[Pw_forum] Technique for converging Ecut and K-points?

[Ben Palmer]

Dear Nic,

I have plotted smearing against energy, using my earlier results:




May I ask how to converge forces with PWscf?  I've tried adding 
tprnfor=.TRUE., to my input file, but for scf, relax and vc-relax it's 
printing zero forces for all.

All the best,

Ben


> On 27/02/2013 18:43, Ben Palmer wrote:
>> Dear Stefano,
>>
>> I've just finished running the calculations, and I've quickly put the
>> results into excel.   K-points were 6,8,10,12,14,16,18.
>>
>> Energy v K-points:
>
> 1) I'd plot as a function of smearing, not of k-points.
>
> 2) forces rather than energies are much more interesting.
>
> 3) read chap 4 of http://theossrv1.epfl.ch/index.php?n=Main.Theses
>
> 			nic
>
>
>

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