Hi Guntram,
In general, the results of an optimization will differ from experiment.
This is especially true with vdW-DF, which has been shown to give binding
distances that are too large in general. That being said, I agree that the
difference between your computed result and experiment seems exc
The revised PBE that should (perhaps) be used with vdW-DF is for exchange
only. The vdW-DF functional is strictly a correlation functional. So what
you really want is SLA (local exchange piece) PW (local correlation piece)
RPB (semi-local exchange piece) and VDW (non-local correlation piece). If
Hello,
I am trying to do a finite electric field calculation (lelfield = .true.) in
PWscf 4.1.1. My system is hexagonal ice Ih. Does anyone know if there are
any issues with running electric field calculations in hexagonal systems?
My numbers don't seem to be coming out right and I have noticed
