Hi Zhanglei, I tried to work with the rho2xsf code, but I prefered the denchar ones because it is possible to set up more variables. However, when I was looking for XSF informations I found this page:
http://www.xcrysden.org/doc/XSF.html#__toc__13 <http://www.xcrysden.org/doc/XSF.html#__toc__13>Here is the structure of the XSF grid, which is constructed using the Fortran format, i.e., to access the grid you must to do: C-syntax: for (k=0; k<nz; k++) for (j=0; j<ny; j++) for (i=0; i<nx; i++) printf("%f",value[i][j][k]); FORTRAN syntax: write(*,*) $ (((value(ix,iy,iz),ix=1,nx),iy=1,ny),iz=1,nz) I hope this can help you. Good work, Weslley. On Fri, Sep 10, 2010 at 10:40 PM, zhanglei <[email protected]> wrote: > Hi Weslley, > > > > Thank you very much for your advice! > > > > After reading the manual of Denchar, I found that this code is similar with > rho2xsf. I can also define my own XYZ grid and finally obtain a file, named > .XSF, with the following format. > > However, what exactly is the density value for the position, e.g. (2, 0, > 0)? > > > > # systemLabel.XSF > > ATOMS > > 26 4.88240022 -0.08352631 0.00006140 > > 26 6.15692301 2.91460609 0.00000436 > > … > > 26 1.84258624 3.60793081 -1.42032133 > > 26 4.99807464 4.87996835 -1.57094524 > > 26 6.09310871 7.32127741 -1.45258353 > > 26 7.95044995 3.67018655 -1.42977940 > > 26 3.70962202 7.27176411 -1.47336896 > > 2 3.66994589 3.47611895 0.00087005 > > 2 4.41715376 2.02051489 -0.00081967 > > BEGIN_BLOCK_DATAGRID_3D > > DATA_from:FeHesub.DRHO > > BEGIN_DATAGRID_3D_DRHO:spin_1 > > 106 112 90 > > # > my definition for grids > > 1.8000000E+00 -1.0000000E-01 > -2.0000000E+00 # for > origin > > 8.0000000E+00 0.0000000E+00 0.0000000E+00 > # for origin > > 0.0000000E+00 8.0000000E+00 0.0000000E+00 > > 0.0000000E+00 0.0000000E+00 6.0000000E+00 > > -1.38841E-03 -1.31591E-03 -1.27415E-03 -1.25845E-03 -1.24830E-03 > -1.22782E-03 # charge for PIN_UP > > -1.20458E-03 -1.17644E-03 -1.13945E-03 -1.10145E-03 -1.07345E-03 > -1.06778E-03 > > -1.08766E-03 -1.13587E-03 -1.21489E-03 -1.31853E-03 -1.43500E-03 > -1.56127E-03 > > -1.69482E-03 -1.83016E-03 -1.95622E-03 -2.06447E-03 -2.14878E-03 > -2.20475E-03 > > -2.22827E-03 -2.20652E-03 -2.12539E-03 -1.98227E-03 -1.75469E-03 > -1.42163E-03 > > -9.67779E-04 -3.72732E-04 3.94846E-04 1.36330E-03 2.51582E-03 > 3.83300E-03 > > 5.24905E-03 6.65572E-03 7.90497E-03 8.81380E-03 9.23699E-03 > 9.10112E-03 > > 8.42834E-03 7.33264E-03 5.97637E-03 4.52817E-03 3.13710E-03 > 1.88167E-03 > > 8.06114E-04 -7.24776E-05 -7.47507E-04 -1.26632E-03 -1.65272E-03 > -1.93084E-03 > > -2.11756E-03 -2.22112E-03 -2.26403E-03 -2.24870E-03 -2.19120E-03 > -2.10496E-03 > > -1.99538E-03 -1.86868E-03 -1.73307E-03 -1.59869E-03 -1.47700E-03 > -1.37597E-03 > > -1.28993E-03 -1.23082E-03 -1.18704E-03 -1.15517E-03 -1.11946E-03 > -1.08978E-03 > > -1.05914E-03 -1.01949E-03 -9.65953E-04 -8.96622E-04 -8.17461E-04 > -7.38097E-04 > > -6.44861E-04 -5.87127E-04 -5.82667E-04 -6.33176E-04 -7.40719E-04 > -9.09593E-04 > > -1.12436E-03 -1.36253E-03 -1.59740E-03 -1.80011E-03 -1.92620E-03 > -1.91662E-03 > > -1.75328E-03 -1.39584E-03 -7.76065E-04 1.99780E-04 1.66756E-03 > 3.85481E-03 > > 7.11264E-03 1.19011E-02 1.87853E-02 2.83026E-02 4.07044E-02 > 5.55967E-02 > > 7.16452E-02 8.65794E-02 9.76430E-02 1.02481E-01 -1.96892E-03 > -1.87333E-03 > > -1.78008E-03 -1.67960E-03 -1.54126E-03 -1.36418E-03 -1.16541E-03 > -9.50314E-04 > > -7.29789E-04 -5.20021E-04 -3.41712E-04 -2.16724E-04 -1.56353E-04 > -1.67128E-04 > > -2.55162E-04 -4.11668E-04 -6.22298E-04 -8.62564E-04 -1.10974E-03 > -1.35241E-03 > > -1.57851E-03 -1.77418E-03 -1.92991E-03 -2.04025E-03 -2.10153E-03 > -2.10917E-03 > > -2.04315E-03 -1.89085E-03 -1.63939E-03 -1.26519E-03 -7.54049E-04 > -7.42874E-05 > > 8.07627E-04 1.92640E-03 3.26230E-03 4.79884E-03 6.47601E-03 > 8.16225E-03 > > 9.66424E-03 1.07630E-02 1.12784E-02 1.11169E-02 1.03061E-02 > 8.98425E-03 > > 7.35444E-03 5.62942E-03 3.98765E-03 2.52960E-03 1.29317E-03 > 2.80759E-04 > > -4.96747E-04 -1.08476E-03 -1.51833E-03 -1.82481E-03 -2.02718E-03 > -2.13098E-03 > > -2.15088E-03 -2.09996E-03 -1.99896E-03 -1.85410E-03 -1.67151E-03 > -1.45910E-03 > > -1.23033E-03 -1.00228E-03 -7.92862E-04 -6.09925E-04 -4.71887E-04 > -3.99387E-04 > > -3.75643E-04 -4.00874E-04 -4.54887E-04 -5.46884E-04 -6.59238E-04 > -7.76363E-04 > > -8.86315E-04 -9.82501E-04 -1.06423E-03 -1.13222E-03 -1.16198E-03 > -1.19549E-03 > > -1.24500E-03 -1.31885E-03 -1.41988E-03 -1.55406E-03 -1.71279E-03 > -1.88134E-03 > > -2.04065E-03 -2.16515E-03 -2.21541E-03 -2.15413E-03 -1.94014E-03 > -1.52900E-03 > > -8.52978E-04 1.87195E-04 1.73808E-03 4.05135E-03 7.49216E-03 > 1.25596E-02 > > 1.98610E-02 2.99696E-02 4.31454E-02 5.89619E-02 7.60048E-02 > 9.18782E-02 > > 1.03677E-01 1.08877E-01 -2.36784E-03 -2.23082E-03 -2.06479E-03 > -1.86106E-03 > > -1.59334E-03 -1.25825E-03 -8.65193E-04 -4.40041E-04 -3.49091E-06 > 4.15233E-04 > > 7.80971E-04 1.05700E-03 1.21791E-03 1.24918E-03 1.14240E-03 > 9.11142E-04 > > 5.79221E-04 1.75583E-04 -2.42317E-04 -6.45235E-04 -1.01625E-03 > -1.33831E-03 > > -1.59828E-03 -1.78929E-03 -1.90850E-03 -1.95382E-03 -1.91890E-03 > -1.77110E-03 > > … > > > > > > Thank you very much! > > > > Best wishes! > > Yours sincerely, > > Leila > > > > *发件人:* [email protected] [mailto:[email protected]] *代表 *Weslley > Souza Patrocinio > *发送时间:* 2010年9月10日 19:53 > *收件人:* [email protected] > *主题:* Re: [SIESTA-L] How to read charge density at a given position? > > > > Hi, Leila. > > > > You can use the Denchar (one of the Siesta utils) to generate the charge > density distribution. In the input file of you will define the region in the > space that you want to calculate the charge density and the number of > discretization points, so you can build your own XYZ grid and choose the > points that are important. > > > > Good luck! > > Yours, > > > > Weslley. > > > > -- > Weslley Souza Patrocinio > > Pesquisador > Departamento de Nanotecnologia > Centro de Pesquisas Avançadas Wernher von Braun > > e-mail: [email protected] > skype: weslley.vonbraun > -- Weslley Souza Patrocinio Pesquisador Departamento de Nanotecnologia Centro de Pesquisas Avançadas Wernher von Braun e-mail: [email protected] skype: weslley.vonbraun
