[Wien] spin charge density

[Peter Blaha]

Please read the usersguide !

With this in5 file you get a difference density, i.e. crystal - free atoms
(because of DIFF, and that's probably NOT what you want ?)

and you subtract spin-dn from spin-up (because of SUB).

Now I'm NOT telling you here, how to ADD spin-up + dn ! It's in the UG.

>     Dear,
> 
>         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
>     DIFF SUB
>     ATU VAL NODEBUG
>     NONORTHO
> 
>       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.
> 
>       
> 
>      
> 
>      
> 
> 
> 
>     ------------------------------------------------------------------------
>     LOGO 	把爱心注入牛奶，共同凝聚这份力量
>     <http://popme.163.com/link/003515_0929_938.html>
>     快来参加蒙牛免费赠奶爱心行动
>     <http://popme.163.com/link/003515_0929_938.html>
> 
>     ------------------------------------------------------------------------
> 
>     _______________________________________________
>     Wien mailing list
>     Wien at zeus.theochem.tuwien.ac.at
>     http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------