Hello again
I have repeated the calculation using the low symmetry structure and i
found a close results to those of the monoclinic one.
I have checked the wyckoof positions and the symmetry operations of the
orthorhombic and the monoclinic structures and I have found that the later
is a subgrou
Thank you Lyudmila for you comment
As a last step I need from all of you to show me how to get the AFMIII
structure from the these two links and the following non magnetic structure
of NiS-MnP (orthorhombic):
https://ibb.co/nt2nFm
https://ibb.co/mqySFm
NiS-MnP
P LATTICE,NONEQUIV.ATOMS: 2
> 29.10.2017, 1:20 +04:00 from Gavin Abo :
> The problem I see with this is that WIEN2k only allows the up and dn to
> be defined in the +z direction and -z direction (or along c axis),
> respectively.
A small comment to the exhaustive answer of Gavin: as far as I understand,
there are no depen
The spacegroup 11 struct in the post
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16619.html
is likely slightly wrong for what you want to do.
Take the AFM III picture from your link in the post
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16630.html
and
Thank you very Delamora
Now I still waiting for your answer on my question in this link about the
magnetic structure of the zinc blende structure
Re: [Wien] The magnetic structure for zinc blende non magnetic structure
Best regards
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] Querry in a resultant structure
Sorry for the missed word "correct"
According to your example , you mean that the AFM structure may be correct
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Sorry for the missed word "correct"
According to your example , you mean that the AFM structure may be correct
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-a,a a,-a
Then the structure is no longer square, it does not have 90 degrees rotations
De: Wien en nombre de Abderrahmane
Reggad
Enviado: sábado, 28 de octubre de 2017 06:22 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] Querry in a resu
Thanks Delamora for your answer and this is not what i am looking for and I
am sorry that I couldn't communicate what I want.
My problem is as follows:
1- I am considering this non magnetic structure (orthorhombic )
* the non-magnetic structure is in this link
https://ibb.co/nt2nFm
* The struc
nombre de Abderrahmane
Reggad
Enviado: viernes, 27 de octubre de 2017 04:41:28 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] Querry in a resultant structure
I see that you haven''t understood me this time
my question is as follows:
is it possible to get a monoclinic
I see that you haven''t understood me this time
my question is as follows:
is it possible to get a monoclinic structure with orthorhombic lattice
parameters ?
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In my humble opinion YOU have to decide wether your structure looks like
what you want. I only can/will expand somewhat on my previous advice to
look at case.outputnn and to compare structures in xcrysden:
Since xcrysden is difficult about arrows, do this in colors: You have 4
purple marbles i
Hello again
Here is the 3 different AFM configurations
https://ibb.co/mqySFm
Here are the 4 independent Ni atoms
https://ibb.co/nt2nFm
Now the big problem lies in if is it possible tp get a monoclinic structure
(space group #11) with orthorhombic lattice parameters as we know that the
rhomb
It is a valid procedure to generate a unit cell that supports placing
antiparallel spins on the two Ni sublattices containing Ni1 and Ni2
atoms.
I cannot tell you wether the new structure is 'true' or not.
Concerning the crystal structure you simply should check youerself with
xcrysden (or so
Thank you pieper for your answer
I am studying the magnetic order of type III with Ni1,Ni2 up and Ni3, Ni4
down according the figure included.
This is the procedure that I adopted:
-supercell 1x1x1 P to make the 4 atoms Ni indepedent a
- I make the Ni1 and Ni2 to be the atom Ni1 and the atoms
I don't know what your question is, but hope that a comment might help.
Apparently you did not change size and shape of the unit cell (using a
1*1*1 supercell), so the lattice constants and angles are the same.
However, you told sgroup that there is not one type of Ni in the unit
cell but two.
Dear wien users
I am studing the magnetic structure of type III for a orthorhombic
structure.
After doing the supercell and labelling the independent atoms for spin-up
and spin-dn atoms and using the sgroup command I got the following
structure:
The space group of a monoclinic structure and the
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