> How to calculate the formation energy of Hybrid halide perovskite
> compounds with WIEN2K.
>
> Compound- ABX3
> fomation eneergy A , B & X ?
This is not a wien2k-specific question. The answer will be the same for any DFT
code. The general case is discussed in the chapter on geometry
optimiz
:EFG, definitely. That is the physical property. The :VZZ label gives a
quantity that is only part of the mathematical construction that leads to :EFG.
Stefaan
From: Wien On Behalf Of Ashwani Kumar
Sent: Friday, November 15, 2019 12:19 PM
To: wien
Subject: Re: [Wien] About EFG
Thank you Dr.
The principal component of the EFG – casually called ‘the EFG’ – is given by
WIEN2k under the :EFG label. What you find under the :VZZ label is the
contribution to the principal component from within the muffin tin sphere.
Furthermore, the scf file gives you the entire EFG tensor, in cartesian f
You might have a look at the LAPWDM section in the usersguide: RINDEX=2 and
LSINDEX=1 gives the 1/r3 average. By restricting the energy window in case.in2
to ranges where one specific orbital is dominant, you might get something that
comes close to the quantities you want.
A more systematic way
This is done by default, and you readily get the principle component under the
:EFG label.
Stefaan
From: Wien On Behalf Of Wanderson
Lobato Ferreira
Sent: Friday, October 18, 2019 10:19 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Main contributions to the Vzz
Hello everyone. I am
Dear Martin,
You trigger long-forgotten memories... ;-)
Amazing that you remember that talk. That was the only way in which these
results were ever communicated, there was no paper. The reason for this was
that we did observe very clear and smooth energy dependences upon continuous
rotation of
In addition to what Laurence wrote: I found this review helpful
https://doi.org/10.1038/s41563-018-0165-7
Stefaan
From: Wien On Behalf Of Laurence Marks
Sent: Sunday, March 24, 2019 2:32 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] How to find the valency of an element from case
That’s an interesting question. Out of Gerhard’s list (‘increased in number,
amount or strength’), I’d go for ‘strength’. In the sense of ‘being more able
to do the job’.
Because an APW basis function is more similar to the actual function it needs
to describe, in any part of the crystal (insid
positions optimization means force relaxation.. I have did that. but I
am asking about cell parameter optimization. Is it necessary for .cif file
getting form COD??
Thanks
On Mon, Mar 18, 2019 at 4:55 PM Stefaan Cottenier
mailto:stefaan.cotten...@ugent.be>> wrote:
Yes, optimization of the
Yes, optimization of the atomic positions is absolutely necessary to have a
meaningful value for Vzz and eta in a supercell.
Stefaan
From: Wien On Behalf Of Ramsewak
Kashyap
Sent: Monday, March 18, 2019 12:23 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Large difference in calculat
> I don't know if one can trust eta from the PAC results ?
In principle there is no objection. If it is a sufficiently clean experiment
(good statistics, not too many different sites, sufficiently strong EFGs,...)
then TDPAC can get eta with an error bar better than 0.1.
> > To what % agreemnet
In addition to what Peter said:
The small EFG you get is a supercell effect. An isolated Hf-impurity on a
Sr-site (which has a cubic point group, hence zero EFG) would have zero EFG
too. But by using a tetragonal supercell (3x3x2) your break that cubic
symmetry. The tetragonal sublattice of Hf
Most EFG experiments measure the absolute value only, hence you usually do not
know the experimental sign.
The meaning of the sign is the same as for any derivative: a negative Vzz means
that d Ez/dz is negative: the value of the z-component of the electric field
becomes *smaller* if you go al
As any other DFT code, the geometry optimization in WIEN2k finds the local
minimum that is 'nearest' to the cell you used as a start. It's very stable and
efficient in doing so. If you want to find the global minimum - i.e. a crystal
that can be entirely different from the structure you start fr
Let me give yet another different answer.
The initial question was about accuracy, while the parameters it referred to
affect not accuracy yet only precision.
Precision = what was called ‘technical convergence’ by Laurence Marks.
Accuracy = difference between the DFT result and the experimental
The number of majority and minority spins per orbital (within the muffin tin
sphere of the atom only!) is given in a series of numbers in the :QTLxxx line,
where the :PCSxxx line above it tells you what every number means. For instance:
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D
> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =6.82028
>
> Can I ask is the MMTOT per formula unit
As the output quoted above tells, it is per unit cell (where ‘unit cell’ is the
one you have defined in case.struct).
Stefaan
Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] Namen
TOLF is needed only when you are creating your initial, entirely optimized cell
that will be the start for your phonon calculations. It is not used during the
force calculation in the distorted cells.
-fc 0.1 is used as a stopping criterium during one scf cycle: the scf cycle
will stop when for
For phonons, it is important to have very precise forces. The precision of
forces depends on the basis set size (rkmax). You can test for a much smaller
supercell how large rkmax needs to be in order to have sufficiently precise
forces, and then use immediately that rkmax for your large system.
Using run_lapw -fc 0.1 is fine. The -fc does not mean that positions will be
optimized. It means that at the end of the scf cycle full forces will be
calculated, and forces is what you want to know in a phonon calculation.
You must not use min_lapw or run_lapw -min, as these will optimize the
p
field.
> Put the field into case.in0 and R2V
> x lapw0
> cp the potential to case.clmvalup
> x lapw5 -up (-c not needed)
>
> I'd expect there is a counteracting field developing during scf, which reduces
> the applied field.
>
> On 01/05/2018 03:53 PM,
Hello Peter,
> I can only recommend to put R2V in case.in0 and plot the resulting potentials
> with a field. (Best is a 1D plot along z, preferentially not through any
> atoms.)
> You should clearly see where the kinks are, and also how large delta-V /
> delta-l really is (plot in Ry units in in5
With my interpretation problem being solved (see previous summarizing mail),
I'm left with the two questions about the value and "phase" of the zigzag
potentials. For clarity, I repeat here these two questions (copied from the
initial post).
Thanks,
Stefaan
I know that the B
> > (and this might reverse the circular polarisation and thus the XMCD)
> >
> >
> >
> > Ciao
> > Gerhard
> >
> > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> > "I think the problem, to be quite honest with you, is that you have
> > nev
:02 PM, Stefaan Cottenier wrote:
> >> Runx lapwdm -so -up
> >>
> >> and look at the spin and orbital moments (vectorial) of the atoms there.
> >
> > Hello Peter,
> >
> > See underneath. I don't see vectorial information in there. The two atoms
> Runx lapwdm -so -up
>
> and look at the spin and orbital moments (vectorial) of the atoms there.
Hello Peter,
See underneath. I don't see vectorial information in there. The two atoms shown
are the 'left' and 'right' surface (i.e. with moments pointing into the bulk
and into the vacuum),
Good morning Xavier,
These are the partial charges for the two different surface atoms, with
spin-orbit:
:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.7094(RMT= 2.2200 )
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL001: 1.1585 3.0936 1.4519 0.004
on direction along 001
- one along 00-1.
These two directions must lead to the same SO effects and thus the same spin
moments, orbital moments and EFG.
Here is one plausible interpretation ;) I hope it will help you.
I wish you all the best and HAPPY NEW YEAR to you and your familly.
Xavier
Dear wien2k mailing list,
I know that the Berry phase approach is the recommended way nowadays for
applying an external electric field in wien2k. However, for a quick test I
resorted to the old zigzag potential that is described in the usersguide, sec.
7.1.
It works, but I have some questions
That probably means that that spin configuration is totally unrealistic, and
not self-consistent solution can be found.
In other words: some spin configurations correspond to local minima in the
total energy landscape, and these can be stabilized even if they are not the
global minimum. But oth
All of this can be done on the fly, you don’t have to stop the scf cycle. From
the next iteration onwards, the new .machines file will be used.
As long as you have more k-points than cores, keep OMP_NUM_THREADS=1. It might
help only a little when you have idle cores. But even then, you better st
Following Hund’s rules, the atomic ground state for Si and Ge is spin-polarized
(‘open shell’):
https://www.webelements.com/silicon/atoms.html
Hence, yes, you need -sp to find a meaningful value for the free atom total
energy.
Stefaan
Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at
No, not really. You have three (unit cell) degrees of freedom: E(a,b,c). Or
similarly E(V, b/a, c/a) (with V=a*b*c). The different options in
optimize_lapw give you a series of unit cells with either different values of V
(and b/a and c/a constant), different values of b/a (and V and c/a const
Perhaps lapw5 can help. As is explained in the first paragraph of Sec. 8.13 of
the usersguide, by editing lapw5.def you can plot the potential instead of the
density. And therefore also a potential difference. There is a file for the
total potential (case.vtotal). There is probably not such a th
Well, I wouldn’t underestimate the value of Gerhard Fecher’s answers. They are
no direct answers, yes. They are much more valuable than that (look up the
meaning of ‘socratic questioning’, e.g.
https://en.wikipedia.org/wiki/Socratic_questioning). An answer constructed by
yourself, following a t
nt of Physics
>Goa University, Goa-403 206
>India
>Mob. No. +91-9975238952
>
>On Wed, Nov 30, 2016 at 3:13 AM, Stefaan Cottenier <
>stefaan.cotten...@ugent.be> wrote:
>
>>
>> Whether or not total rather than partial forces are printed, is
>controlled
>>
___
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
--
Stefaan Cottenier
Center for Molecular Modeling (CMM) &
Departmen
No. And why would you want that? The sphere is an intermediair mathematical
construct only. The basis functions cover the entire space, and describe the 3d
anywhere, inside and outside the sphere.
Stefaan
Abderrahmane Reggad schreef op 28 november 2016 18:04:13
CET:
>Sorry for my question
>
>
f the middle few layers to their bulk positions? One
cannot make slabs as thick as to find spontaneously bulk behaviour in
the center, and therefore imposing the bulk geometry in the slab center
could be preferred over getting unphysical lattice spacings. Can you
comment?
Thanks,
Stefaan
--
St
I am trying to calculated EFG for Zr metal doped with Ta.
However, I am having problem in dstart. Even for pure Zr metal
ROT DEF error is coming.
I have attached the struct file.
Were these coordinates generated by sgroup, or did you insert them
yourselves? Please try
x sgroup
and look
Now , I understand the origins of the tetragonal and the orthorombic
distortions for the cubic structure of Chromium Cr.
I know how to add the spin-orbit coupling in the wien2k code to get the
tertragonal structure , but I don't know how to take the spin-density wave
in account .
Would you exp
According to what your are saying , the real magnetic structures for
Chromide is tetragonal and orthorhombic and not cubic as it's mentionned
in the userguide.
I think the cubic magnetic structure fo Cr is given just to simply the
calculation for the beginners of the antiferromagnetic calculati
ett.23.979
Stefaan
--
Stefaan Cottenier
Center for Molecular Modeling (CMM) &
Department of Materials Science and Engineering (DMSE)
Ghent University
Tech Lane Ghent Science Park – Campus A
building 903
BE-9052 Zwijnaarde
Belgium
http://molmod.ugent.be
http://www.ugent.be/ea/dmse/en
email: stefaa
___
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
--
Stefaan Cottenier
Center for Molecular Model
You must use the command
restore_lapw -d directory
Apparently, your computer works better than ours. I also don't see the
case.scf restored unless the script is modified:
The philosophy of restore_lapw is to be able to start a new calculation
based on the starting point of a previously sa
(http://dx.doi.org/10.1080/10408436.2013.772503 -- open access, see in
particular sec. 2.2 and sec. 3).
Stefaan
--
Stefaan Cottenier
Center for Molecular Modeling (CMM) &
Department of Materials Science and Engineering (DMSE)
Ghent University
Technologiepark 903
BE-9052 Zwijnaarde
Belgium
I’m sorry, I forgot to tell that I’m considering beta-Ga2O3 and not
alpha-Ga2O3.
In the .scf1 file I have a warning:
:WAR : 1 EIGENVALUES BELOW THE ENERGY -14.0
I didn’t change the value of Emin in the .in1 file, so I used the
default -14 Ry as you did.
Should I lower it in
While trying to find the best Rmt*Kmax value for Ga2O3 following the
procedure done by S. Cottenier in this document
"http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf”, my
simulation stops with the following error
LAPW2: semicore band-ranges too large
when Rmt*Kmax is equal to 9.
es of your preceding
optimize.job .
Stefaan
On Sat, Feb 6, 2016 at 1:57 PM, Stefaan Cottenier
mailto:stefaan.cotten...@ugent.be>> wrote:
on the command line:
x eosfit
Muhammad Sajjad mailto:sajja...@gmail.com>>
schreef op 6 februari 2016 11:37:14 CET:
Dear
on the command line:
x eosfit
Muhammad Sajjad schreef op 6 februari 2016 11:37:14 CET:
>Dear All
>very basic question. after running optimize.job I did not find
>case.outputeos file. Do I need some more command to generate it?
>Actually
>in w2web no issue but have no idea for remote system.
>
I am interested in the formation energy. I've searched the mailing
address, but I still can't get it. I found the definition of formation
energy is like this (Ga15MnN16 for example) :
formation energy = total ENE of Ga15MnN16 -15*total ENE for Ga metal in
standard state structure - 1* total EN
From the Wien2k UG, chapter 7.1 on lapw0, I take it that Wien2k
calculates the potential, and from that the EFG, from the TOTAL electron
density. For lapw0 explicitely including interstitials, for the
decomposition in lapw2 (chapter 7.7) explicitely only the electron
density in the atomic spher
According to my understanding, core-state with tag F are valence states.
AM I right? If yes then why it is taking 3P states as valence states?
The valence electrons for Co are 3d7, 4s2.
You use the words 'valence electrons' in the traditional 'chemical' way
as states outside the noble gas core.
KAUST, KSA.
___
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
--
Stefaan Cottenier
Center for Molecular Mod
Should I mention again that...
imho: yes, you should.
Why not feeling happy that you get the opportunity to advertise your
work to someone who can benefit from it?
Stefaan
--
Stefaan Cottenier
Center for Molecular Modeling (CMM) &
Department of Materials Science and Engineering (
Right . when I select the spin i found error in the start (eos___0.0
DSTART ENDS
1.264u 0.008s 0:01.27 99.2%0+0k 0+200io 0pf+0w
LAPW0 END
LAPW1 - Error
You probably tried a spin-polarized calculation in the same folder where
you ran a non-spin-polarized one before. Don't do that, reinitial
I did a scf calculation for 1000 k-points and I got a fermi level. (for
example, Ef=0.41000)
Then I run x kgen for 15 k-points and I got a new fermi level. (for
example, Ef=0.48000)
Which fermi level should I use in the case.intrans file for transport
properties?
Neither of both (yet). You
Thanks for your reply and suggestions. I went with RKmax up to 12Ry
and it turned out that 11 and 12 should be okay, since the splitting
starts to "oscillate" (change in the increasing trend with increased
RKmax). Concerning the non smooth behavior of the curve I did several
test calculations pl
I want to start relax calculation for my supercell.
I dont know what should I do?
help me.
step 1: read the usersguide (search for the keywords 'relax' or 'optim')
step 2: study Peter's wien2k workshop slides at
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ , in
particu
I want to do pressure dependence study. I want to
attend the presure 10 kbar, 13 kabr etc. I think for that I have
decrease lattice parameter and optimize the structure. Am I right? But
in which output file created pressure will be written?
case.eosfit(b), after having done
I am doing the initialization, and got this problem
The problem starts here:
LSTART ENDS
0.408u 0.000s 0:25.84 1.5% 0+0k 8+5248io 0pf+0w
ERROR !!! nstop,iter,tets,test 28 1 9.99939225290E-009
nstop,iter,tets,test 28 1 9.99939225290E-009
You have to change your atomic configurati
ril 5, 2014 9:07 PM, Stefaan Cottenier
wrote:
It is very likely that your case.inst file is not consistent with your
case.struct. You might have been trying various things in this folder,
and eventually started init_lapw with an inappropriate case.inst
present? Delete case.inst, start init_lapw
I make the new directory and only transferred the struct.file but
getting the same problem.
Then please send your case.struct.
Stefaan
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SE
It is very likely that your case.inst file is not consistent with your
case.struct. You might have been trying various things in this folder,
and eventually started init_lapw with an inappropriate case.inst
present? Delete case.inst, start init_lapw again, and the problem will
probably have d
I am doing So calculations for spin polarized system, While initializing
so calculations (initso_lapw) it will ask for the kpoints, i gave 500
kpoints and proceeded for the calculations. The calculations are
completed without any error, if i want to increase the k points to 1000
do i have to use
Thank you very much for your email! What I have done is first xnn,
x sgroup, select yes to accept the proposed C-centered monoclinic
structure; and then x symmetry, copy struct_st, and finally x
lstart .
When I set default -6, yes it
This is a typical numerical annoyance -- the enthalpy curves of both
phases are shallowly intersecting. And plotting the difference as a
function of pressure is tricky because you don't have the same pressure
grid for both phases.
However, as you have all parameters of the (Birch-)Murnaghan
I found Energy (Ryd/atom) for different volume (bohr^3/atom) from EOS.
then by using data within case.eosfitb i calculated H=E+PV.
I converted the unit of Energy to Jules and Pressure to (Pa=N/m^2) and
volume to (meter^3) till the unit of H be Jules.
after that i plotted The Curve of H vs. Press
Therefore, pressure-induced phases transition=(DeltaE)/(DeltaV) which
DeltaE=E2-E1 ( Energy of two phases at optimized Volume) and
DeltaV=V2-V1( Volume of two phases at optimized volume)
Is it correct?
No. The phase transition does not happen from the optimized volume of
phase 1 to the optimi
Can we calculate a possible pressure-induced transition from one
structure to another structure from common tangent at optimized
volume(Energy and volume) of two structures?
Yes.
Google for "DFT pressure-induced phase transition", and you will find
many examples.
Stefaan
_
I want to ask about the optimization of atomic
positions, How to do it
See the usersguide, Sec. 5.3.2.
Stefaan
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
How to do interstitial doping calculations in WIEN2K?there is
no introduction in UG and little information in mailinglist.
I tried to do the interstitial doping by adding an atom
through structgen, when sgroup, the original symmetry is broken, and the
space group turns to be
I have the same problem(core leakage with MT sphere) till now. I tried
with -10 Ry core-valance energy.
Pls explain me dentally about this part
There is a detailed example at the wien2k website, sec. 7.1.2 of this
document:
http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf
Ste
It is known and essential to keep RMTs constant within a series of
calculations. In the present case, I am doing mBJ calculations
(optimized structures from CASTEP) for AB2 type compound with set of
pressures ranging from 0 to 100 GPa, and my A-B
distance decreasing drastically. How can I avoid
You might have a look at http://www.wien2k.at/reg_user/benchmark/ , and
can search the mailing list for OMP_NUM_THREAD. You will find several
instructive discussions there.
Stefaan
On 13/02/2014 9:40, shamik chakrabarti wrote:
Dear wien2k users,
we have successfully ins
I was wondering why "TOT" would switch to "FOR" in case.in2-files
despite using "-I" flag?
The change of TOT to FOR is controlled by the -fc option. The meaning of
-I is that FOR is switched back to TOT at the start of a new scf cycle.
If -fc is present, than it will switch to FOR again for
own Unknown Unknown
0.000u 0.001s 0:00.05 0.0%0+0k 2424+16io 10pf+0w
error: command /usr/local/codes/wien/v.11/dstart dstart.def failed
Kindly do help me tackle these issues.
I'll be grateful for your guidance.
Best Regards
Naseem Hassan
On Tue, Feb 11, 2014
copy-paste into mail format has introduced some spaces that should not
be there. Otherwise, this structure file is fine.
Either compare this file with one that is working, and remove the extra
spaces (all dots should be a the required positions, etc.), or generate
a new structure file by w2w
I want to run sm metal in hexagonal axes, as Prof. Cottenier said, the
file struct should be as below;
You asked for the hexagonal information -- which you got. This does
define the correct lattice, and wien2k can read/understand this, but
cannot work with such a structure file as such. As s
I want to make a struct file for a rhombohedral compound but with
hexagonal symmetry. How can i do that?
the positions in rhomboherdral are (0 0 0) (2/9 2/9 2/9) (7/9 7/9 7/9)
with 166-R3m
the equivalent positions by using rhom2hex are (0 0 0) (0 0 0.22) (0 0
0.77) with H space group, with this
but i could not determine the positions in hexagonal axes
You don't need to. wien2k uses the somewhat illogical convention that
the lattice parameters should be the hexagonal ones, while the atomic
positions must be the rhombohedral ones.
For converting the lattice parameters, you can use
Clearly, for isomer shifts it might be that the problem is fixed by
taking an appropriate alpha when converting into mm/s.
I share this opinion. The density at the first mesh point is probably
quite 'wrong', but roughly by the same factor. And as isomer shifts are
calibrated against a few ex
Sir, Thank you for your response. we actually want to replace the anion
in ZnIn2X4 by X=S,Te, Se, O to see an effect. For compounds ZnIn2O4,
ZnIn2S4 we are certain that they have spinel structure with space group
no. 227. So we want to execute ZnIn2Te4 in the same spinel structure to
verify an e
Can we treat ZnIn2Te4 structure as a spinel having 𝐹𝑑-3𝑚 227 as a
space group? Its structure is still contradictory
discussed in the literature. Some studies suggest it as a
defectchalcopyrite (DC) with (I4) structure and other reports suggest a
defect-stannite structure (I 4 2m) for this compound
I want to investigate the hyperfine parameters, such as isomer shift
(IS), magenetic hyperfine fields (Bcontact,Borb,Bdip), quadrupole
splitting (*e*QVzz). However, in my result, I only find the
quantities of EFG and HFF in case.scfm. I also need Borb, Bdip
quantities, can someone tell me how
I am facing the problem in RMT valves, when i am doing the
initialization, so this give me error in RMT's i.e.
:WARNING: 0.022 ICORE electrons leak out of MT-sphere
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lowe
I want to run scf for WC-type structure having P-m62 space group for two
atoms. I generated the structure file for this structure. But when I
reached to x dstart switch I got dstart error.
Please help and suggest me the solution for this problem.
Including your case.struct will strongly increa
Dear wien2k community,
There might be a small bug in struct2cif, as it crashes on this test:
cp $WIENROOT/example_struct_files/silicon.struct test.struct
x sgroup
cp test.struct_sgroup test.struct
x struct2cif
" Error, displacment 0.750 not understood
Error with symmetry"
1. The RMT should be usually reduced for some percent in surface
relaxation(MSR1a) as we know, however, for a correct comparison of some
physical properties(surface energy, work function...) between a relaxed
and unrelaxed surface(to see the relaxation effects), if a new scf
should be again done
I have calculated the Ni slab, when the energy was converge, I found
that the charge is not good converge. I do not know why this case is
happened and if or not this case is correct. Please give me much
suggestion or other understanding. Thanks in advance.
Energy tends to converge faster than
In sec. 5.3.2 of UG, it is mentioned that one has to inspect the SCF
file for significant forces (at least .gt. 5mRy/bohr), otherwise
internal parameters are more or less at the optimal positions.
Which force in SCF file its referring to
1. Total force :FOR
2. Total force w.r.t Global cartesian
I have a basic question regarding the hyperfine field calculations.
Although we get the core and valence contribution (orbital and
spin-dipolar in u+so cases) to the hyperfine fields, how do I get the
shell decomposed values; i.e. 1s, 2s, 3s etc values.
Bluger and company have calculated the sh
I have done a energy convergence test to find the best RmtKmax and
k-mesh for a wide gap semiconductor by following DFT and the family of
LAPW methods: a step by step introduction by S.Cottenier whose graph I
am attaching with.
Are 500 kpoints (whole of BZ) and Rmt*Kmax=8 are good enough?
Hard
Also, RKMAX of 4.5 is huge with a Rmin of 0.6. Please search back in
the mailing list to a discussion on what RKMAX to use a month or so
ago.
Checking http://www.wien2k.at/reg_user/faq/rkmax.html for a first hint
is not a bad idea either. (it suggests RKM=3.0 for H-containing cells)
Stefaan
http://www.wien2k.at/reg_user/faq/open_core.html
Example: http://dx.doi.org/10.1103/PhysRevB.66.195103
Consider, however, DFT+U as a better alternative for many applications.
Stefaan
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.t
I'm trying to run a calculation antiferromagnetic and the following error
appears.
case.struct_supergroup NOT present!!!
Did you read the FAQ?
http://www.wien2k.at/reg_user/faq/afm.html
You have tried steps 6-7. This is possible only in specific cases, and
can save indeed 50% of the cal
What you observe is quite normal:
> Then I copy it to a new session and create a supercell 2X2X1 with
lattice F. The program recognizes 8 inequivalent atoms, each with two
positions (total of 16 atoms).
Correct. Four atoms in the original cell, multiplied by 4 (=2x2x1), and
then divided by 4
I am trying to calculate the quadrupole splitting for a compound we have
I am just curious on what EFG I need..
Would is just be the :EFGxxx value,
This is the principal (or zz) component of the EFG-tensor, expressed in
cartesian form (3x3 matrix) in its principal axis system, with the xx,
I done volume optimization after scf calculation for TiC. I cannot found
optimized lattice parameter.
How many E(V) data points did you put into case.vol? According to your
output, you gave only a single point:
vol energy de(Birch-Murnaghan) Pressure(GPa)
139
I would like to know how to calculate the isomeric shift
It is the :RTO label in case.scf . Note that its value as such has no
meaning, but the *difference* between two :RTO-values corresponds to the
*difference* between experimental isomer shifts. This means you have to
calculate :RTO for
1 - 100 of 398 matches
Mail list logo
