[Pw_forum] hyperfine calculation
Jones Tsz-Kai Wan
jwan at phy.cuhk.edu.hk
Wed Dec 9 09:02:52 CET 2009
Dear Gregor,
I'm just calculating HF tensor of an isolated Si atom, so I don't
think magnetic response matters. Below is summary of calculation.
QE version 4.1.1
Spin-polarization: 3 up and 1 down
Simulation cell: 10-angstrom cubic simulation cell
Ewfccut: 30 Ry
PP of Si:obtained at
http://www-int.impmc.upmc.fr/~software/gipaw/pseudopotentials.html
Besides Si atom, I also got zero dipole term for C, N, and O.
Regards,
Jones
On Wed, Dec 9, 2009 at 3:02 PM, Gregor Mali <gregor.mali at ki.si> wrote:
> Dear Jones Wan
>
>>
>> HF of Si:
>>
>> Si 1: g_n = -1.110574 MHz
>> Si 1 hfi_dipole 0.000000 0.000000 0.000000
>> Si 1 hfi_dipole 0.000000 0.000000 0.000000
>> Si 1 hfi_dipole 0.000000 0.000000 0.000000
>>
>> Si 1 hfi_dipole 0.000000 0.000000 0.000000
>>
>> Fermi contact term: bare reconstruction total
>> 0.000000 45.266354 45.266354
>> **** ZORA ****
>> 0.000000 42.470825 42.470825
>
> So far I've never obtained dipole coupling equal to zero! Are you sure
> that there are no mistakes in your spin-polarized scf calculation?
>
> (For example, the materials that I study are paramagnetic at room
> temperature, and antiferromagnetic at low temperature. However, if I
> want to obtain information on hyperfine coupling related to the
> paramagnetic state, I start with ferromagnetic arrangement of spins.
> This arrangement more accurately resembles the state of my material at
> room temperature and strong external magnetic field.
> I mention this because one reason for zero dipole term might be
> antiferromagnetic arrangement of spins. In such an arrangement
> contributions of neighbouring spins to dipole tensor could cancel one
> another.)
>
> Best regards.
>
> Gregor
>
> Gregor Mali
> National Institute of Chemistry
> Ljubljana, Slovenia
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