Dear Users
i have problem in constructing supercell.
as given in userguide i Create a new directory, copy the original TiC.struct
file into it and when i run supercell it gives this error.
hashumi at spin4:~/WIEN2k/TiC/super x supercell
cut: super.struct: No such file or directory
/home/hashumi
Dear wien2k users and developers,
I am working on Heusler alloys, i am trying to create
the supercell then dope with some element. I created 2x2x2 supercell, then
it is lowering the symmetry and changing the space group (giving the
lattice type P, B..). Is it possible
Hello,
1.Without structure file you can't create any supercell from w2web or shell
script
2. No, initialization is must before running any scf calculation though
stucture file is adopted from phonon.
swati chaudhury
--- On Sat, 13/2/10, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote:
From
Simple Question:
How to make Root3xRoot3 supercell, since it only excepts integers..
Ge(111)1x1 to Ge(111)R3xR3 is required..
Help is required..
Regards
Dear wien2k users,
I have performed a 56 atom / unit cell calculation for a
ferrimagnetic material. It was well converged both in energy and charge by
60 iterations. 14 K points were used for this calculation. Then I have
generated a 2x1x1 supercell having 112 atoms / supercell
Sorry for half post. full post is pending for approval at moderator.
thanks,
A. Kumar
Hi,
Created Hafnia 2*2*2 supercell. Called struct file to StructGen in wien2k
interface. Split one atom from equivalency and changed its Z, Symbol to
introduce 1 dopant atom in supercell. Excecuted "init
Hi,
Created Hafnia 2*2*2 supercell. Called struct file to StructGen in wien2k
interface. Split one atom from equivalency and changed its Z, Symbol to
introduce 1 dopant atom in supercell. Excecuted "init_lapw", program
remains in calculating "nn" for more than two days (
Supercell does work for hexagonal systems. Choose H option.
Best of luck
Chandrika
- Original Message -
From: S. H. Sadat Nabi hasan.sa...@lrz.uni-muenchen.de
To: wien at zeus.theochem.tuwien.ac.at
Sent: Thursday, June 19, 2008 12:45 AM
Subject: [Wien] Supercell for Hexagonal structure
Dear Wein users
I have a unit cell with formula A2BO4 (7 atoms). I need to dope 25% of C at
A site (A1.5C0.5BO4). To get required composition I need to generate 14
atoms in supercell. While trying to generate supercell in Wein2K, only
possible number of atoms (6, 8, 16, 32, 24, 48 atoms) can
If I understood your question correctly then here is a suggestion.
start with P, B or F according to it's symmetry and make each atom as
inequivalent atoms.
Suppose you have two Fe atoms in your supercell, present the two Fe as
inequivalent atoms by writing Fe 1, Fe 2. In that case it can
Hi,
Created a Hafnia (HfO2) supercell of 2*2*2. I want to dope just one
atom in the supercell. When i edit the super.struct file using vi editor ,
4 equivalent Hf atoms get replaced by Ta in supercell (viewed using
xcrysden). Target Lattice type is P. I want to dope only one atom to
supercell
Attaching *struct files will certainly help to facilitate the discussion. The
site of the supercell depends on your future plans and available computational
resources. Do you want to model defects, composition alloy, surface?
Oleg
On Jul 6, 2015, at 12:55, Alpa Dashora dashora...@gmail.com
Dear developers and users
I need to generate a supercell for a CYZ structure for workfunction calculation
with WIEN2k 18.2.However "supercell" program in Wien2k does not support this
group. Hence I found two other methods to create the supercell.
one method is VESTA. My structure has
However, for calling the supercell program, a valid struct file has to
be present.
This struct file is the one for the completely ordered UZr2 structure --
hence you do have this file. The rest will be clear from the
self-explanatory questions which the supercell program will ask you
(have
Dear Dr.Blaha, Dr.Cottenier,
There are not many mails (in the mailing list) on the construction of
supercell in Wien2k. Probably, it is so user-friendly I guess. However, for
a beginner like me, I would like to get a step by step introduction to
construction of supercell and its implementation
Dear Wien2k users,
I am using Wien2k for a Supercell calculation but after making
Supercell the space group is shown to be undefined. But I need to know the
space group. Could anyone please tell me how can I get that space group.
Thank you.
Santu Baidya
India,
kolkata-700098
SNBNCBS
Hello!
i'm trying to use supercell in order to determine electronic structure for
ternary alloy.
When i have generated 2*2*1 supercell , i have noted that the new lattices
parameters (a,b,c) are very large camparatively with the starting lattices
parameters
for exp: a=3.59 A? , with supercell
Please, ignore my last reply. It had to be sent to private email of someone
else.
I am not sure whether I understand your inquiry. But, I just guess that you
would like to make sure about using supercell approach for injecting impurity
with a certain concentration. In this case, the answer
what about the symmetry if a supercell is created.
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Will it be fine to make supercell using supercell program and then call it
in wien2k user interface by StructGen where i can change the way i want it
(Rename 1 Hf atom ---> Ta, changed Z), save it and use it in further
calculation.
thanks,
A. Kumar
On Thu, Apr 12, 2018 at 8:09 PM, Ashwani Ku
Hi all
I want to perform supercell calculation with DFT+U. I build supercell of
CuO and doped it with Y. I need to arrange case.indm and case.inorb file.
How i can arrange them?
As you know that Cu has d orbital and also Y has d orbital. ı build 2*1*2
supercell.
thanks in advance
--
Doc Dr
However, after using x supercell, upon reaching the 'x lapw2 -qtl'
section of the calculation I have persistently encountered the error
'segmentation fault'. Any advice as to solving this problem would be
greatly appreciated.
See http://www.ghfecher.de/Fecher_CompileIntel.pdf
Dear Wien2k users,
For a valid case.struct file made in Wien2k, if we call x supercell, and
modify it as per our choice, we have to initialize the SCF.
If suppose we make a supercell in PHONON, then import it to Wien2k, then
what is the procedure for its initialization?
Suddhasattwa
Hello dear Prof. P. Blaha and WIEN2k users
Is there any possibility that this problem is because I was supposed to
relax the supercell and find the correct places of atoms after I made
supercell and get the minimum energy?
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Dear Wien2k users,
I created a 128 atom supercell in wien2k subsequent to which the symmetry
reduced to Space Group 51. I would like to calculate the elastic constants
of this structure. Can anybody suggest the methodology in Wien2k?
Any suggestions would be helpful
SG
Dear WIEN2K user and developer
How can I increase the LAPW2 to be suitable for calculating the
La0.2Sr0.8MnO3 supercell 2x2x2.
I could build the super cell. but the run stopped at the LAPW2.
thanks in advance
Alaa S Hamid
Associate prof. Qassim University
Saudi Arabia
-- next part
Hello user’s wien2k
I want study the structure of Cu2SnS3 but in this structure Cu and Sn are in
the same position so
it might be possible to do the calculation instead with a supercell
can any one tell me How creating the supercell for partial occupancies
thank you in advance
Dear Wien2k users,
I'm working in a charged supercell and I want to obtain its optical
properties. Should I minimize internal parameters before or after charging
the material?
Thanks,
Yocefu H.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
>
> As was mentioned before, the cell you have is Pmma. If you want a 2x2x2
> supercell, you need to change just one atom and/or break symmetry.
>
> N.B., Ca6+? Unreasonable, it may never converge.
>
___
Wien mailing list
Wien@zeus.the
hello everyone,
i constructed 2x2x2 BaTiO3 supercell and want to create oxygen
vacancies. How it should be done.
thanks,
A. Kumar
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH
After x supercell you must modify the resulting struct file.
Possible modifications depend on the purpose of your supercell
calculations, eg. replace/remove an atom (or mark one with labelling
an atom as eg. Ti1, eventually after splitting equivalent
positions); or displace some atoms
Dear Wien2k users,
I have been getting all negative dispersion curves for an orthorhombic
supercell (12 atom, 18 atom both, 24 atom)
Now I have taken a 3x2x1 supercell (36 atoms) {since the z lattice parameter
is 8.2 A)
Although, this question is not directly related to Wien2k, I request all
I forget how to multiply...
It is "formula units" that should be taken into account and not primitive cells
With x=0.0125=1/16 would require a supercell of 8 (=2x2x2), that is 8 primitive
cells, 16 formula units = 112 atoms
With x=0.01 = 1/100 => 100 formula units =>
is about generating a supercell. I generated the NiO.struct as the
following: first get the NiO.cif from the external database, then by cif2struct
to generate NiO.struct. During the supercell procedure, I set the numbers of
xyz direction are all 2, but I am not sure how to set the optional shift (I
case.indm and inorb are not so much of a problem. Simply put for every
Cu atom (look into your supercell struct file AFTER all
symmetries/equivalent atoms has been found) the corresponding lines.
More complicated is to build the proper supercell struct file. CuO has
an AFM structure
Dear Swati,
Thank you for advice, but I still want to clarify some questions:
first of all I think you can't replace one atom by a pair of atoms.
My final goal is to obtain the relaxed atom positions in GaP supercell
where one of the P atoms is replaced by the interstitial pair of
Nitrogen
cd $WIENROOT
cd SRC_supercell
check the file compile.msg
eventually just recompile:
make
cp supercell ..
Am 18.01.2012 08:09, schrieb arqum hashmi:
Thanks Sir Mohaddeseh,
i am very thankful to you for giving me suggestion.
but it is not working also with changing name from TiC.struct
Hmm, if the primitive cell contains 7 atoms then Wien2k can not produce a
supercell that contains only 6 atoms.
Either the structure is wrong or the number of atoms in the initial and/or
supercell was counted wrong
A cell doubled in one or 2 directions may not be enough to model correctly
There are not many mails (in the mailing list) on the construction of
supercell in Wien2k. Probably, it is so user-friendly I guess. However,
for a beginner like me, I would like to get a step by step introduction
to construction of supercell and its implementation in Wien2k. I could
Dear WIEN2k users:
Recently I'm calculating the f-electron material under pressure with
LDA+U. There are different results between with normal structure file and with
supercell structure file. The result of normal structure file with symmetry
under pressure is metal
a supercell, but I don't
know how such a supercell should be created.
Could you please help me with this problem?
Thank you very much.
S.M.Zareii
Ph.D student in condensed matter physics
Dear Wien2k users,
I created a 2x2x2 supercell from a Pnma struct file with 6 inequivalent
atoms. The total number of atoms was 32 with U1, K, Cl1, Cl2, Cl3 and Cl4.
A 48 atom supercell was created.
After running through sgroup which converted the cell to monoclinic system,
during lstart
Respected Prof. Blaha and dear Wien2k users
I am facing problem with lapw1 during scf of supercell in NaCl structure.
The error as:
lapw1.error
'SELECT' - no energy limits found for L= 2
'SELECT' - E-bottom -200.0 E-top -200.0
I have tried all
Dear Wien2k users,
I have created a B type 32 atom supercell (2x2x2) with a structure file
having space group 225 for a compound of the type AO2. Atom A occupies the
corners of the cube and O occupies the tetrahedral sites.
Now, I want to add an interstitial atom O at the body centre position
hello all,can any one tell me how to use supercell calculations for bulk.I
tried it, for ZnS for which i have 2 atom in unit cell, made 2X1X1 supercell,
the super.struct contains 16 atoms..How??not understandingMoreover, I had to
make changes in it..Let one Zn is replaced by Indium
Dear,
I'm working on supercell. Indeed, I have built the supercell 1*1*5 and I
have done the initilization. Just after xnn and view output, the code
request:* Use new struct-file: yes*
*no*
Here..What I can choose ??
Me, I have chosen
Dear Wien2k users
I have constructed supercell of 2 x 2 x 2 for
TiC in the TiC structure file folder as given in the manual, and made
change in super structure file and saved. When I tried to run using the
command init_lapw, it started doing calculations for already
- Forwarded Message - From: prasad jayasena
To: A. Mailing List for WIEN2k Users
Sent: Tuesday, July 3, 2018, 11:27:27 a.m.
CSTSubject: Error in supercell creation
Dear developers and users
I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic
I did change some atoms. First I made supercell of MnFe2O4 then I replaced
Mn with Ca.
On Thu, 12 Jul 2018, 7:28 pm Laurence Marks,
wrote:
> As was mentioned before, the cell you have is Pmma. If you want a 2x2x2
>> supercell, you need to change just one atom and/or break symmetry.
LiMn1-x NdxO4
With x=0.125=1/8 would require a supercell of 8 (=2x2x2), that is 8 primitive
cells, 16 formula units = 112 atoms
With x=0.01 = 1/100 = **1,200** => 1,400 atoms
LiMn1.99Nd0.01O4
This would require a supercell of 100 size, which would be v
Dear Wien2k users,
In the case of a surface slab or a supercell the Wien2k gives DOS for each
nonequivalent atoms and
interstitial DOS for full cell.
Is it possible to estimate the interstitial DOS around a specified atom?
Thank you, Oleg.
with Different Charges of the Cation
To: 'A Mailing list for WIEN2k users' wien at zeus.theochem.tuwien.ac.at
Date: Friday, 14 May, 2010, 12:43 PM
Dear Wien2k users,
If we make a regular structure file for AO2 and try to create a 3x3x3
supercell; how we can make some changes for the following
*The link posted by you is not opening*.
Alternatively, go to http://www.wien2k.at/reg_user/index.html and put
'cholesky' in the mailing list search box that appears there (it may
take 15 minutes to display the result).
Stefaan
Respected Prof. Blaha and dear WIEN2K users,
Presently I am trying to define a supercell for Na(1-x) K(x) Cl type of
compound with fcc structure (225 Fm-3m). But I am able to create the supercell
but unable to define impurity position and composition ( x= 0.05, 0.1, 0.15,
0.2, ).
If I
If I accept the new case.struct_sgroup the new space group will be
different than the original structure. Will that give the correct answer?
Yes -- because introducing an impurity *does* lower the symmetry.
Stefaan
Dear Prof. Blaha and WIEN2K users
I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129
P4/nmm) consist of 5 non-equivalent atoms. The supercell having 10 atoms
and I replaced one atom with another impurity atom and started init_lapw.
After nn calculation it takes a different
Hello Sikander,
I was thinking about the problem and I am sure that you have probably
again run the init_lapw script and accepted the suggestions it gives to you.
I think you must be sure that the structure file you specify as input file in
x supercell is Primitive unit cell and not CYZ unit
Hi Prof. Blaha and all Wien2k users
I have a rhombohedral crystal with sg 166(R-3m). For ELNES calculations, I need
to make a supercell with dimensions 2*2*2. When I separate positions
atom-by-atom,and then test x supercell, a massage appears
including
-- Forwarded message --
From: mandeep hooda <mandeep...@gmail.com>
Date: Thu, Dec 31, 2015 at 9:51 PM
Subject: Problem in running supercell calculations
To: wien@zeus.theochem.tuwien.ac.at
Dear Wien2k users
I have constructed supercell of 2 x
It worked when I made 1x1x1 supercell and replaced 1 Mn atom with Ca
On Thu, 12 Jul 2018, 7:30 pm Riyajul Islam, wrote:
> I did change some atoms. First I made supercell of MnFe2O4 then I replaced
> Mn with Ca.
>
> On Thu, 12 Jul 2018, 7:28 pm Laurence Marks,
> wrote:
>
&
Dear Wien experts,
For special reasons, I need flip only one atom’s spin in ferromagnetic
supercell.
As we know, non-equivalent atoms will be reduced by “x symmetry” for supercell
in init_lapw, and this reduction can be prevent by lowering the symmetry. There
are four methods listed on User’s
Dear WIEN2k Users,
I am Abhijeet from IIT Jodhpur, India, using the WIEN2k_17.1 version.
Currently, I am studying A2BB'X6 material. For the same, it is required to
generate a 2*2*2 supercell. I want to substitute the B atom in A2BB'X6 by
C. The desired doping percentage are 25% C, 50%C and 75%C
] required help in constructing supercell
cd $WIENROOT
cd SRC_supercell
check the file? compile.msg
eventually just recompile:
make
cp supercell ..
Am 18.01.2012 08:09, schrieb arqum hashmi:
Thanks Sir Mohaddeseh,
i am very thankful to you for giving me suggestion.
but it is not working also
If this is the structure I think; like Sr2CuO4 then it is body, B, symmetry,
then with supercell you make a 1x1x1 cell and save it as P.
De: wien-boun...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Fecher, Gerhard
fec
Hello Wien2k users,
I have a simple doubt regarding the supercell calculations. I did creat a simple
Fe molecule. After that I would like to create a supercell with one Fe atom is
replaced with Rh atom. My qeustion is at what step I could change one Fe atom
into Rh atom.
Any help would
Dear users,
I'm working on the supercell approch, for determine the electronic properties
of In1-xSnxS alloy. When i have constructed the supercell of this alloy, i have
found that the initial space group have changed from orthormbic structure to
monoclinc one. My question is: I work
Respected Prof. Blaha and dear Wien2k users,
The structure of supercell has been generated successfully but their is problem
to visualise the position of the doped atom using X-crysden.
The dopent is not appeared in the structre and X- crysden windows shows the
same structure as for pure
Dear Prof Blaha and Wien2k users
I want to put an impurity atom to a body centred tetragonal unit cell(I4/mmm)
So first I make the supercell 2X2X2 and then in the structure file I
replace a particular atom by another atom. in init_lapw calculation after
putting nn=2 it shows
WARNING: ityp
/supercell supercell.def?? failed
please tell me why this problem occured and how i can solve it.
Thanks and regards
Arqum Hashmi
From: mohaddeseh abbasnejad m.abbasnejad at gmail.com
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tuesday
that this system has no error for a half-Heusler, and
the error is just occurred for a supercell.
Bests
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I want to make the structure file of
alloy GaPxAs1-x ( x=0, 0.25, .05, 0.75,1). GaAs has
zinc-blende structure?and this alloy (GaPxAs1-x )
can be made with setting P atoms in the sites of As atoms. I have a main
question : should I make a supercell for these alloys or not, corresponding
The structeditor utility in wien2k (but it requires the installation
of octave.
Am 29.06.2012 22:41, schrieb H M Sohail:
Simple Question:
How to make Root3xRoot3 supercell, since it only excepts integers..
Ge(111)1x1 to Ge(111)R3xR3 is required..
Help is required..
Regards
of basic solid state physics or crystallography, .
Am 04.03.2013 07:12, schrieb AJAY SINGH VERMA:
Sir 1 thing i want to kw is that i had a struct file of ZnS with 2 atoms(unit
cell) and i got for 2X1X1 supercell 16 atoms in struct file..Is this correct
your supercell where you split e.g. a symmetry equivalent Fe
position into Fe1 and Fe2. This breaks some symmetries, meaning that
Wien2k will not use them, but the material described by case.struct
stays the same. Don't change the RMT's, you probably can reduce the
number of k-points. When you
the influence of symmetries on convergence. You
know best which physical properties you are interested in: calculate them
for your 'normal', undoped Heusler system, using the full symmetry. Then
create your supercell where you split e.g. a symmetry equivalent Fe
position into Fe1 and Fe2. This breaks
Dear Wien2k users and developers,
I am trying the supercell calculations, l created the
supercell structure file and replaced one of the atom with Bi. I have some
query regarding this, how to replace an atom with particular valency (Bi+5.
Bi+3).
Please help me regarding
Dear All please help me
I am making the supercell,
when i give
x supercell command
then i get this problem
Filename of struct file:
case.struct
Fatal Error occured:
Unknown lattice type: CYZ
Program terminated.
0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w
with regards
Dear All please help me
I am making the supercell,
when i give
x supercell command
then i get this problem
Filename of struct file:
case.struct
Fatal Error occured:
Unknown lattice type: CYZ
Program terminated.
0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w
with regards
sikander
Dear All please help me
I am making the supercell,
when i give
x supercell command
then i get this problem
Filename of struct file:
case.struct
Fatal Error occured:
Unknown lattice type: CYZ
Program terminated.
0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w
with regards
sikander
Dear Lyudmila and BHamu
Thank you for your suggestions. I have already used 18*18*3 for supercell
and 18*18*18, but found difference in plasma frequency for supercell and
bulk. Should plasma frequency be same for bulk and supercell? or I should
use the new plasma frequency obtained from super
Dear Ahmad Sir
I have not done step 2 i.e. removing of TiC.struct
file and renaming supercell structure file. I'll do this step. I have one
more question regarding these calculations. Do I need to set all parameters
like rmt, energy cutoff,nn etc. again ?
I am really
Dear developers and users
I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic) for
predicting the work function. However I ended up with an error. Can someone
suggest me a way to do it please.
Fatal Error occured:
Unknown lattice type: CYZ
Thank you
LiMn1.99Nd0.01O4
This would require a supercell of 100 size, which would be very difficult to
calculate due to its large size.
A larger doping would require a smaller supercell
At present we are working on LiMn2O4 spinel Fd-3m
Dear experts,
I got stuck on the problem when I do the supercell calculation of heavy
elements Nd.
The normal cell calculation is everything good, but it supercell calculation,
the ghost band showed up in lapw2.
---error message---
'LAPW2
warrning
*
As you have described above (for Z=2), your attempt at creating a
supercell has failed as "x sgroup" collapsed the supercell structure
back to the non-supercell structure.
As mentioned on the FAQ page for supercell construction, you need to
displace an atom, change an at
Dear Prof. Tran.,
I have visualized both the "ABX3_super.struct" and "AB0.5C0.5X3.struct"
file with Vesta but I could not find whether it is okay or not. But I find
the lattice parameters for 2*2*2 ABX3 supercell and AB0.5C0.5X3 are (39.83,
18.50, 67.33), and (67.33, 19.91
You don't need InteractionRange-?Coordination Shell
Just use Interaction Range-?Supercell Size
And of course you define a diagonal matrix with 3,2,1 in the diagonal.
PS: Good phonon dispersions require usually MORE than 36 atoms !!!
PPS: negative (or better imaginary!) dispersions can also come
-
2012/1/18 arqum hashmi arqumhashmi at yahoo.com
Dear Users
i have problem in constructing supercell.
as given in userguide i Create a new directory, copy the original
TiC.struct file into it and when i run supercell it gives this error
* from 16 to 16.15
5. Run the spin polarized calculation.
I also did a supercell calculation where the
2x2x2 supercell was containing 32 non equivalent Ni atoms. Then, I replaced
5 of them with Cu (Z=29) to make a 15% doped system. Next x spacegroup
changed
You have to copy the super.struct file to the *.struct file and run
init_lapw. The initialization will change the symmetry of your supercell
accordingly due to indium doping.
Remember, you may also have to minimize the forces when you do supercell
calculations.
_
From: wien-boun
.
De: wien-boun...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de komal bapna
komal.ba...@gmail.com
Enviado: lunes, 13 de abril de 2015 07:57 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] how to generate supercell of 14
13.10.2015 09:42, Muhammad Sajjad wrote:
I have computed PF for bulk Na and its value is *5.943 eV* with k-mesh
*18*18*18*.
Then I constructed a supercell 1*1*6:
*K-meshPF (x/z components in eV)*
*24*24*24 5.7097 / 5.8192*
*36*36*24
It worked. Thank you all for your help.
On 12 July 2018 at 19:50, Peter Blaha wrote:
> If you make a 2x2x2 supercell and replace half of the Mn by Ca in a
> particular order, this is the same as when doing a "1x1x1 supercell" (??)
> and replacing 1 out of the 2 Mn atoms.
If you make a 2x2x2 supercell and replace half of the Mn by Ca in a
particular order, this is the same as when doing a "1x1x1 supercell"
(??) and replacing 1 out of the 2 Mn atoms.
If you replace the Mn atoms "randomly" (splitting multiplicities of 2
into 2x1), yo
ers
>
>
> I need to generate a supercell for a CYZ structure for workfunction
> calculation with WIEN2k 18.2.
> However "supercell" program in Wien2k does not support this group. Hence I
> found two other methods to create the supercell.
>
> one method is VESTA. My
is
following:
1) Create large enough supercell in order to avoid hole-hole interaction.
2) To do an SCF calculation for a ground state of that supercell where I
can grab a total energy Eg for the ground state.
3) Choose one single atom in the supercell to be perturbed (ionised) which
correspond
Dear B. Yanchitsky
First a comment on nomenclature: I think the quantity you try to calculate
is generally called formation energy.
Concerning accuracy: I think you can only get a reliable value if you
calculate the pure system with exactly the supercell (and WIEN parameters)
as for the defect
not participate much in the chemical
bonding between eg. a Transition metal and oxygen.
The supercell approach has the disadvantage of spurious ordering
effects, thus one should use large enough supercells and test various
distributions of the dopants to see its effect. But for a Cu/Zn system
. There is no need to run Fe3Al in a P lattice which is 4
times as large.
However, you can use supercell to generate from the FCC lattice a
primitive cubic one (P) and a 1x1x1 supercell. This would contain 12
atoms and is probably big enough.
Best regards
Peter Blaha
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