Re: [Wien] Type II AFM MnO

Thank you Elias and Dr. Tran for the prompt replies and the help! Regards, Manish On Thu, 5 Nov 2015, t...@theochem.tuwien.ac.at wrote: Hi, This is MnO.struct which corresponds to AFM II. In xcrysden you can increase the number of units shown on the screen with Shift-n. Xcrysden can also wr

Re: [Wien] Type II AFM MnO

Just a comment; The structure that you put as MnO is the usual rock salt structure, where the Mn form a FCC structure, you can arrange an antiferromagnetic structure by alternating Mg up and Mg dn in the 111 direction, which is what you put in the structure. But the FCC structure with antiferrom

Re: [Wien] Type II AFM MnO

Why is AFM type II of an fcc system geometrically frustrated ? I guess you have something else in mind, because the type II AFM is clearly defined, isn't it. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you hav

Re: [Wien] Type II AFM MnO

No, what I say is if you have an antiferromagnetic coupling there is no way to arrange an FCC crystal. A simpler system with geometric frustration is a 2D triangular lattice; if you have a triangle you can put atom 1 up, atom 2 dn but what about atom 3?, well, you can arrange all pointing toward

Re: [Wien] Type II AFM MnO

Have you changed Mn2 by Fe? so you would see different color for Mn1 and Mn2, is this what you are asking? De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Manish Jain Enviado: miércoles, 4 de noviembre de 2015 11:33 p. m. Para: A Mailing list

Re: [Wien] Type II AFM MnO

Thanks for the suggestion. No I did not change the atom to Fe. As you point out, AFM II shows AFM ordering along FCC (111) planes. However, it is hard to see what the ordering in each structure is because the lattice vectors are not cubic. A simple way to see the ordering is to take the two s

[Wien] SOC

Hi Please can someone gives me the steps of calculations with spin-orbit ? Thanks in advance ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archi

Re: [Wien] SOC

The first step is to check the User Guide :) There is also a simple case on YouTube (https://www.youtube.com/watch?v=UMJtmZPaJ7E) Oleg > On Nov 5, 2015, at 12:41, ben amara imen wrote: > > Hi > > Please can someone gives me the steps of calculations with spin-orbit ? > Thanks in advance ___

[Wien] Heusler alloy in presence of external magnetic field

Dear wien2k users, We were trying to simulate the properties of a Heusler alloy in presence of external magnetic field. Consequently, we have edited the input file case.inorb as shown below: 3 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRA

Re: [Wien] Heusler alloy in presence of external magnetic field

We were trying to simulate the properties of a Heusler alloy in presence of external magnetic field. Consequently, we have edited the input file case.inorb as shown below: 3 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1

Re: [Wien] Heusler alloy in presence of external magnetic field

userguide page 113 ?? 0.1. Bext in T ?? dot after 1 ?? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." =