[Wien] NMR calculation in Spin-polarized cases

Fri Nov 22 05:54:11 CET 2013

Hi,

this is actually very easy. You have to setup spin polarized calculation for your system, even if it is no polarized, converge scf. Then introduce external field vie lda/gga+U, you need case.inorb, and case.indm, in case.inorb (mode 3) you can define field, in Tesla (I think), use large number like 100, also set l to 0, such that you do not polarize orbitals. After converging, here you have to be careful and make it is really converged, grep for :HFF, which is hyperfine field induced by the external field you have put in case.inorb

regards

Robert

On 22 November 2013 PM 12:32:10 Nakamoto, Mitsunori wrote:

Dear Dany and all developers/users,

Thank you for the information. The first paper is especially helpful to me.

Does anyone know if there is a patch or something which can calculate Fermi contact shifts easily?

I strongly hope that the Fermi contact calculation would be implemented in the next version of WIEN2k.

Best,

Mitsunori Nakamoto

From: Carlier Dany [mailto:carlier at icmcb-bordeaux.cnrs.fr]
Sent: Wednesday, November 13, 2013 10:22 PM
To: A Mailing list for WIEN2k users
Cc: Nakamoto, Mitsunori
Subject: Re: [Wien] NMR calculation in Spin-polarized cases

Dear Mitsunori Nakamoto,
I beleive that the NMR module implemented in wein2k concerns only the calculation of the chemical shift and not the Fermi contact shift. Is is therefore normal to find a value close to the one of LiCl, since the chemical shift range for Li in diamagnetic compounds is really narrow. In order to compute the Fermi contact shift, in a spin polarized calculation, you should use the HFF (hyperfine field) value linked to the electronic spin density at the nucleus and also the experimental magnetic susceptibility in order to compute the Fermi contact shift at the temperature of the NMR experiment.
You can see also refs :

NMR study of the LiMnPO4.OH and MPO4.H2O (M = Mn, V) homeotypic phases and DFT calculations

       A. Castets, D. Carlier, Y. Zhang, F. Boucher, N. Marx, R. Gautier, E. Le Fur, L. Le Pollès, L. Croguennec, and M. Ménétrier

       Solid State NMR, special issue: Solid State NMR of Materials for Energy Storage and Conversion, 2012, 42, 42–50.

Multinuclear NMR and DFT calculations on the LiFePO4.OH and FePO4.H2O homeotypic phases

A. Castets, D. Carlier, Y. Zhang, F. Boucher, N. Marx, L. Croguennec, M. Ménétrier

J. Phys. Chem. C, 2011, 115, 16234-16241.

Regards
Dany Carlier

On 13/11/2013 11:20, Nakamoto, Mitsunori wrote:

Dear WIEN2k users and developers,

I'm Mitsunori, an engineer in Sony. I'm interested in calculating NMR contact shifts by using the NMR module recently implemented in WIEN2k (v13). I have a question about NMR calculations in spin-polarized cases.

First, the calculations on a paper (Phys Rev B 85, 245117) were tested, and the results were confirmed to be reproduced. Then I moved on shift calculations in more complicated materials, for example, Li6CoO4 as shown in a paper (Phys Chem C 116 27393, it seems they don't use the NMR module in WIEN2k). I expected to obtain similar values also by the NMR module, but it failed. The obtained ppm value for Li in Li6CoO4 is almost same as that in LiCl (reference material), which means the shift is nearly 0.

My SCF calculation is the spin-polarized one and the result shows that the electronic state is as expected (S=6 per unit cell by -up setup). DOS is same as the one in the paper above. I wonder if my calculation procedure for NMR shifts is correct or not. My procedure is as follows:

 x_nmr_lapw -mode in1 -nodes ** -up -p -scratch /scr/**up/

 x_nmr_lapw -up -p

This procedure is repeated for -dn in another directory by using the same SCF result. I mean,

 x_nmr_lapw -mode in1 -nodes ** -dn -p -scratch /scr/**dn/

 x_nmr_lapw -dn -p

Then I summed up ppm values from these calculations. Is this a right way or not? Is there any important parameters as for this type of calculation?

Any advice would be appreciated. Thank you in advance.

Mitsunori Nakamoto

Mitsunori.Nakamoto at jp.sony.com<mailto:Mitsunori.Nakamoto at jp.sony.com>

Sony Corporation

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