<div>Dear WIEn Users,</div> <div>I want to calculate the difference charge density in a spin </div> <div>polarized calculation. I understand that </div> <div>bonding information can be obtained from the </div> <div>difference charge density. </div> <div>My idea is to sum spin-up and spin-dn densities and </div> <div>substract the super-imposed free densities (from case.sigma). </div> <div> </div> <div>My case.in5 is the following:</div> <div> </div> <div>-1 -1 0 2 # x, y, z, divisor of origin<BR>-1 3 0 2 # x, y, z, divisor of x-end<BR>3 -1 0 2 # x, y, z,
divisor of y-end<BR>4 4 4 # number of shells<BR>100 100 # number of points in x and y dir, (ratio close to lenght ratio<BR>DIFF ADD # RHO|DIFF|OVER; ADD|SUB or blank <---------<BR>ATU VAL NODEBUG # ANG|ATU; VAL|TOT; DEBUG|NODEBUG<BR>NONORTHO # optional: ORHO|NONORTHO plotting directions</div> <div> </div> <div>I am particularly concerned with line 6 marked with the </div> <div>arrow (that is the option: DIFF
ADD). Is it correct? </div> <div>If not, what is the best way to plot the difference density </div> <div>in a spin-polarized calculation? By the way, what is the </div> <div>difference between case.sigma and case.rsigma</div> <div>Thank you </div>