[Wien] About initso

[Peter Blaha]

> Userguide says when you change RKM, kpoints etc, you should x dstart 
> again for a new scf.

NO !!! The UG does NOT say this. (If it does tell me where !).

Once you have a converged scf-density, you normally NEVER run dstart (or
init_lapw) again when changing some computational parameters.

It was stressed several times.

create structure
init_lapw
run_lapw
save_lapw
change some convergence parameters (k-mesh, RKmax,)
run_lapw

The advantage of this is that the second run_lapw with the improved
parameters will normally converge in much fewer iterations than the
first one.

One should run    x dstart   only of an scf-cycle has diverged and
stopped due to "ghostbands".

One should run   init_lapw   only if you changed sphere sizes RMT
(or at least run:  x lstart, x dstart -super, x clmextrapol)


 But when I switch on the so coupling, the sysmetry
> changed and I accepted the new structure, I have the generate new 
> kpoints(although i set the same total kpoints as before in BZ, but the 
> actually calculated kpoints in IBZ is different). Since the kpoints 
> changed, do i have to rerun x dstart before runsp -so ?
> Thanks:)
> Hui
> 
> 
> 
> 
> 
> 
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-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria