[CP2K:215] Re: no convergence blues with bulk sio2

[Teodoro Laino]

Guess he's already using the OUTER_SCF..

I think you can gain something or switching to MINIMIZER CG for OT or  
using FULL_ALL as preconditioner:

        &OT
           MINIMIZER CG
           PRECONDITIONER FULL_ALL
           ENERGY_GAP 0.001
        &END

ENERGY_GAP : it should be an underestimate of the gap (0.001 doing  
normally fine).
(http://cp2k.berlios.de/input/ 
InputReference~__ROOT__~FORCE_EVAL~DFT~SCF~OT.html#ENERGY_GAP)

In your case, since it should be liquid silicon you may want to  
change properly this value..

On 3 Aug 2007, at 16:41, tkuehne wrote:

>
> Hi Axel,
>
> I want to add that OUTER_LOOP, as once described by Joost (email
> appended), works well, in particular in conjunction with the FULL_ALL
> preconditioner.
>
> MfG,
> Thomas
>
> On Aug 3, 3:06 am, Axel <akoh... at gmail.com> wrote:
>> hi all!
>>       &OUTER_SCF
>>         EPS_SCF 1.0E-6
>>         MAX_SCF 5
>>       &END

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