Spin-Polarise and Analysis #182
Replies: 7 comments 21 replies
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which step is not working for you?
So I would only do the magnetic ordering in DMFT. For this you must remove the spin-degeneracy in SumK and then perform a normal DMFT calculation including two different atomic sites to allow for AFM ordering. I can think about extending the Ni tutorial to the AFM state. But those calculations are quite advanced. |
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Dear Alex, 1-) step 2 and 3 I did not understand or see an example in the documentation. 3-)if i understood correctly the documentation on the use of wannier90 is not yet available for the charge-self consistent calculation with VASP. and the SOC calculation is also not yet interfaced with vasp where there is a way to do it? |
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you told me last time that it would also be important to check the convergence after the calculation: how to do it? |
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The error using you suggestion:
here is for example the script I used to plot the spectral function.
2-) Regarding the AFM calculation, I would like to summarize it so that you can confirm whether it is correct or not. I have three systems: iii-) system of two correlated atoms but coupled FerroMagnetic(FM): for this I have to do the same calculation made in I-) or ii-) is there for the last two cases a way to initialize the magnetic moment? the code will be able to differentiate the case I-) and ii-) ? Or for the case of the coupling of the two atoms the code will know that it makes an intrinsic calculation that it makes for one an FM calculation and for the other an AFM calculation? It's true that I understood the philosophy of your triqs code but you don't have any documentation where it's really explained how to manipulate and drive the output files? I could read it and do it all by myself. I followed the tutorial on the manipulation of functions and green tutorials repository on GitHub I followed also the tutorial on function manipulation and green and read the triqstools documentation well. Best regards. |
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I followed this tutorial and I don't always have the elements to answer these questions. Is there another tutorial? |
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1-) Just a simple question: when I have two molecules (two atoms correlated) 2-) Regarding the AFM calculation, I would like to summarize it so that you can confirm whether it is correct or not. iii-) system of two correlated atoms but coupled FerroMagnetic(FM): for this I have to do the same calculation made in I-) or ii-) is there for the last two cases a way to initialize the magnetic moment? the code will be able to differentiate the case I-) and ii-) ? Or for the case of the coupling of the two atoms the code will know that it makes an intrinsic calculation that it makes for one an FM calculation and for the other an AFM calculation? |
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I am confused by your questions. Is your system periodic or do you actually want to calculate a molecule? You are performing DMFT calculations, which strictly speaking are only working reasonably for a lattice problem, hence with a periodic system. Please clarify.
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Hello to all,
I finished the NiO. tutorial and also do the dmft calculation for my system to analyze the 5 orbitals(dxy,dyz,dz2,dxz,dx2y2).
1-) regarding the analysis, I can't do the representation of imaginary part of Matsubara self energies. here is attached the maxent script used. can you help me to see this quantity?
2-) I also have a system to analyze whose fundamental state is Anti-Ferromagnetic. for this type of calculation in DFT, I simply freeze the magnetic moment in the opposite direction with vasp. to make the DFT+DMFT calculation I must make a DFT calculation (spin-polarized) and then continue the DMFT calculation as I did for the case with 1 correlated atoms where there is a way to make the AFM calculation? what do you advise?
Best regards,
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