[Wien] E-parameters for surfaces

[Stefaan Cottenier]

> "For surfaces, one should "correct" the E-parameters in case.in1.
> Replace all "0.3" by appropriate values (below your EF)."
> 
> Should this always be done.
> 
> In my case I have from "analysis"
> 
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.12449
> 
> 
> Do I still need to change the default 0.3 in case.in1

Yes. The default 0.3 is for your case in the unoccupied part, which is 
not ideal. Something like 0.05 would be more appropriate.

Surfaces are one of the cases where the -in1new switch are very 
helpful. Due to the vacuum, the fermi energy can be very different from 
a bulk calculation, and -in1new will automatically adjust the 
linearization energies to be consistent with the actual fermi energy.

This brings me to a question about -in1new that has struck me 
sometimes. If a saved case (with in1new) is restored, or even simply if 
an scf-cycle with in1new finished and you start it again by another 
run_lapw (with in1new), then the :DIS in the first iterations is very 
high. It takes 5-10 iterations to come back to the original low :DIS. 
This does not happen if in1new is not used. Is this normal? Has 
somebody a solution?

Stefaan