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Paolo Giannozzi, Dept of Physics, Un
>
> Correct - you would use Fermi-Dirac for the electronic occupations, and
> include
> enough bands to make sure the the highest bands are almost empty.
>
Thanks a lot. Therefore, we can deal with the nondegenerate electrons using this
way. However, i think the convergence and the
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
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Dear Stefano,
Thank you very much for the suggestion. I'll see what I can find
regarding the vibrational Wannier functions and I will be glad to report
back if I come across some interesting options.
Regards,
Derek
Derek Stewart, Ph. D.
Scientific
Dear Davide,
I read the post before. I guess we actually have two problems: the
Fermi-contact term and dipole-dipole term. Regarding the Fermi contact
term, can you send me the code you mentioned so that I give it a try?
Also, I don't think that the core-relaxation would completely cancel
the
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Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni
(skype)
La morale est une logique de l'action comme la logique est une morale de la
pens?e - Jean Piaget
Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
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Dear PWscf/GIPAW users,
GIPAW module of QE employs (GI)PAW approach to reconstruct
wavefunctuions in the core region and then calculates different physical
observables that depend a lot on the electronic wavefuction at or close
to the nucleus (e.g. chemical shift, hyperfine coupling, ...).
Are
Dear Jones Wan
>
> HF of Si:
>
> Si 1: g_n = -1.110574 MHz
> Si 1 hfi_dipole 0.00 0.00 0.00
> Si 1 hfi_dipole 0.00 0.00 0.00
> Si 1 hfi_dipole 0.00 0.00 0.00
>
> Si 1
Dear pwscf users
Does anyone here have experience on HF calculation using gipaw?
I made extensive test on hyperfine tensor calculation using the gipaw
code, and I couldn't get reasonable result except free hydrogen atom.
For H atom, the Fermi contact term (A_s) obtained (~1480) is within
10% of
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