Author Topic: K-poit selection  (Read 5740 times)

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Offline Daniele Stradi

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Re: K-poit selection
« Reply #15 on: October 3, 2016, 09:29 »
I repeated the calculations using 30 and 40 k-points in the Z direction for non-spin polarized system. I have taken exactly the same geometry (it is not the same in the two python scripts you provided), and all the parameters have been kept the same apart from the k-points sampling.

I have attached the input and bandstructure/dos of the two systems. Notice that the dos and bandstructure are calculated with the same precision in both calculations, because this is just a post-scf analysis.

As you can see, the dos and the bandstructure look exactly the same, independently on the k-point sampling used. This strongly suggest that the weird behavior you observed including spin-polarization is due to the fact that the magnetic ground state of the system is quite complex - e.g. anti-ferromagnetic coupling, which is tricky to describe in DFT.

As Petr suggested, you should run the convergence tests without spin polarization. You should especially check two things:

- You should also make sure to lower the threshold for the SCF energy tolerance to e.g. 10-6 Ha or lower.
- You should converge the total energy to 1 meV or lower.

These points are important because for complex magnetic systems, different magnetic solutions may actually differ in energy by just few millielectronvolts.

Good Luck.

« Last Edit: October 3, 2016, 09:31 by Daniele Stradi »

Offline Om Prakash Upadhyay

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Re: K-poit selection
« Reply #16 on: October 3, 2016, 14:43 »
Thank You very much for good compliment................

Offline Anders Blom

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Re: K-poit selection
« Reply #17 on: October 3, 2016, 17:42 »
I would also (after that) do an aggressive k-point mesh like kc=200 and compare to kc=250, just to see if the fluctuations continue. If they do (or don't) you may have something interesting to say for a scientific paper :)

Offline Om Prakash Upadhyay

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Re: K-poit selection
« Reply #18 on: October 5, 2016, 07:29 »
Thank You for Reply...........
     But, actually what does  vacuum separation layer between the image cells mean????
Either it means to increase primitive lattice constant or anything other parameter ...........????
Waiting for reply.............

Offline Petr Khomyakov

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Re: K-poit selection
« Reply #19 on: October 5, 2016, 17:13 »
The vacuum separation layer can be increased by setting the lateral lattice parameters of the nanowire supercell to a larger value. Note that you should then keep atomic coordinates in Cartesian (not fractional) coordinates to avoid a change of atomic positions in the nanowire structure.