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 (
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
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 wrote:
> From: Ghosh SUDD
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
Dear Wien2k users,
I seek the following clarifications on the supercell program
1. In case, we do not have a structure file, can we call the "supercell"
program using "single program in w2web" and make a supercell. The UG shows
only a modification in the case.struct file
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 to be
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
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
/h
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 ca
Supercell does work for hexagonal systems. Choose H option.
Best of luck
Chandrika
- Original Message -
From: "S. H. Sadat Nabi"
To:
Sent: Thursday, June 19, 2008 12:45 AM
Subject: [Wien] Supercell for Hexagonal structure
> Dear Wien2k user,
> I want to generate
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 is
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?
From: ssgh...@igcar.gov.in
To: wien at zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Mon, 4 Mar 2013 11:34:15
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 be
Dear Wien2k users and Prof. Blaha,
I have generated 2x2x2 and 2x2x1 supercell of anatase TiO2 (space group: I
41/a m d (No. 141)) with tetragonal structure. In both the cases the number
of atoms in supercell are 48.
Which supercell I should use for further calculation? Is there any formula
to
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 and this
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
en nombre de Fecher, Gerhard
Enviado: lunes, 13 de abril de 2015 09:49
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
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 wrote:
>
Start with the bulk struct file.
Use supercell (under "single programs" in w2web) to generate a supercell.
rename the struct file to the proper "case"-name and eventually edit the file
to insert/remove atoms,...
initialize as usual.
Am 19.01.2012 01:51, schrieb arqum hashmi
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 T
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 c
Dear Mokkath,
please have a look in UG, section 10.4 (examples, supercell calc).
In principle, once you have created a supercell using the supercell
program, you need to copy the newly generated struct file
(case_super.struct) into your case.struct file (I recommend you make a
backup copy of the
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
Thanks Sir Blaha,
i am very thankful to you.
yes it works now after recompiling
?
Sir i also asked one question
From: Peter Blaha
To: A Mailing list for WIEN2k users
Sent: Wednesday, January 18, 2012 6:00 AM
Subject: Re: [Wien] required help in constructing supercell
cd $WIENROOT
cd
ysics.ut.ac.ir
-
2012/1/18 arqum hashmi
> 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
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
tated cell by 45.
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de komal bapna
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 atoms
Dear Wein users
I have a unit c
/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
To: A Mailing list for WIEN2k users
Sent: Tuesday, January 17, 2012 10:03 PM
Subject: Re: [Wien] required
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 pa
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 case
1. A has a variable valency keeping in mind that the supercell is
neutral.
2. If we consider a case where the structure is AO2+x
Dear Wien2k user,
I want to generate a supercell from hexagonal structure file.
I know that the Wien2k supercell program does nor work for Hexagonal setup.
I will be thankful if somebody could suggest how to do it?
Best regards,
Hasan
Run x sgroup
_
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Santu Baidya
Sent: Wednesday, January 11, 2012 12:28 PM
To: Wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] To know about Space Group of a Supercell
supercell include several small unitcell and a vacuum layer at the top.
Then run the cycles to get the electron density. After change in case.in0
NR2V to R2V and run lapw0 again. I will get the Coulomb potential in file
case.vcoul.The potential in vacuum will be set up as zero point to
caculate
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 c
y.
Then create 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
num
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
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 atom
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
* 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"
c
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" equiva
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 =>
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 to the
...@physik.uni-marburg.de]
Sent: 04 July 2010 15:04
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Interstitial N-N pair in GaP supercell
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 a
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 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)
nough. 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
Dear WIEN2k expert
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.
>
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
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 imagina
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
Dear wien users,
I'd like to calculate a binding energy of a defect in crystal lattice, for
example
vacancy (hole). The system is hcp be, and I do not count for any effects of
lattice distortions,
and vibrations.
The first way is through a supercell approach,
the supercell should be quit
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. This was
29 May 2010 12:46:18 from Amlan Ray
> calculations by putting beryllium atoms at the octahedral sites of
> face centered cubic lattices Au and Al and determined the
> electron densities at the implanted beryllium nucleus for the two cases
> first ... without forming any supercell.
Yep 31 atoms are not possible in 2*2*2 supercell. I think there should be
64 atoms (replace 8 atoms for 25% doping), as in 1*1*1 supercell 8
atoms(replace 1 atom), in 2*1*1 supercell 16 atoms (replace 2 atoms) and in
2*2*1 super cell 32 atoms (replace 4 atoms).
On Sun, May 25, 2014 at 4:44 AM
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
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
If your original cell is 3.59, then a "2x" supercell is 2x3.59...
2012/4/18 ben amara imen :
> 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 l
-- Forwarded message --
From: mandeep hooda
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 2 x 2 for
TiC in the TiC
ant to estimate 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 equivale
creat superstructure x super cell target lattice H
: x =1, y = 1 , Z =2 then x sgroup, program define automatically the space
group the same of my original space group 156 without warrning
As you have described above (for Z=2), your attempt at creating a supercell has
failed as &q
Dear Prof. Tran and Prof. Abo,
Thank you very much for your kindly reply.
The 4*4*1 supercell (including 64 atoms) I want to calculate is really large.
When I set the h-BN monolayer 3*3*1 supercell including 36 atoms, the
calculation can be successfully completed.
At present, I am doing a
ot;'A Mailing list for WIEN2k users'"
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 case
A has a variable valency keeping in mind that the
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
> 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 a
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
hese elements do 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 i
- 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) for
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
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%
1. Create zinc blende 2-atom basis cell using 'StructGen' in w2web:
Lattice type: F
Lattice parameters: ~10.61 bohr (if you use LDA)
Ga at x=y=z=0
As at x=y=z=1/4
2. Use supercell-programm to create supercells of the size you need. For
instance, if you want to
] Confusion regarding supercell calculation
Dear experts and users,
I am going to study a system of AB0.5C0.5X3. At first, the optimized struct
file of orthorhombic ABX3 (space group =Pnma, inequivalent atom=5, total
atoms=20) has been considered to make a 2*2*2 supercell using "supercell
Dear Wien2k users,
I have a question regarding the calculated values of the DOS - a single unit
cell vs a supercell please:
I have a unit cell with 4 atoms in a single cell for the compound of Sr2CoO4,
and I was doing the DOS calculation (spin polarized calculation) on it - and
the converged
2x1 and replace
> in cells in the diagonal and you will have after "group" a rotated cell by 45.
> De: wien-boun...@zeus.theochem.tuwien.ac.at
> en nombre de komal bapna
>
> Enviado: lunes, 13 de abril de 2015 07:57 a. m.
> Para: wien@zeus.theochem.tuwien.ac.at
Follow the science, not the DFT.
1) Unless you have a large grain size and synchotron data I really
wonder about the logic of removing 1 atom in a 2x1x1 supercell.
Particularly if this is an oxide, have you made it a metal whereas it
should be an insulator? Does the fit pass significance tests
ce experimental values for TiC, Ti4C4
and TiN within error less than 1%.
The procedure I have followed in order to calculate core binding energy
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 whe
Is the memory usage that you showed for the 3*3*1 or 4*4*1 supercell? Try to
figure out if there is no memory problem for the 4*4*1. If you can run a MPI
calculation, then do it using more than one node.
When you generate (with "run_kgenhf_lapw -redklist") a reduced k-mesh for a
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.
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 superce
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 the
e:
It is about the calculation of the formation energy interstitial
impurities (e.g. Al on the tetrahedral site in Si). To this end, one
should calculate:
* A=:ENE for a supercell with (for instance) 32 Si atoms and 1 Al atom
* B=:ENE for a supercell with 32 Si atoms with the equilibrium volume
://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012327.html
Regarding the super.in0 error, if you have a folder X, usually you have
X.struct in the folder that you use to create X_super.struct (generated
by "x supercell"). Did you use the same directory for your supercell
after that:
sa
Thanks for the reply. A is A4+ and O is O2-. Now if in the supercell, I
change A to A1 and A2, then I make it inequivalent but not with different
valency.
I want to study a case where A is in A4+ and A6+.
Any suggestions would be of great help
Suddhasattwa Ghosh
_
From
#Supercell Transformation Matrix L; S=CL
4.00 0.00 0.00
0.00 2.00 0.00
0.00 0.00 2.00
The case is with only one atom and a 64 atom supercell is taken with 1400
k-points in
You could also try rotating the cell to have a different axis, x=>y, y=>z, z=>x
or x=>y, etc., and maybe supercell will accept it.
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de Tomas Kana
Enviado: jueves, 28 de agosto de 2014 10:23
Dear sajjad
I am also a beginner but I must suggest you to choose 18*18*3 k points for
1*1*6 supercell in comparison with bulk.
As volume in real space is inversely proportional to volume of reciprocal
space. Larger the volume in real space lower the volume in reciprocal
space. So while computing
as thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Sun, Jun 7, 2020, 15:29 Ashwani Kumar wrote:
> Hello Dr. Marks,
>I could not explain myself due to 40 kb size limitation. I want to
> calculate EFG, asymmetry parameter at Ta in Ta-doped Strontium titanate
> (3x3x3) su
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
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
cp init.struct super.struct ( MgO structure correctly viewed through
XCRYSDEN - so n doubt about up to this step)5. x supercell (1x1x5 supercell
with 30 bohr vacuum in z direction created)
6 cp super_super.struct super.struct ( structure is correct, viewed through
xcrysden)7. x nn8. (warni
Dear Wien2k user
I am running wien version 17.1 with operating system Centos7. I am
following your blog http://wien2k-algerien1970.blogspot.com/. I am facing
an issue regarding the supercell program. I have followed your instructions
for doping K-doping of NaCl structure
<http://wie
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.
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 atoms
LiMn1.99Nd0.01O4
This would require a supercell of 100 size, which would be very difficult to
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
18 at 3:22 PM shaymlal dayananda
wrote:
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.
"normal" structure how many equivalent sites do you have for
the f-element? 1 or more?
If you have one equivalent position for the f-element in the "normal"
structure, then in the supercell you have many inequivalent sites for
the f-element.
In other words, during the calculation o
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
You seem to be counting the number of inequivalent positions, rather
than the total number of atoms in the unit cell. Count the number of
position lines in your case.struct (or sum the MULT numbers). This will
probably solve most of your problem.
Furthermore, the DOS of a supercell inevitably
> 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 Wie
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