Thank you. Sorry for the late say it. I try to understand your replay first.
Yuly Kusumawati. > Dear Yuly: > > it is difficult to discuss without seeing your data. > Send me your .XSF file in case of doubt. But, in its essence > the matter is very simple. You have two blocks of data > (for spin-up and spin-down density), and you can explore them > with XCrySDen at your will. First, set the weight 1.0 for first block > and 0. for the second one. Is the result meaningful? > Then make it inversely, the weights 0. and 1.0. Is the spin-down > density meaningful? (It must be close to that for spin-up, > with some small deviations). If this is indeed the case > (none of the densities is zero everywhere, both are positive everywhere, > no crazy numbers), then the difference (weights 1.0 and -1.0) > MUST give you a reasonable spin density. You should keep in mind > that the magnitude of spin density is MUCH SMALLER than that of > charge density, so you should choose the isosurfaces correspondingly. > XCrySDen will show you the max. and min. numbers. > Sorry, I cannot much to that, without knowing what you see > and what you expect. > > Best regards > > Andrei Postnikov > > >> Dear Dr. Postnikov. >> >> Sorry I have made an mistake, What I mean that: >> When I choose subblock # 0 = 1.0 and subblock # 1 = -1.0, I got the >> result >> same as when I choose subblock # 0 = 1.0 and subblock # 1 = 1.0. >> >> The result is the plot of charge density like your picture in page 28 in >> your slide (visualization and post-processing tools for siesta). >> >> Previously, I hope that I will got the profil of spin density when I >> choose subblock # 0 = 1.0 and subblock # 1 = -1.0, as you said in the >> slide, page 26. "Choose 1.0 and 1.0 for plotting the charge density,1.0 >> and −1.0 >> for plotting the spin density". >> >> I am new in computational field. Please give me a clue. >> >> >> Thank you >> >> Best Regards >> >> Yuly Kusumawati >> >> >> >> >>>> Dear Siesta Users >>>> >>>> I have a problem when I have tried to plot spin density using >>>> XCrysden. >>>> I >>>> have followed the steps in the Dr. Postnikov slide's. And I have got >>>> the >>>> plot of charge density. >>>> When I tried to plot the spin density by change the multiply factor in >>>> subblock #1 = -0.1. What I have got is again the charge density, it is >>>> not >>>> the spin density that I want to plot. >>> >>> Dear Yuly: >>> I don't know what you expect by selecting >>>> subblock #1 = -0.1. >>> This gives you 10% of the spin-up density. >>> How about the spin-down one (subblock #2)? >>> >>> In order to get (spin-up) MINUS (spin-down), >>> take weights >>> +1.0 for subblock #1 >>> AND >>> -1.0 for subblock #2 >>> as, you say, was in the lecture. >>> >>> Best regards >>> >>> Andrei Postnikov >>> >>>> >>>> My questions are: >>>> 1. Is my step is right? Because I read on the Dr. Postnikov slide's in >>>> the >>>> page 12, that for plotting the spin density we have to choose 1.0 and >>>> -1.0 >>>> in the subblock. >>>> >>>> 2. What is the right step for plotting spin density? >>>> >>>> Thank you for your answer. >>>> >>>> >>>> Best Regards >>>> >>>> >>>> Yuly Kusumawati >>>> >>>> >>>> -- >>>> >>>> http://www.its.ac.id >>>> >>>> >>> >>> >> >> >> >> > > http://www.its.ac.id
