Re: [Wien] Querry in a resultant structure

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

Re: [Wien] Querry in a resultant structure

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

Re: [Wien] Querry in a resultant structure

> 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

Re: [Wien] Querry in a resultant structure

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

Re: [Wien] Querry in a resultant structure

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 ___ Wien mailing

Re: [Wien] Querry in a resultant structure

e 2017 08:18 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] Querry in a resultant structure Sorry for the missed word "correct" According to your example , you mean that the AFM structure may be correct Best regards ___

Re: [Wien] Querry in a resultant structure

Sorry for the missed word "correct" According to your example , you mean that the AFM structure may be correct Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] Querry in a resultant structure

. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] Querry in a resultant structure 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

Re: [Wien] Querry in a resultant structure

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

Re: [Wien] Querry in a resultant structure

<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Abderrahmane Reggad <jazai...@gmail.com> 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

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 structure with orthorhombic lattice parameters ? Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Querry in a resultant structure

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

Re: [Wien] Querry in a resultant structure

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

Re: [Wien] Querry in a resultant structure

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

Re: [Wien] Querry in a resultant structure

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

Re: [Wien] Querry in a resultant structure

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

[Wien] Querry in a resultant structure

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