Hello all,
I am running simple supercell calculations of MgH2 with H vacancies. The
purpose of these calculations is to obtain changes in optical properties
due to existence of H vacancies in this system. Since obtaining the proper
energy gap is essential, I have tried both scissor shift and mBJ
in the mixer.error file. As I said, I'm doing a fixed spin momentum
calculation with structure optimization(MSR1a mode). The crystal structure I'm
looking at is a Nickel doped 2x2x2 SiC supercell. I appreciate any comments.
I don't know what file is related with this problem. So let me know what file
for the NiO in NaCl structure.
I know how to do a ferromagnetic calculation and I know that the
antiferromagnetic calculation need to use supercell but how to do that?
I want to do a paramagnetic calculation but I don't know how to do it and as dr
Blaha said that a paramagnetic calculation
I tried to make the supercell as cubic as possible, thus the dimensions 1x3x2.
It is a slightly distorted near-cubic parallelepiped.
I should point that the experiments were done by implanting 111In in the Ga2O3
samples, which decays to 111Cd.
This means that the position of the probes is given
relaxation.
Am 04.02.2015 um 18:40 schrieb Marcelo Barbosa:
I tried to make the supercell as cubic as possible, thus the dimensions 1x3x2.
It is a slightly distorted near-cubic parallelepiped.
I should point that the experiments were done by implanting 111In in the Ga2O3
samples, which decays to 111Cd
samant saurabhsama...@gmail.com
wrote:
Dear Tran Sir,
I have read the method. I am finding it much difficult to comprehend
specially how and why to modify the input files after creating the
supercell. Plz explain if possible.
Thanking you,
Yours sincerely
Saurabh Samant
Ph.D. candidate
Dear WIEN2k users,Hi,I have optimized the atomic positions for the supercell
with 54 atoms following the procedure in the UG as
follows:==
generate struct fileinit_lapwedit case.inm put MSR1a
run_lapw -fc 1 -min===
After
you please give me any suggestions to
figure out the occupation number of a specific atom in the supercell?
Wenhao
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST
You can enlarge the cell with "supercell" and then you will have more atoms of
the same kind so you can replace half for the other atom.
The problem is that it will be replaced in an ordered way
De: wien-boun...@zeus.theochem.tuwien.ac.at
You can enlarge the cell with "supercell" and then you will have more atoms o
De: wien-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de wasim raja Mondal
<wasimr.mon...@gmail.com>
Enviado: domingo,
Dear Users
Suppose I got a perfect convergence (for bulk) with some k-mesh say
30*30*30 and computed optical properties with k-mesh 90*90*90.
Again I got a perfect convergence (for supercell 1*1*6) with k-mesh say
20*20*10 (rather than 30*30*6, just for time saving and luckily convergence
Dear Prof. Blaha Lyudmila Dobysheva
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=from:%22Lyudmila+Dobysheva%22
I I have changed manually the struct file (supercell of KTiOPO4) according
to your guidance, But I got Error in DSTART again:
Error in DSTART
'ROTDEF
Dear Prof.Blaha
* I am running wien version 13 on a machine of type 8 cores with
operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler
ifort and math libraries cc.
* The purpose of my calculations is to get quantity structure and
optic.
* I am running supercell
> Dear WIEN2k experts
>
>
>
> What's the difference between ordered and disordered alloys?
>
> Is it necessary to construct the supercell for disordered alloys?If yes,
> what's the reason?
>
> Best Regards
>
>
>
>
--
Professor Laurence Marks
Department o
Hi dear Belaha
I carried out anything that you and your coworkers said but I didnt reach
to any conclusion aboat my problem, I work with wien2k version 13.1. Is
maybe this problem from this version of wien2k? I used number 2 for line
switch, the problem of my band structure is that in line
0 1
rimani
<m.nariman...@gmail.com>
Enviado: sábado, 21 de noviembre de 2015 10:53 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] band structure
Hi dear all
I want to calculate the electronic properties of
Np0.03Sc0.97PdBi compound by GGA+SO, so I made a supercell 2x2x2 and
substitu
ier plotting but the band structure is the same as before and defult of
wien.
Note, my supercell has 96 atoms and calculations are carried out by wien2k
version13.
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/l
hange the first character corresponding to different atoms and
>> second corresponding to the s, p, d and f orbitals and change the size of
>> heavier plotting but the band structure is the same as before and defult of
>> wien.
>> Note, my supercell has 9
com>:
> Hi yes, I change the first character corresponding to different atoms and
> second corresponding to the s, p, d and f orbitals and change the size of
> heavier plotting but the band structure is the same as before and defult of
> wien.
> Note, my supercell has 96 a
Am I understand correctly that you expect the K point (0 0 0.5) to transform
into (-0.375 0 0.375) after unfolding?
What is the size of the supercell?
Oleg
> On Feb 1, 2016, at 10:32, Yongbeom Cho <jj2...@naver.com> wrote:
>
> Dear all,
>
> I want to unfold the band
Hi dear all,
I have a problem about my case in GGA+U calculations. My case is
Np0.03Sc0.97PdBi and I made a supercell for this case.These calculations is
in presence of spin-orbit interaction. I had an Error in lapwdm in first
sycle of my calculations. I referenced to this link in mailinglist
Dear Wien2k users
I have created a Fe nano-crystal from a supercell method 3x3x3 with 10
Angstrom Vacuum along x y and z-axis. The calculation of DOS shows an
energy band gap in both the spin channel, a figure of totals DOS has been
attached. The results of total magnetic moment (Bohr Magnetron
Dear Sir,
I have computed the phonon spectrum of example of NaCl and SrTiO3
successfully now when i started the new calculation. in that calculation i
construct the case.struct file and after initialization i make a supercell
(2 2 2) and create a displacement then it change change the space group
Hi all users
I have question related iwtj Phonon 6.15 in wien2k. To calculated phonon
properties of materials ı am using Phonon 6.15 sofware program and this
program requested .hff file which is created by Wien2k or other program.
after obtanin supercell (*.d45) file from phonon 6.15 we are using
Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I
have problem with initialization after constructing supercell. I am trying
to increase the unit cell up to 6 unit in z direction and I got these on
my terminal for x nn:
specify nn-bondlength factor: (usually=2
he problem is a low RKmax but I have done the
calculations from RKmax=6 to 10 and the warning persists.
Also, if I do a 1x1x1 P supercell (160 atoms) this warning disappears.
Should I increase the RKmax until I no longer get the warning or is there
an alternative?
Best regards,
10:25 AM, mohamed mahdi wrote:
i m trying to performe a calculation for ErCo4.5Si0.5 , after making a
supercell and accepting the structer from wien2k : when running int
again I got this error
the .struct
ERROR: negative position in rstruc. Please report
/physics/pdf/wien2k/Exercises.pdf
But when I try to run "x supercell" with the struct file of CYZ type
structure, the program terminated with the error below.
Fatal Error occured:
Unknown lattice type: CYZ
Program terminated.
Does this mean this program does not support CYZ type
Dear Wien 2k users,
I am working on full Heusler alloys. To compare optimized energy in
nonmagnetic, ferromagnetic and antiferromagnetic states, I constructed
supercell of 2x2x2. As there is no doping or vacuum creation, I just named
the position of atoms as atom1, atom2 etc(explained in user
. Then using WIEN2K (crystal
structure--> supercell--> defect introduced), EFG is calculated.
Exper. Calculated : 1.69 x 10^21 V/m2 whereas wien2k calculation: -1.66 x 10^21
V/m2 (crude value still have to do lapw2 -efg) on probe atom. Wien2k
calculation shows negative value. is the
Dear Wien2k users,
Kindly find attached herewith the
supercell (1*2*1) struct file for my simulation. The NFT_Vol_1.struct is
before considering nn initialization and NFT_Vol_1_2.struct is after
copying the case.struct_nn as suggested by the software. If I
Hi,
A paramagnetic phase consists of randomly oriented magnetic moments.
This is more difficult to simulate than FM, AFM and NM since in
principle this requires the use of a supercell. See for instance this:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.195139
F. Tran
On Saturday
ain Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
On 1/21/2020 8:41 AM, Wien2k User wrote:
Dear wien2k users,
I want to calculate born effective charge tensors (martix) using
supercell method but in the
Thank you very much for your report and fix.
I'll include it in the next wien2k version.
Bet regards
Peter Blaha
Am 03.04.2020 um 11:04 schrieb Jindrich Kolorenc:
Dear developers,
I observed (silent) crashes of wien2wannier for a large system
(a supercell with an adatom on a surface). Looks
Dear developers,
I observed (silent) crashes of wien2wannier for a large system
(a supercell with an adatom on a surface). Looks like it is due to
a hardcoded and unchecked assumption there there are at most 1000 bands.
I attach a patch proposal that uses an allocatable array.
Best regards
..from a Fe ..
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Sun, Jun 7, 2020, 17:44 Laurence Marks wrote:
> To get it to converge, you need to have a sensible model
at 1:33 AM Peeyush Kumar Kamlesh <
peeyush.physik@gmail.com> wrote:
> Dear Wien2k users,
> Greetings!
> I am working on XYZ half-Heusler compounds with space group no.-216. When
> I do initialization of a struct file of a supercell. then output of x
> sgroup shows some
calculated using the lattice
parameters before the volume optimization (values I have mentioned earlier)
is 20805.429 Bohr^3. The scf file (before the volume optimization) shows
the lattice parameters (LATT) and volume (infact this volume is the volume
before inducing the mixing into the 2*2*2 supercell
Dear users and experts,
I have done all the optimizations for 2*2*2 supercells in the case of 1)
ABxC(1-x)X3 and 2) ABxD(1-x)X3. The sgroup program suggests the space group
to be 2-P-1 for both the cases. The lattice parameters and angles for the
case 1) and 2) are (a, b, c different; α = 119.701
Dear Prof. Tran,
I have found the discrepancy in bandstructure plot (batchband.png) when it
is plotted in batch mode. There is a sharp peak along X to S, which seems
to overlap with the previous levels. But I could see there is no overlap
(which I expect) after analyzing and plotting
Dear Wien2k users!
I’m investigating a 54 tungsten atoms supercell , with 1 helium
atom and 1 hydrogen atom (primitive cell) at different interstitial
sites. It takes ~ 46 hr per calculation cycle, and half of it (~23
hr) in parallel mode. The Wien2k version 23.2 was installed on Ubuntu
Gavin Abo and Lawrence Marks,
Thanks for your answers, but I still get the same problem
I make the supercell, add an impurity (Ti) calculate Rmt
then I try two possibilities
a) I run "sgroup" and get the new struct file
b) I run "nn" get the new file and then "sgr
to POSCAR (VASP) format. This
POSCAR file I have used in phonopy to generate primitive cell of my structure.
Now I am not able to find any way to convert back this primitive POSCAR file in
wien2k format to generate supercell of my structure. Now I have the following
querries:
(a) Can I generate
to POSCAR (VASP) format. This
POSCAR file I have used in phonopy to generate primitive cell of my structure.
Now I am not able to find any way to convert back this primitive POSCAR file in
wien2k format to generate supercell of my structure. Now I have the following
querries:
(a) Can I generate
properties. I have created a supercell 2x2x2 and deleted 3 Oxygen
atoms from the struct file. Presently when I run the simulation, overall there
are 216 atoms.
I have some general queries and it would be great if you can kindly provide me
your feedback.
1. I have 64 CPU (32 x 2) and more
nload page .and in the
(new !) usersguide as well as in the "update" site of wien2k.
Updating is strongly recommended since the new init_lapw has some
automatic precision settings and you won't run your supercell with 1000
k-points .
Volume optimization for high vacancy concentration
Dear all,
When i follow the latest guide to make a supercell for MgO, an error came out.
i mark the first Mg as Mg1.And then i face an error when i do x nn.
Fortran runtime error: Bad value during integer read
Error termination. Backtrace:
#0 0xb3c5d623960 in ???
#1 0xb3c5d6244d9 in ???
#2
02.05.2024 16:21, 夏宇阳 wrote:
When i follow the latest guide to make a supercell for MgO, an error came out.
i mark the first Mg as Mg1.And then i face an error when i do x nn.
Fortran runtime error: Bad value during integer read
...
How can i fix it?
You do not give details:
you pressed x nn
Sergio Yanuen Rodriguez wrote:
Dear Wien2k users
I am trying to do phonon calculations for NaCl because this system is
already studied and after this apply this method to something more
complicated, I generate the case.d45 with PHONON for a 2X2X2 supercell,
then I transfer this file to Wien 2k
Dear Julia,
As all DFT code Wien2k can only work on a clearly defined atomic
structure in the 3D space. As a consequence, each crystallographic sites
are fully occupied.
When a partial occupancy is observed experimentally, one solution
consists to create a supercell (which will be lower
a supercell of 72 atoms to my calculations of semiconductors (GaN), in
this case I use a few k's points (1 and 2) and in my case.in2c I use ROOT.
So, to an LDA+U calculation (U in Ga) is necessary to change for TETRA in
case.in2c?
Best regards
solutions, if we make a supercell
in PHONON and try to minimize the internal coordinates and then check
the ENE, is the procedure correct.
Possibly we can check for various configurations of A0.6B0.4 in
Phonon, and try to minimize in Wien2k.
I would like to know if this is the correct
in the Plane-Wave code. Of
course, the results of tests are not physical, because no supercell
was used and no geometric relaxation was performed (however, it is not
needed for Mg), but if one tries to do all the supercell and
relaxation stuff and tries to calculate the defect formation energy,
the result
Dear Wien2K users,
I am trying to relax GaAs surface with pair of nitrogen impurities.
For that I construct the supercell with 96 atoms ( Spacegroup: 6_Pm. No
inversion symmetry).
In total I have 12 layers with 8 atoms in each.
First (bottom) layer consists of hydrogen atoms (for passivation
Dear Prof.Blaha,
I beg your pardon.
PHONON 4.30 does accept A1 and A2. I myself created a 2x1x1 supercell with
different non-equivalent atoms. But the analyse_phonon_lapw does not
generate the case.dat file showing A1 nor A2 but only A.
I guess we only have to change the H-F file
Dear professor Blaha and Wien2k users,
Thanks to the Wien2k Workshop, now that I can do some proper calculation but
since i am new to Wien2k and I would like to have some guidance in my current
calculation.
I am doing a supercell (3x3x1) calculation (for publishing quality) to a
layered
Dear all,
I encountered this error just after running scf for a 2*2*1 supercell (once
lapw0 is run)
LAPW0 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image? PC??? Routine??? Line???
Source
libpthread.so.0??? 0039A4D0C790
developers and users of Wien2k,
during the workshop I have learned how to create a slab using the
supercell tool and structeditor tool written in octave. With supercell
everything works fine, but I need structeditor because the atoms grow
in [111] direction. The steps were quite clear and it worked
learned how to create a slab using the
supercell tool and structeditor tool written in octave. With supercell
everything works fine, but I need structeditor because the atomsgrow
in [111] direction. The steps were quite clear and it worked. On my
system, however it fails, and so far I need help
options to create of single atom.
option 1:
for Au nanowire
a=b=c=4.08 angstrom
alpha=beta=gamma=90
structure =fcc
after creating structure file for Au atom, i went to supercell option as:
unit cell in x-dir: 1
unit cell in y-dir: 1
unit cell in z-dir: 1
Add vacuum to x-dir :0
Add vacuum
,
To make a correct model for a research takes 80 % of time. This is why
nobody is able to answer you. Only general words:
1. Make a calculation of bulk ZnO, check that all properties that you
are interested in are correctly obtained.
2. Make command x supercell and obtain a larger cell. Repeat
users,
(Many thanks for your help for my previous questions!)
I was trying to do a supercell calculation (60 atoms) within 28x28x28
(Angstrom^3), half of which is vacuum. Here are some of the questions that
I have. (To be sure, I have searched all the previous 110 emails on this
topic
dearOleg
I mention the points that I think can be benefit to solve my problem:
1. The origin cell has these lattice constant: a=b=2.53 and c=15.0 Angstrom.
2. 4×4×2 refer to the dimensions of supercell while the k-mesh is 24 k-points
in irreducible Brillouin zone (9×9×2).
3. I run lapw1
I thought your material has a gap, and the question was only direct or
indirect .. ??
Of course, a supercell MUST not change the optical property. The
momentum matrix elements should take care that there is no transition
from Gamma - backfolded-X point.
Am 12.07.2013 22:25, schrieb
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
Dear WIEN2k users,
With the aim of calculating the ELNES spectrum of graphite, I am running SCF
calculations with a core-hole inside a 3x3x1 supercell. I adopt the
excited-atom approach for the core-hole, i.e. I remove one electron from the 1s
orbital of the first atom in the list
Oh, I was wrong!You are right! For the z-direction, it is not accepltable for
increasing the dimension. A 3*3*1 supercell is reasonable.
Yes, core charge in a sphere. But, with RMT=1.9, core charge leaks out! (in
WIEN2k-12). Why?
Thank you so much Dr. Blaha
I attempt to a presice calculation
, 08 de noviembre de 2014 01:49 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
hi
how can I sure, force in my supercell is 0 and it is relax?
thanks
--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz
.
I am trying to calculate cohesive energy. As it is mentioned in FAQ, we must
create FCC supercell and also use identical RKmax and RMT. Now i have two
question?
1- Can i choose Cubic (P) supercell instead of FCC. In other words, is there
any reason for that choosing?
2- what is the good or best
Dear Fedor,There is a very nice utility in WIEN2k, i.e., structeditor as
provided by Robert Laskowski, which can be used not only for making supercell,
but also for surface, and many other helpful relevant things. For more
information, you would look for structeditor in the usersguide,
http
:* Re: [Wien] Segmentation fault in Supercell Calculation
N.B., unless you are a code developer -C -g are a terrible idea.
Remove them, they may easily lead to the code crashing. Replace them by
just -O1
On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei wl...@my.fsu.edu wrote:
Dear Professor
...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks
l-ma...@northwestern.edu
Sent: Tuesday, July 28, 2015 15:36
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation
N.B., unless you are a code developer -C -g are a terrible idea
-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks
<l-ma...@northwestern.edu>
Sent: Tuesday, July 28, 2015 15:36
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation N.B., unless
you are a code developer "-C -g" a
There are approximations done in doping, for example;
NaCl with 25% doping of K
Take the normal NaCl cell then you make a supercell with "supercell" and make a
cell of 1x1x1 and save it as "P", in this new cell you will have 4 Na atoms and
4 Cl atoms
P LATTICE,NON
ted the phonon spectrum of example of NaCl and SrTiO3
successfully now when i started the new calculation. in that
calculation i construct the case.struct file and after initialization
i make a supercell (2 2 2) and create a displacement then it change
change the space group. initially my sp
Dear Sir,
I have computed the phonon spectrum of example of NaCl and SrTiO3
successfully now when i started the new calculation. in that calculation i
construct the case.struct file and after initialization i make a supercell
(2 2 2) and create a displacement then it change change the space group
edu> wrote:
This message is eligible for Automatic Cleanup! (gs...@crimson.ua.edu) Add
cleanup rule | More info
I could be wrong, but as far as I know, there is currently no output file or
program in WIEN2k to recover the vacuum thickness created by "x supercell" or
the st
There are two solutions to the problem:
i) Do the original heusler compound in the supercell. (Change the
substituted atom back to the original, but label it with a number (Al1
or Si1), so that the symmetry remain low.
ii) Use fold2back, see unsupported software goodies at our home page
se of z-component of EF wrt to distance.
>
> Am i missing something?,
> Calculation parameters are :Supercell (3x2x2) STO with doped Hf atom, PBE,
> KGEN:200, rkmax: 7.0,
>
> thanks,
> A. Kumar
>
> On Fri, Dec 14, 2018 at 11:02 PM Ashwani Kumar
> wrote:
>
>> H
2. So i am not having confidence over my
> > wien2k calculation because :
> > 1. i am getting assymetry parameter =0
>
> So, Vxx=Vyy. This really can be due to an artificial choice of supercell.
>
> I am not familiar with TDPAC experiments. What is its experimental error
>
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 <
> stefaan.cot
atomic positions is absolutely necessary to have a
meaningful value for Vzz and eta in a supercell.
Stefaan
From: Wien
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
On Behalf Of Ramsewak Kashyap
Sent: Monday, March 18, 2019 12:23 PM
To: A Mailing list for WIEN2k users
paths in
the first Brillouin zone. Let’s consider the simple case of graphene
supercell with size 2x2x1. In this case the first Brillouin zone
represents a hexagon with three points of high symmetry: G(0;0;1/2) (in
the centre), K(1/3;1/3/;1/2) (at vertices) и M(1/2;0;1/2) (in the middle
e what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
On Sat, Feb 29, 2020, 06:14 姜若诗 <mailto:ruoshiji...@sjtu.edu.cn>> wrote:
Dear experts,
I got stuck on th
are using a primitive cell with 56 inequivalent atoms for the
inverse spinel structure which is generated by using 1x1x1 supercell
with target lattice primitive from Fd3m symmetry..
We are doping an element E by continuous substitution of B in ABCO4.
Now, AECO4 is an *normal spinel *material
tive cell with 56 inequivalent atoms for the
> > inverse spinel structure which is generated by using 1x1x1 supercell
> > with target lattice primitive from Fd3m symmetry..
> > We are doping an element E by continuous substitution of B in ABCO4.
> > Now, AECO4 is an *normal spi
The results will of course depend on the way you arranged the 2
impurities in the 2x2x2 cell.
Did you arrange them in the same way as they would be arranged in a
doubled 1x2x2 supercell ??? (use supercell 2x1x1 starting from 1x2x2 and
compare the resulting arrangement of your impurities
!!Dq0X2DkFhyF93HkjWTBQKhk!E1BPMM5nGbLjp_Hw3w6U2w-Zx8zX8JLhmBjhDUgKYyc7v3bUGWQvyR--2K2bCMW-cwCDNg$>
> ,
> where the 4x4 supercell is the best choice for comparison with experiments.
>
> What could be done to make such 4x4 supercell feasible with Wien2k ? This
> is slightly more than 300 atoms, no
, check with eg. "top" how much memory is used/free
in the lapw1 step.
Am 2/3/21 um 11:03 AM schrieb Murat Aycibin:
have been trying to run SCF of ZnO with Mg. I have built ZnO supercell
and replace one Zn with Mg. after that, i have done initial calculation.
everything is fine and no err
have built ZnO supercell
and replace one Zn with Mg. after that, i have done initial calculation.
everything is fine and no error. when i go for SCF i am getting below
error . I checked several times my inputs, everything looks like
fine, without supercell is working perfectly. And sometime with
ice) 3 non equiv. atoms
> (Chemical form: AgInS2), space group 122_I-42d, and 8 number of symmetry
> operations.
> I do 2x2x2, P lattice type supercell and I have 48 non equiv. (16 Ag, 16
> In, 16 S) atoms. I want chemical form like AgAl(0.5)In(0.5)S2. I am
> replacing 8 In atoms with
gt;
>> I was calculating the volume optimization in parallel (with 8 cores) of
>> an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC
>> (Processor: dual socket 18 core per socket intel skylake processor, RAM: 96
>> GB ECC DDR4 2133 MHz RAM in balanced co
There is the following, but maybe it will not help since it is just a
list of links to previous posts already given in the mailing list.
At [1], it advises to use "at least one iteration".
In your post at [2] if I have interpreted it correctly, you have a 3D
structure (cubic spinel
be smaller.
Also, what is needed is a k-point density, so the number of k-points is
less for a supercell.
I suggest that you copy your case.struct file to a new directory then do
init_lapw in that directory. 23.2 will pick appropriate values for you, and
you can then copy them over.
Beyond that, get
> tri-layers) converged well.
>
> I am using TEMP 0.002 (first I tried with TETRA, but restated with TEMP
> after some iterations). It is a spin-polarized calculation with SOC.
> Inversion is present. Experimental lattice constant, slab made with "x
> supercell", no relax
it into WIEN2k. Then run the
symmetry programs nn, sgroup and symmetry.
Alternatively, convert the cif into a struct file and use the wien2k
tools (x supercell) and the structeditor to remove atoms.
In any case, it is your responsibility to create a "reasonable" model.
You cannot exp
of supercells, but I
don't know what to do with the vacuum.
One could try to give him a supercell in z direction without vacuum and
still use the eigenvectors from the supercell+vacuum calculation, but it
may give complete nonsense.
Best regards
Peter Blaha
Am 23.02.2024 um 17:02 schrieb pluto via
a supercell in z direction without vacuum
and still use the eigenvectors from the supercell+vacuum calculation,
but it may give complete nonsense.
Best regards
Peter Blaha
Am 23.02.2024 um 17:02 schrieb pluto via Wien:
Dear All,
Everyone who has done a slab calculation knows that it contains some
else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
On Wed, Mar 27, 2024, 21:22 Natalia Andreeva wrote:
> Dear Win2k users,
>
> I am trying to calculate a sufficiently large 2x3x15 supercell based on
> a tetragonal barium titanate (BaTiO3) cell. In
(7 instead of 5) of RKMAX. May be the reason is given in
the first warning about the overlapping spheres. Below I will try to justify
my suggestion.
I am trying to relax the GaAs slab containing two substitutional nitrogen
atoms in surface ?layer. I constructed the supercell containing 72
non
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