Dear Salvador- I turned on the spin-polarized. I find the Qup-Qdown is not zero. siesta: Total spin polarization (Qup-Qdown) = 4.856526. I am using GGA PBE generated from http://www.tddft.org/programs/octopus/pseudo.php Lodger radii 3. I also tried the GGA psf converted from ABINIT which I download from SIESTA website the Qup-Qdown is about 4.939. Can you let me know how can I fix this? Thanks. Best Regards ------- Zhen (Alex) Huang Ph.D. Student Nanoscale Transport Research Group Laboratory for Computational Methods in Emerging Technologies Cooling Technologies Research Center School of Mechanical Engineering Purdue University Tel: 765 237 9733
On Mon, Mar 1, 2010 at 10:14 AM, Barraza-lopez, Salvador < [email protected]> wrote: > Hi all, > > > > I've been following this post and want to mention something else that has > not come out yet. Ti has in the valence two d and two s electrons. > d-electrons are responsible for magnetic behavior. So, I'd like to ask: Have > you taken your Ti pseudo (is it LDA, GGA pseudo?) and ran a > spin-polarized(!) bulk calculation on the HCP phase (two atoms in unit cell) > ? Don't worry about the basis now, just use the standard one. > > > > If you've done this, is your total spin up minus spin down is equal to > zero? > > Titanium should be non-magnetic. If you get a large spin polarization > here, there is no point in keep going further. > > If you are sure your bulk Ti run is non-magnetic, please disregard my > post. > > > > Best regards, > > -Salvador. > > > ----- Original Message ----- > From: "Zhen Huang" <[email protected]> > To: "SiestaMailingList" <[email protected]> > Sent: Monday, March 1, 2010 8:19:00 AM GMT -05:00 US/Canada Eastern > Subject: [SIESTA-L] Fwd: Titanium Phonon Calculation Re: Titanium > calculation help posted earlier > > Dear Friends- > > I had trouble of reply my old post. This is a following question about > Titanium. After I increased the kgrid_cutoff to 25 Ang. The results do > become better. However, when I am running 3*3*3 supercell calculation the > dispersion curve becomes like attached. I am running a 5×5*5 case (on 4 > processors) now however, the calculation becomes really slow. I wonder what > is the best way to run it faster. Again my input files are attached. Please > give me some advice. Further, shall I comment kgrid_cutoff in vibrational > properties calculation? I tried it but it gives me totally wrong results. I > wonder if I can speed up the calculation by doing anything. I deeply > appreciate your help. > > Best Regards > ------- > Zhen (Alex) Huang > Ph.D. Student > Nanoscale Transport Research Group > Laboratory for Computational Methods in Emerging Technologies > Cooling Technologies Research Center > School of Mechanical Engineering > Purdue University > Tel: 765 237 9733 > > > > -- > Salvador Barraza-Lopez > Postdoctoral Fellow > School of Physics > The Georgia Institute of Technology > > Office N205 > 837 State Street Atlanta, Georgia 30332-0430 U.S.A > Tel: (404) 894-0892 Fax: (404) 894-9958 >
