[Wien] spin charge density

zhchwsd@163.com zhchwsd at 163.com
Thu Oct 25 07:21:02 CEST 2007

    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?</P>
<P>   In order to calculate difference of spin up and spin down spin density, I used the in5 file as follows: </P>
<P>    15000000    15000000     5000000      10000000<BR>    15000000    15000000    15000000      10000000<BR>     5000000     5000000     5000000      10000000<BR>3 2 3<BR>114 81<BR>DIFF SUB <BR>ATU VAL NODEBUG<BR>NONORTHO</P>
<P>  However, I don't hnow which program , i.e., "x lapw5 up" or "x lapw5  down" should be used. </P>
<P>  Another problem:</P>
<P>  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.</P>
<P>   Thinks you very much.</P>
<P>  </P>
<P> </P>
<P> </P>
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