Dear Prof. Postnikov, I have found the swith *MullikenInSCF, thank you all the same*.
Best, On Mon, Jul 26, 2010 at 9:43 PM, Bin Shao <[email protected]> wrote: > Dear Prof. Postnikov, > > I set WriteMullikenPop 1 and I can check the Mulliken charges following the > instruction in your lecture after the calculation finished. I found the > magnetic moment raise from the 3d electrons in the Fe atom as expect. > > But I still don't know how to check the Mulliken charges when the job is > running and further judge the convergence of the calculation, since I can > not find anything about the Mulliken charges in the output file in the > process. > > Thank you in advance! > > Best regards, > > > On Mon, Jul 26, 2010 at 4:23 PM, Bin Shao <[email protected]> wrote: > >> Dear Prof. Postnikov, >> >> Thank you for your suggestion and the excellent lecture is what I need >> now, thank you very much! >> >> Best regards, >> >> >> On Mon, Jul 26, 2010 at 3:35 PM, <[email protected]> wrote: >> >>> >>> > >>> >>it is normal that as you increase your system to include many >>> >> >equivalent (or almost) atoms >>> > >>> > I do not understand why many equivalent atoms will affect the >>> convergence. >>> >>> Hi, >>> >>> I explained it already: >>> >> because of electrons flopping between nearly degenerate states. >>> In other words, the states just under the Fermi energy can be >>> occupied in different way, and the electrons are just shifted around, >>> without reaching the convergence. >>> >>> >>To get an idea, look at the results (Mulliken charges; DOS) >>> >> >underway, after some number of iterations. >>> > >>> > Could you give me some ditails about checking the results of Mulliken >>> > charges or DOS after some number of iterations? >>> >>> You print out Mulliken charges, there is a switch for it. >>> You look at them and think whether they are as you expect >>> (i.e., the atoms which ought to be magnetic are magnetic, >>> and in a right way). >>> Check if you find anything useful in the following lecture: >>> >>> http://www.home.uni-osnabrueck.de/apostnik/Lectures/APostnikov-Magnets.pdf >>> >>> > Usually, I just check the following information of the scf. >>> >>> >--------------------------------------------------------------------------- >>> > siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef_up >>> > Ef_dn(eV) >>> > ...... >>> > siesta: 799 -32180.0924 -32180.0919 -32180.0919 0.0011 -3.0670 >>> > -3.0670 >>> > siesta: 800 -32180.0924 -32180.0919 -32180.0919 0.0011 -3.0670 >>> > -3.0670 >>> ... >>> > siesta: 826 -32180.0929 -32180.0925 -32180.0925 0.0010 -3.0669 >>> > -3.0669 >>> > siesta: 827 -32180.0931 -32180.0927 -32180.0927 0.0010 -3.0668 >>> > -3.0668 >>> > ...... >>> >>> This is good but does not tell you anything but that your calculation >>> is not quite converged. >>> In fact it doesn't look like a divergence, and the Fermi level(s) are >>> not a priori unreasonable. So, before doing anything else, try >>> to make sense out of your calculation (position of bands, magnetic >>> moments, etc.) >>> >>> >>> ---------------------------------------------------------------------------- >>> > >>> > I'd like to increase the DM.MixingWeight to 0.3 to accelerate the >>> > calculation. Is it correct? >>> >>> If it smoothly converges to a right solution, that's fine. >>> But I'd rather suggest, with system as large as yours, to be >>> more prudent. 0.3 is a huge mixing weight. >>> >>> > Since you said I need a small mixing >>> > parameter, >>> > how to understand the mixing parameter? I read some notes about >>> > DM.MxingWeight, but there is still something puzzled me. >>> > >>> > alpha has to be small (0.1-0.3) for insulator and semiconductors, >>> > tipically much smaller for metals. >>> >>> Yes; what is the problem? In metals you need a good sampling of states >>> near the Fermi level; imagine you have a narrow band which shifts >>> across the E_f; then you'd like to damp the resulting fluctuations. >>> In semiconductors the situation is (usually) less critical because >>> bands are either occupied or empty. >>> >>> > BTW, whether my setting of the antiferromagnetism is correct. >>> >>> I don't know the structure, sorry. Apart from this - yes; >>> some Fe atoms marked "+" and others "-", as it should be. >>> >>> Best regards >>> >>> Andrei Postnikov >>> >>> >> >> >> -- >> Bin Shao >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: [email protected] >> > > > > -- > Bin Shao, Ph.D. Candidate > > College of Information Technical Science, Nankai University > 94 Weijin Rd. Nankai Dist. Tianjin 300071, China > Email: [email protected] > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: [email protected]
