[Pw_forum] flow-chart in PWSCF

[Ngoc Linh Nguyen]

S. K. S. wrote:
>
>   Now just to be fully sure, I would like to ask, does  PWSCF follow
> the attached flow-chart (Please see the attached file) where
> density-convergence is being checked????
>   
I think after step of "mixing charge density" where to create a new 
density, a density convergence will be checked.
And a  faster Harris-Foulkes estimation will also be calculated, which 
based on new density and previous density, to justify the convergence 
belong to energy.

> On the other hand, in the earlier link:
>  http://cms.mpi.univie.ac.at/vasp/vasp/node199.html
> energy-convergence had been checked.
>   
In general, the scf processes are similar, but in QE a density 
convergence check is applied to accelerate convergence in scf 
caculation, i.e. see in PRB 38,  12807 (1988).
 
Linh
>  
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