[Re:03] m resolved partial DOS

Posted on : November 21, 2010 (Sun) 22:25:25

by H. Akai

When you specified as ???ls, where ?? denotes, vwn, mjw, vbh, gga91, etc., (like vwnls, mjwls, etc.), then the program runs in spin-orbit-coupling mode. In this case wkc(2) is for (1,-1), wkc(3) is (1,0), wkc(4) is (1,1), etc.. Here (*,*) means (l,m).
However, when you specify for LDA parameterization as vwn,.. etc. without "ls", the real harmonics are used instead of the spherical harmonics. In this case, for instance, wkc(2) is for Y(1,-1)-Y(1,1), wkc(3) is Y(1,0), wkc(4) is Y(1,-1)+Y(1,1), with some numerical factors.