[Pw_forum] Cp run

[Stefano Baroni]

do a static calculation and make sure that all the relevant quantities you want to calculate (total energy and, particularly, forces) are well converged. By the way, I do not quite get what a "total energy cutoff" is (whereas it is pretty clear what the "kinetic energy cutoff" is). SB

On Aug 5, 2010, at 8:23 AM, bayo mus wrote:

> Dear User,
> In the cp run of the examples provided in QE pls i would like to know how to choose my total energy cut off and kinetic energy cut off for wavefunction
> 
> Thanks
> 
> Musari A.A
> Department Of Physics
> University Of Agriculture, Abeokuta Nigeria
> 
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
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