e1 [110] and e2 [001] represent the two vectors composing the plane on which the charge density is computed and hence plotted. The origin is here given by its default value (0 0 0). Whenever you'll need to shift the origin to a different point you shall add the "new origin" coordinates: x0(1) = XX, x0(2)=YY, x0(3)= ZZ. a.
> In the example 05, > cat > si.chdens.in << EOF > &input > nfile = 1 > filepp(1) = 'sicharge' > weight(1) = 1.0 > iflag = 2 > plot_out = 1 > output_format = 2 > fileout = 'si.rho.dat' > e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0, > e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0, > nx=56, ny=40 > > > is there anyone who can tell which direction it calculated? > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
