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Antiferromagnetic Fe #117
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I would be in favour of at least checking this. 👍 I'm now running the EOS for this primitivized cell with Quantum ESPRESSO: $ more Fe_afm.xyz
2
Lattice="2.57789919 0.0 0.0 0.0 2.57789919 0.0 0.0 0.0 3.6457" Properties=species:S:1:pos:R:3:tags:I:1 pbc="T T T"
Fe 0.00000000 0.00000000 0.00000000 1
Fe 1.28894960 1.28894960 1.82285000 2 This was obtained from here, and transformed into the cell above in order to have two site tags to assign the -2 and 2 magnetic moments to. |
@sponce24 do you have a suitable reference for AFM FCC Fe? I suppose we would consider a planar AFM configuration? |
Hello, Pure Fe is BCC ferromagnetic at low temperature. The case of anti-ferromagnetism in iron is more delicate:
So to answer @mbercx it guess it would not be planar AFM but in the 111 direction. Again, if this is too complicated it is fine to use BCC and we can stress in the paper that the difference among codes is because we do an unstable materials that does not exists. |
To simulate the type-II antiferromagnetic structure we need a cell bigger than the conventional one with 4 atoms. The calculations are already quite demanding for being simple test case, therefore I would exclude this option. Regarding the paper, we express in the final version that "the BCC structure is the most thermodynamically stable configuration only in the ferromagnetic arrangement", however Sebastian and I did not feel to create a logic linking between that and the fact that the results do not show such good agreement. Do we have any concrete proof that the comparison should be worse for unstable materials? |
@yakutovicha I tried the planar AFM arrangement. It is not the most stable configuration though. I will send you the data. |
@bosonie, here are the results: CP2K is doing much better here with respect to the BCC antiferro. (the values on the x axis are wrong, but this is a minor detail) |
Hello,
Following yesterday's meeting, we tried to improve the results for Al and Fe for Abinit (these were off compared to other code).
The solution was to use PBE-PAW pseudopotential (like QE is using) rather than NC-PBE, see #113
With this we get:
As you can see all is good except Fe antiferromagnetic.
We tried a few things but cannot get it to agree with other codes. Also this case is the one with the largest spread for all codes.
I think this is due to the fact that we are doing a fake BCC antiferromagnetic Fe.
This is not the thermodynamically stable structure.
Therefore, I'm wondering if it would not be best to have a second Fe.cif with the FCC structure that we would use for the antiferromagnetic Fe ?
What do you think ?
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