[ase-users] Invoking dftb+ mpi in ase

[Jens Jørgen Mortensen]

On 05/27/2016 11:09 AM, Chang Liu via ase-users wrote:
>
> Dear Sir/Madam,
>
>
> I am new to ASE and I have some question. Is there a way of invoking 
> the parallelized DFTB+ calculator for only energy and force single 
> point calculations but using the ASE optimizers to optimize the 
> geometry, like how GPAW is used, i.e. both the dftb+ mpi calculations 
> and ase optimization are performed on multiple CPUs? Shall I modify 
> the dftb module in ASE?
>

You don't need to run ASE in parallel.  You need to figure out how to 
start DFTB+ in parallel, by setting the DFTB_COMMAND environment 
correctly.  Something like:

   export DFTP_COMMAND="mpiexec dftb+"

Jens Jørgen

>
> Best wishes,
> Chang Liu
>
>
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