Dear research experts and VASP users
We are doing magnetic calculations for 2D antiferromagnetic calculations. Please explain How to do DMI Calculation in VASP by chirality dependent energy difference approach or four state energy mapping method? List all the tags needed in INCAR for DMI Calculation? Is it necessary to construct spin spirals for DMI Calculations? If it is possible, please share the INCAR File for DMI Calculation. I have created an INCAR file for DMI calculations and it is given below: Please check this INCAR file ic correct or not . If not give suggestions to correct it.
INCAR
SYSTEM = FeCuTe2
#start parameter for this run
ISTART=0
ICHARG=2
EDIFF =1E-07
ENCUT =520
ISMEAR=-5
SIGMA=0.2
PREC=Accurate
ISYM = -1
LNONCOLLNEAR = .TRUE.
EDIFFG = -0.3E-03
ISPIN=2
MAGMOM=0 3 0 3 0 0 0 -3 0 -3 0 0 36*0
LSORBIT = .TRUE.
SAXIS=0 0 1
I_CONSTRAINED_M=1
M_CONSTR=0 1 0 1 0 0 0 -1 0 -1 0 0 36*0
LAMBDA = 1
LORBIT= 11
Mixer
AMIX = 0.2
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
GGA+U
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 2 -1
LDAUU = 3.00 3.00 0.00
LDAUJ = 0.00 0.00 0.00
LMAXMIX = 4
LDAUPRINT = 2
Dzyaloshinskii–Moriya interaction in 2D antiferromagnetic materials
Moderators: Global Moderator, Moderator
-
rrpalanichamy
- Newbie
- Posts: 11
- Joined: Wed Feb 01, 2012 9:29 pm
- License Nr.: 5-614
- Location: Madurai,Tamilnadu,India
-
henrique_miranda
- Global Moderator
- Posts: 506
- Joined: Mon Nov 04, 2019 12:41 pm
- Contact:
Re: DM interaction in 2D antiferromagnetic materials
By DMI I assume you mean Dzyaloshinskii–Moriya interaction.
We will consider adding a tutorial and documentation pages about this in the future.
I am not an expert on this field, so I am not sure if I can help you.
Perhaps some other user can.
Or maybe you can find some paper that uses VASP to compute DMI and explains well the details.
If you explain more concretely what is the Dzyaloshinskii–Moriya interaction and what are the physical observables that can be used to determine it, then perhaps I can help you a little bit more.
We will consider adding a tutorial and documentation pages about this in the future.
I am not an expert on this field, so I am not sure if I can help you.
Perhaps some other user can.
Or maybe you can find some paper that uses VASP to compute DMI and explains well the details.
If you explain more concretely what is the Dzyaloshinskii–Moriya interaction and what are the physical observables that can be used to determine it, then perhaps I can help you a little bit more.
-
rrpalanichamy
- Newbie
- Posts: 11
- Joined: Wed Feb 01, 2012 9:29 pm
- License Nr.: 5-614
- Location: Madurai,Tamilnadu,India
-
rrpalanichamy
- Newbie
- Posts: 11
- Joined: Wed Feb 01, 2012 9:29 pm
- License Nr.: 5-614
- Location: Madurai,Tamilnadu,India
Dzyaloshinskii–Moriya interaction
Dear VASP users and research experts
How the VASP is used for Dzyaloshinskii–Moriya interaction. How the INCAR is created for clockwise and anticlockwise spin configuration? How to do spin canting and the symmetry breaking for Dzyaloshinskii–Moriya interaction.
How the VASP is used for Dzyaloshinskii–Moriya interaction. How the INCAR is created for clockwise and anticlockwise spin configuration? How to do spin canting and the symmetry breaking for Dzyaloshinskii–Moriya interaction.
-
pedro_melo
- Global Moderator
- Posts: 140
- Joined: Thu Nov 03, 2022 1:03 pm
Re: Dzyaloshinskii–Moriya interaction in 2D antiferromagnetic materials
Dear rrpalanichamy,
I have merged both topics about the "Dzyaloshinskii–Moriya interaction" as it seemed that the new one is just a continuation of this thread.
Regarding the Dzyaloshinskii–Moriya interaction, since VASP employs DFT, all spin-spin interactions will be contained inside the exchange-correlation term of whichever functional you select during your runs, provided that spin-orbit coupling is activated and that you run the non-collinear version of VASP. However, these are not individual terms nor split into different terms, so there is no way to extract a priori a specific contribution to the Hamiltonian. I would suggest two possible routes:
1) find a property which depends on the DMI parameters and see if these can be extracted;
2) see if you can build a model Hamiltonian (e.g. using a Wannierization procedure) and how to extract the components you need. I believe this is often done in tight-binding methods.
Note that it is very likely that you will lose information on spin if you try to minimize the spread of the Wannier functions, so I would suggest that you avoid doing this and stick to the initial guess.
Kind regards,
Pedro
I have merged both topics about the "Dzyaloshinskii–Moriya interaction" as it seemed that the new one is just a continuation of this thread.
Regarding the Dzyaloshinskii–Moriya interaction, since VASP employs DFT, all spin-spin interactions will be contained inside the exchange-correlation term of whichever functional you select during your runs, provided that spin-orbit coupling is activated and that you run the non-collinear version of VASP. However, these are not individual terms nor split into different terms, so there is no way to extract a priori a specific contribution to the Hamiltonian. I would suggest two possible routes:
1) find a property which depends on the DMI parameters and see if these can be extracted;
2) see if you can build a model Hamiltonian (e.g. using a Wannierization procedure) and how to extract the components you need. I believe this is often done in tight-binding methods.
Note that it is very likely that you will lose information on spin if you try to minimize the spread of the Wannier functions, so I would suggest that you avoid doing this and stick to the initial guess.
Kind regards,
Pedro