quantum-espresso/KCW/examples/example05.1

Description

This example show how to use pw.x and kcw.x to compute the electronic structure of FCC Silicon with and without SOC.

Different simulations are compared to test the non-collinear implementation

• collinear w/o spin (nspin = 1)
• collinear w spin (nspin = 2)
• non collinear w/o spin w/o SOC (nspin = 4, domag=F, lspinorb=F)
• non collinear w spin w/o SOC (nspin = 4, domag=T, lspinorb=F)
• non collinear w/o spin w SOC (nspin = 4, domag=F, lspinorb=T)
• non collinear w spin w SOC (nspin = 4, domag=T, lspinorb=T)

Without SOC, the non-collinear calculations w/o and w spin (domag=F, domag=T) should match with the reference collinear calculations w/o and w spin (nspin=1, nspin=2) This is checked by the script compare.gnu that compares the KI band structure for the collinear and non-collinear-without-SOC (with and without spin degrees of freedom) cases.