On Mar 28, 2009, at 6:25 , Xun-Wang Yan wrote: > nspin=1 and nspin=2 cases is supported, there is not > noncolin=.true. case. > how to modify the bp_c_phase.f90 to include the noncolin=.true. > case for electric > polarization calculation?
I know nothing about polarization and noncolinear calculations, but basically what you need in a polarization calculation is a sequence of scalar products between electronic states at different k-points. In the case of noncolinear calculations, electronic states are spinors and are expanded into plane waves with both spin-up and spin-down components. Coefficients 1 to npw are for spin-up plane waves, coefficients npwx+1 to npwx+npw are for spin-down plane waves. Scalar products are summed over the two sets. Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
