[Octopus-users] FFTPreparePlan ?

[Xavier Andrade]

Dear Motohiko,

The time propagation for solids is under development, there is someone 
working on that right now, the implementation seems to be complete, but we 
haven't validated yet the results and most likely it will not work in 
combination with other things (for example moving the ions).

Regards,

Xavier


On Thu, 20 Aug 2009, Motohiko Tanaka wrote:

> Dear Xavier,
>
>   You are quite right - I have done "make install"
> and copied the whole stuff in the installed directory
> (not NFS mounted) to all computation nodes. Thank you.
>
>   Then, the code runs OK in the periodic system until I get the
> following messages - Energy is NaN... (I set TDMaximumIter = 1)
> Is the code for the relevant point still under development
> as ** Warning tells me?
>
> Motohiko
>
> ******************************** Grid ********************************
> Simulation Box:
>  Type = parallelepiped
>  Octopus will run in 3 dimension(s).
>  Octopus will treat the system as periodic in 3 dimension(s).
>
>
> Input: [SICCorrection = sic_none]
> **********************************************************************
>
> Input: [FilterPotentials = filter_none]
> Input: [RelativisticCorrection = non_relativistic]
> Input: [TDGauge = length]
> Input: [AbsorbingBoundaries = not_absorbing]
> Info: Generating external potential
>
> ** Warning:
> **   Time propagation for periodic systems is under development.
> **   It might not work or produce wrong results.
>
> Input: [MoveIons = static_ions]
> Info: Initial velocities randomly distributed with T =  300.0000 K
>  <K>       =  0.0387 eV
>  3/2 k_B T =  0.0388 eV
> Input: [TDDynamics = ehrenfest]
> Input: [TDEvolutionMethod = aetrs]
> Input: [TDExponentialMethod = taylor]
> Info: Loading restart information
>
> ********************* Time-Dependent Simulation **********************
>  Iter           Time        Energy     Elapsed Time
> **********************************************************************
>
>      1       0.005000           NaN       162.883
> Info: FFT deallocated from slot    1
>