[Wien] Restoring SCF

[Peter Blaha]

When you want to continue with your last calculation, restore is NOT 
necessary, otherwise yes, you need to restore this case.

After restoring, you should just edit case.in1(c) (directly in "edit 
input files", not in init_lapw anymore (Usually init_lapw is done ONLY 
ONCE for a particular case).

then run an scf cycle.


Gerardo Felix Martinez schrieb:
> 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 
> <mailto: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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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