[Octopus-users] Periodic Boundary Conditions.

[Alberto Castro]

Hi,

On Fri, 17 Apr 2009, Jose R. Valverde wrote:


> I confess my ignorance, but wouldn't it still be possible/sensible
> to add PBC to Octopus?

It is possible to do calculations with PBC in octopus. Check the
variable "PeriodicDimensions".

>
> My problem is of a different nature: I am trying to analyze a highly
> exotermic process, e.g.
>
>> ********************* Time-Dependent Simulation **********************
>>   Iter           Time        Energy     Elapsed Time
>> **********************************************************************
>>
>>       1       0.005000   -837.507274        23.940
>>       2       0.010000 527159.908675       116.150
>>       3       0.015000**************        14.748
>>       4       0.020000           NaN        18.270

I don't know what is this process in particular, but it seems to me
that the change in energy is due to a time step that is too large. I
would try to figure out the correct time step before thinking on the
rest of the problems.

Cheers, Alberto.