[Wien] spin charge density

Ricardo Faccio rfaccio at fq.edu.uy
Thu Oct 25 09:00:53 CEST 2007

 After plotting the spin-up and spin-dn density in xcrysden I save the individual xsf files for each polarization. Then I copy the dn block from the rho-dn.xsf file, into the rho-up.xsf one.  
 Finally you can open this "new"-xsf file, and you can go to the "tools" -> "data grid" selecting multiplicity equals to "1" for each block. This allows you to plot both blocks at once.  
 Maybe this is an inefficient way to do this, but it works for me!  

-----   Ing. Quím. Ricardo Faccio
  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       Av. Gral. Flores 2124, C.C. 1157
       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 9241860 Int. 109
             598 2 9290705
  Fax:    598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
  ----- Original Message ----- 
  From: zhchwsd at 163.com 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Thursday, October 25, 2007 2:21 AM
  Subject: [Wien] spin charge density


      I want to calculate the total charge density and spin density using spin-polizaed method.After scf,the spin-up and spin-down charge density are used with "x lapw5 up" and x lapw5 down". but how the total charge density are calculated?

     In order to calculate difference of spin up and spin down spin density, I used the in5 file as follows: 

      15000000    15000000     5000000      10000000
      15000000    15000000    15000000      10000000
       5000000     5000000     5000000      10000000
  3 2 3
  114 81

    However, I don't hnow which program , i.e., "x lapw5 up" or "x lapw5  down" should be used. 

    Another problem:

    when the data rho file is imported into orgin, how the row of the data is changed into matrix. i.e., in rho file, the matrx is 5X20000 changed to 100X100 matrix.

     Thinks you very much.




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