x lapw2 -qtl -hf
LAPW2 END
9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
x tetra -hf
qtl-reading error 0.000E+00 4 0.9992300 0.000E+00
0.4996100 0.000E+00 0.000E+00 0.000E+00
Dear Sir,
I want to compare the electronic structure of a metal (which
is one of the precursor before a chemical reaction is initiated) and a
semiconductor (which is one of the product after a chemical reaction is
completed). I am sending the two DOS of Sn among which one is simulated
Nobody can answer this in a general way. It depends specifically on the
materials, and what kind of analysis you want to do.
Am 26.03.2020 um 06:31 schrieb shamik chakrabarti:
Dear Wien2k users,
I have simulated dos of a semiconductor
with mbj and dos of a
Dear Wien2k users,
I have simulated dos of a semiconductor with
mbj and dos of a metal with GGA. Now my query is whether the two dos's can
be analyzed together or I have to simulate the two dos's with either mbj or
GGA & then analyze them together.
Looking forward
The DOS is usually given in states/(eV unit-cell). Of course you can
calculate the size of your cell and convert the DOS into your units. (As
far as I know, all codes use the normalization per cell, never ever per
volume.
The total DOS is often decomposed into some components, and this
Dear all,
As far as I know the density of states (DOS) is generally defined as the
number of electron states per unit volume per unit energy which simply
means that the unit of DOS should be states/(cm^3 eV) or states/(\AA^3
eV) in agreement with unit 1/(m^3 J) given for DOS in IUPAC Green Book -
Thank you Prof. Blaha and Prof. Marks for the help.
Anup Pradhan Sakhya (Ph.D.)
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1) As was mentioned before, check how an scf cycle is performed:
cat :log
You see all commands issued in this directory and you should see, that
only the lapwso, lapw2 and mixer steps have a -orb option, but not lapw1.
In a SO calculation we apply -orb ONLY to the lapwso step, not to
Dear Prof. Laurence,
Thanks for the reply. Yes I had used "orb" in both x lapw1 -band -up/dn.
I used the command as suggested by you but I have one query as to whether I
should combine SO and U for spaghetti or not?
x lapw1 -band -up
x lapw1 -band -dn
x lapwso -orb -up
x spaghetti -up -orb -so
Yes, it did help
Thank you
De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Yundi Quan
<yq...@ucdavis.edu>
Enviado: sábado, 30 de septiembre de 2017 01:19:21 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DOS
Hi,
Yo
Hi,
You might want to increase the emax in case.int file.
Hope this helps.
On Fri, Sep 29, 2017 at 10:34 PM, delamora wrote:
> I calculated ZnO in the Zinc blende structure
> FCC
> A=B=C=4.6A
> Zn: 0,0,0
> O: 1/4,1/4,1/4
> And when I am calculating DOS I get a plot that
I calculated ZnO in the Zinc blende structure
FCC
A=B=C=4.6A
Zn: 0,0,0
O: 1/4,1/4,1/4
And when I am calculating DOS I get a plot that stops at 3eV which is in the gap
In case.in1c I increased the bottom numbers:
"de" 1.5 => 15.5
"nband" 20 => 30
and I do not see any improvement in the DOS plot
Dear Sirs,
During the DOS calculation, the integration of the curve is automatically
written in the case.outputt file.
When one is interested in the integral of a specific energy interval, the
smaller the DE in case.int, the more accurate the energy interval will be (and
so the better the
There was nothing "wrong" in wien2k_13 for default gga+u+so calculations.
As you can see when you look into the "updates" page in www.wien2k.at in
wien2k_16 we added the "cross-term" between up and dn spin states
(active only with SO) as the default behavior (while one had to activate
this by
Dear Peter,
Thank you very much for your help!
(Upon your request, I post this to the mailing list.)
Your suggestion (when running DOS for +U calculation I have to use x
lapw2 -qtl -p -up/dn -orb -so, followed by x tera -up/dn) solved my
problem.
I have two followup questions.
(1) Are
==
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> and
>> Max Planck Institute for Chemical Physics of Solids
>> 01187 Dresden
>> __
tag, 4. Mai 2017 10:22
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS of slab
Assuming that you meant this to be a question, and that nobody answered
up to now: If you want a plot of some partial DOS for a bulk crystal,
you select an atom in the unit cell and possibly some orbital. Now you
Assuming that you meant this to be a question, and that nobody answered
up to now: If you want a plot of some partial DOS for a bulk crystal,
you select an atom in the unit cell and possibly some orbital. Now you
want to calculate the partial DOS of the topmost layer ... did you try
(to
Dear users.
I am trying to calculate the electronic and magnetic properties of a thin film.
I created a slab of 5 monolayer and run the scf. I desire to obtain the DOS of
the just top monolayer but there is no option in DOS program for this task. In
DOS program i can plot DOS just for
There should be multiple ways to do that. For example:
(a) Copy and paste the separate plots side by side in Microsoft PowerPoint.
(b) Plot the data as a Horizontal 2 Panel Graph in Origin [
http://www.originlab.com/doc/Origin-Help/Horizontal-2-Panel-Graph ].
That likely can be done using
Dear Wien2k Users,
Is there any way to plot DOS and Band structure side by side ? Wien2k
generates DOS and Band structure separately.
Sincerely,
Subrata Jana
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In a normal runsp calculation, the sequence of program steps is:
x lapw1 -up # creates vectorup and energyup
x lapw1 -dn # vectordn energydn
x lapw2 -up # calculates EF from energy up/dn and clmvalup
x lapw2 -dn # clmvaldn
After an
I believe the problem here is that you have misunderstood the role of fixed
spin moment calculations.
In some cases there may be more than one fixed-point for a spin polarized
calculator, i.e. two or more local minima with different spins. It can be
useful to try and force a particular spin
Dear All users,
Hope many people have faced similar problem in fixed spin moment DOS
calculations
I found problem in calculating DOS in fixed spin moment calculation. The
similar question asked long before
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00449.html
but there is no
: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DOS spin polarized in WIEN2k-14.2
I cannot verify this, neither using w2web or on the command line using
dosplot2.
If you have empty fields for xmin/max and ymin/max is scales
automatically.
For dosplot2 there is adosplot.ini file which is used
...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora
delam...@unam.mx
Enviado: miércoles, 18 de marzo de 2015 05:48 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DOS spin polarized in WIEN2k-14.2
Dear Professor Blaha,
I did not answer your mail
, 20 de octubre de 2014 02:39 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DOS spin polarized in WIEN2k-14.2
I cannot verify this, neither using w2web or on the command line using
dosplot2.
If you have empty fields for xmin/max and ymin/max is scales automatically.
For dosplot2
Dear WIEN2k community,
I am using WIEN2k 14.2
When I am plotting the DOS and I do not chose the y range and I choose
Do you want to plot both spins at once: 'n' with neg spin-dn
DOS: 'n'
then the 'y' range is:0:1
Do you want to plot both
Dear Gavin,You are right.It has been done without errors.Thank you very much
for your answer.With best regardsMohammed
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Dear WIEN2k Users,I have calculated the band structure electron charge
density with spin orbit coupling(SOC) for ScN compound in RS structure
without errors.When I calculate the DOS with SOC, I got the following: FERMI -
Error0.045u 0.002s 0:00.04 100.0% 0+0k 0+40io 0pf+0wHow can I fix it
Most likely, you need to do the x lapw1 [-up | -dn] steps shown in
w2web before running x lapw2 -qtl [-up | -dn] -so [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09896.html
].
On 10/26/2014 5:18 PM, Mohammed Abujafar wrote:
Dear WIEN2k Users,
I have calculated the band
I cannot verify this, neither using w2web or on the command line using
dosplot2.
If you have empty fields for xmin/max and ymin/max is scales automatically.
For dosplot2 there is adosplot.ini file which is used by default
if it is present (dosplot2 -h)
On 10/19/2014 05:00 PM,
Dear WIEN2k users;
I am using the 14.2 version and I am doing spin polarized calculation and
when I want to plot
'simple' DOS (without 'both spins at once')
I get a plot with the energy axis limits normal, but the DOS axis is [0:1]
both spins DOS (without neg spin-dn DOS)
it is
users
Asunto: [Wien] DOS spin polarized in WIEN2k-14.2
Dear WIEN2k users;
I am using the 14.2 version and I am doing spin polarized calculation and
when I want to plot
'simple' DOS (without 'both spins at once')
I get a plot with the energy axis limits normal, but the DOS axis is [0:1
After plotting DOS for orbitals totally and partially (for instance total
d, dz2, dx2y2,...), it is always observed that the total DOS is not the sum
of partial DOS! Could you please tell me the reason?
Yours
Hosein
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This may have to do with the atom's multiplicity, see:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07956.html
Excerpts from Hosein Khani's message of 2014-10-02 17:13:45 -0400:
After plotting DOS for orbitals totally and partially (for instance total
d, dz2, dx2y2,...), it
Dear all I am calculating the density of states of the bcc iron, the lattice
parameter is 5.416902 Bohr, the space group is NO. 229, the problem I
encoutered is that when calculating the density of states, the plotted range of
energy is alway less than the Fermi level,
I see in the case.int
, 24 de julio de 2014 03:54 a.m.
Para: wien2klist
Asunto: [Wien] dos of bcc iron
Dear all
I am calculating the density of states of the bcc iron, the lattice parameter
is 5.416902 Bohr, the space group is NO. 229, the problem I encoutered is that
when calculating the density of states, the plotted
Dear delamora
I have increase the emax in case.in1,and it works! thank you!
-- Original --
From: delamora;delam...@unam.mx;
Date: Fri, Jul 25, 2014 04:10 AM
To: A Mailing list for WIEN2k userswien@zeus.theochem.tuwien.ac.at;
Subject: Re: [Wien] dos
Dear Professor Blaha,
Thank you very much for your prompt reply, but it seems that
my previous question was not clear enough.
What I want to calculate is the SOC splitting in the t2g manifold,
rather than the SOC splitting in the five d orbitals.
This is usually done with Jeff, rather
Unfortunately I cannot help out of the box.
In SRC_templates there are a couple of case.cf* files, giving you
several examples of different splittings/couplings.
If you study these examples, it should be possible to create a special
splitting.
Otherwise, maybe QSPLIT=-1 should be
Dear WIEN2k users,
I am intersted in materials with strong spin-orbit coupling and now
trying
to calculate the electronic structure of Sr2IrO4 without spin
polarization.
Using wien2k but without using wannier, I want to reproduce the PDOS
projected onto Jeff=1/2 and 3/2, as was done in
It is NOT necessary to use your own case.cf file.
There are standard options for case.inq to obtain the j1/2-3/2
Use QSPLIT=0 (or -1).
On 11/20/2013 04:57 AM, acta3...@chiba-u.jp wrote:
Dear WIEN2k users,
I am intersted in materials with strong spin-orbit coupling and now
trying
to calculate
Thanks Prof. Blaha for comments,
point a) was clear to me already before.
point b) was new.
Now, it it clear. I want to have a correct DOS w.r.t. Fermi level. for up and
dn channel. Hence I rewrote manually Fermi energy for up and
dn channel in case.qtlup case.qtldn (after calling x lapw2 -qtl
...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Dominik
Legut [dominik.le...@vsb.cz]
Gesendet: Freitag, 11. Oktober 2013 08:19
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS for FSM calc - problem
Thanks Prof. Blaha for comments,
point a) was clear to me
...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Dominik
Legut [dominik.le...@vsb.cz]
Gesendet: Freitag, 11. Oktober 2013 08:19
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS for FSM calc - problem
Thanks Prof. Blaha for comments,
point a) was clear to me already before.
point b) was new.
Now
Two remarks to the problems reported below:
a) After a runfsm calculation, you do NOT have valid case.vectorup/dn
files (only dn), so you cannot calculate QTLs directly, but need to
recalculate x lapw1 -up
b) Of course, in many cases a FSM calculation will give you the desired
moment ONLY
...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von
quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO
If this is a complex calculation (no symmetry inversion) then you need
, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO
If this is a complex calculation (no symmetry inversion) then you need
also -c
F. Tran
On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:
Dear Wien2k experts,
I have a problem calculating DOS
users
Betreff: Re: [Wien] DOS with GGA+U and SO
If this is a complex calculation (no symmetry inversion) then you need
also -c
F. Tran
On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:
Dear Wien2k experts,
I have a problem calculating DOS when both GGA+U and SO are switched
on. I
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von
quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO
...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von
quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO
If this is a complex calculation (no symmetry inversion) then you need
also -c
F
: [Wien] DOS with GGA+U and SO
If this is a complex calculation (no symmetry inversion) then you need
also -c
F. Tran
On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:
Dear Wien2k experts,
I have a problem calculating DOS when both GGA+U and SO are switched
on. I
tested on bulk Gd. I
...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO
If this is a complex calculation (no symmetry inversion) then you need
also -c
F. Tran
On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von
quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von
quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U
If this is a complex calculation (no symmetry inversion) then you need also -c
F. Tran
On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:
Dear Wien2k experts,
I have a problem calculating DOS when both GGA+U and SO are switched on. I
tested on bulk Gd. I tried different options directly
In general it seems to match quite well, with two exceptions:
i) You have a couple of VERY flat bands, which don't show up in the DOS.
The reason for this is your E-mesh (case.int). The DOS is calculated
ONLY on this E-grid. And you have so flat bands (f-electrons?) that they
do not fall on
: Thursday, December 20, 2012 4:21:43 AM
Subject: Re: [Wien] DOS plots VS band strucutre plots
In general it seems to match quite well, with two exceptions:
i) You have a couple of VERY flat bands, which don't show up in the DOS.
The reason for this is your E-mesh (case.int). The DOS is calculated
Dear Wien2k users
I am PhD student
I work on wien2k
I want to calculate the DOS of my material
First, i do an SCF calculation on a small mesh of k-pointsThen, i do an SCF+SO
(Spin-Orbit) calculation on the same mesh
For, the DOS, i generate a big k-point meshthen i run:x lapw1 -px lapwso -px
Dear WIEN2k community,
I am trying to plot DOS for isolated hydrogen atom in a large box
(20x20x20 a.u.), so the H atom is in the center of the cell (0.5; 0.5;
0.5 with P group of symmetry). I use Rmt(H)=0.7 a.u. and 1 k-point. But
when I try to plot the total H DOS or total DOS of the cell, I
Auftrag von quot;Maxim Rakitin [rms85 at
physics.susu.ac.ru]
Gesendet: Montag, 10. September 2012 14:52
An: A Mailing list for WIEN2k users
Betreff: [Wien] DOS of isolated H atom
Dear WIEN2k community,
I am trying to plot DOS for isolated hydrogen atom in a large box
(20x20x20 a.u.), so the H
Hello!
I'm trying to determine the electronic structure of binary compound but
when I plot its DOS, the antisymmetric gap which is an intrinsic property
of each binary compound, have not appeared in valence band. .However, when
i plot the Band structure this antisymmetric gap appear but
The message about reading the QTLs is not error, just an information.
spaghetti dedected a case.qtl file (from your DOS calculation and noticed that
it does not fit
to the bandstructure mesh. Thus one cannot make fat-bands.
To get rid of the message, either run also thex lapw2 -qtl -band
Dear Prof. Blaha and users
I have calculated DOS and band structure, but How can I calculate the DOS at
the Gamma point??
Best Regards
Ali
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Dear wien2k developers and users,
Since few weeks, I am concentrating on the calculations of
spin-polarized iridates with inclusion of spin-orbit coupling. The guidance
from Prof. Blaha is greatly appreciated for identifying the problem with
initso_lapw and sending me the proper file. That
SO couples spin-up and dn, thus you get only one band structure.
Still, you could use the fat-bands and indicate the spin-up and dn character
of each band.
In most cases you will still see a clear domination of either spin-up or dn in
a single (mixed)
eigenvalue.
The same we do for the DOS: we
Dear Prof. Blaha,
Thank you very much for your prompt reply.
I am bit confused with the statement you provided for DOS (my first
question).
(a) Did you mean that the appearance of DOS plot for spin up and spin down
should be coupled to single DOS plot like the band structure. *
If it is so, I
Of course you get two different DOS plot for up and dn. Add them together and
you get
the total DOS corresponding to your bandstructure.
You also get two different DOS for s and d states of an atom, although you have
only ONE band structure
and not one bandstructure for s and another one for
Dear Prof. Blaha,
Thank you very very much for explaining the difference between results
of DOS and bandstructure with and without SOC. Now i understand their
difference and can visualize the picture nicely.
On your explanation, you raised one very important and interesting point
about the fat
Dear Xavier,
Many thanks for your great helps these days! I am digesting your information
now, hopefully I will solve my problems based on your instructions.
Have a good day!
Bing
You have two different solutions:
1/ use the w2web interface and select TOTAL DOS
2/ edit the case.int file.
Dear all,
I can only produce DOS maps (ps format) for each single orbital such as
d-orbital for Ti, s- and p- orbital for C, however, what I need is a single DOS
map which contains all of the relavent orbitals with different colors, i.e.,
like Fig.3-9 and Fig.3-10 in UG.
Could you please let
You have two different solutions:
1/ use the w2web interface and select TOTAL DOS
2/ edit the case.int file. You will have a file as:
Title
-0.50 0.002 1.500 0.003 EMIN, DE, EMAX, Gauss-broadening(de)
1 NUMBER OF DOS-CASES specified below
01 total
Just one more detail when you use atom=0, you have not only all the
atoms in the cell but also the interstitial region.
It really gives you the TOTAL DOS.
In addition, if you want to see only the interstitial region in a
compound having N atoms you should use atom=N+1.
P.S.: It seems that I do
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
The values are absolute in states/energy/unit cell.
*
I.e. The DOS between a fcc (1 atom) or an hcp (2 atoms) cell is approximately
by a factor of two different, as its integral covers N or 2N electrons.
Am 09.12.2011 10:14, schrieb Lukasz
Dear Users
I'm calculating the El Dens. but the error message appears.
Commandline: x lapw2 -emin -1.0 -up
Program input is:
Segmentation fault
0.076u 0.004s 0:00.08 87.5% 0+0k 0+0io 0pf+0w
error: command /WIENROOT/lapw2 uplapw2.def failed
help
Dear Wien2k users
My name is Chikashi Suzuki, from Japan Atomic Energy Agency.
I am running wien version WIEN2k 07.3.
I calculate Am LIII Xay absoprtion spectra (XAS) of AmO2.
I would like analyze this XAS considering the core-hole
using the supercell (Am32O64).
In order to analyze this XAS, I
Dear Chikashi,
Concerning your first question, you should check the parameters in
param.inc of lapw1.
These parameters are explained in the user guide p.87.
Particularly, a maximum value of energy eigenvalues is defined in this
file (NUME).
If you want to calculate more states than the number
Just use:
x lapw2 -c -up/dn -so -p -qtl
(-eece is used to tell the programs to calculate the HF-potential and to apply
it in lapw1/lapwso). For the DOS you will use these eigenvalues and you do not
need to specify -eece.
PS: When you want a better k-mesh or a band structure, you must use
x
Dear Prof. Blaha
Thank you for your help.
Does it make any problem if I just scale down k_z ans use same *.kgen file ?
I have tetragonal structure and generate k-points as standard method.
After that I make new klists by k_x*5, k_y*5, kz, IDIV*5 for 0.0 k_z 0.1 and
by k_x*5, k_y*5,
Dear Prof. Blaha and Wien users,I am running FSM in Wien08. When i try to plot
DOS, i found there are some problem exist according to UG and former mailing
list questions, which guide me follow the sequence: run x lapw1 -up again, x
lapw2-up -qtl; x lapw2 -dn -qtl and then put manually the two
You need the qtl-Program for that. Read the UG.
(In the new version comming soon, a new QTL-Program
by P.Novak will be included which has a much more
userfriendly input).
John Appleton schrieb:
Dear users,
I wish to ask a question concerning the
density of states when SO is present.
As is
Dear users,
I wish to ask a question concerning the
density of states when SO is present.
As is known, SO no longer makes spin
a good quantum number yet WIEN2k allows
the spin-up and spin-dn DOS to be computed
when SO is present. In such a case how does
one interpret spin-up
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