[Wien] Restoring SCF

[Gerardo Felix Martinez]

Hello Dear Wien users¡¡¡¡

As i said, i scaled the kmesh for my case and i've choosen a number (900). I
did this with Rkmax=7. Now, i want to scale the Rkmax to 8 and 9. It was
told me that i only have to change rkmax in the top of the case.in1 and
start the SCF again. I changed the rkmax value in the case.in1c file, and
execute the "Prepare input files" command in w2web, and start the SCF again,
starting from the converged cycle.. Now, my very first iteration is still
running, but in the  lapw1.error file, appears the following message: Error
in LAPW1.

I've saved all my calculations in its individual folders (Case100, Case200,
.....). Should i restore my case with the correct kmesh and then scale the
rkmax value? or should i change the rkmax value, and then execute kgen
again?

How is done the correct procedure of scaling RKMAX?

Thanks¡¡¡

On 12/31/06, Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be> wrote:
>
>
> > I've been changing the kmesh (100, 300, ... ) in my case, and i have
> been
> > saving every SCF calculation in its own directory. Now i want to
> calculate
> > DOS and band structure for some of this calculations. Should i only
> restore
> > the calculation and run DOS for example? or i have to calculate SCF
> again? i
> > found in this mail list that i must run one iteration of the scf again.
> Is
> > this correct?
>
> Yes. Restore one case (probably the most accurate one, with densest
> k-mesh), run one iteration (to re-create the necessary temporary
> files) and produce the DOS.
>
> Stefaan
>
>
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