[Pw_forum] compilation error

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[Pw_forum] nondegenerate electrons in DFT.

> > 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

[Pw_forum] hyperfine calculation

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

[Pw_forum] compilation error

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[Pw_forum] sorting phonon bands based on symmetry/eigenvectors

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

[Pw_forum] hyperfine calculation

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

[Pw_forum] sorting phonon bands based on symmetry/eigenvectors

_ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091209/54a4ba03/attachment.htm

[Pw_forum] GIPAW and spin-density maps

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

[Pw_forum] hyperfine calculation

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

[Pw_forum] hyperfine calculation

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