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 >>> >>> >> >> > > > >
