[gpaw-users] start a calculation using results from different software

[Alex Eftimiades]

Although I would not have used the word "re-use" I suppose I would say 2.

I would like to calculate wavefunctions, electron density, etc using DFTB,
save the results, and then start a gpaw calculation with those results as
its "initial guess."

Alex

On Fri, Nov 18, 2011 at 11:15 AM, Nichols A. Romero
<naromero at alcf.anl.gov>wrote:

> Alex,
>
> Do you mean:
> 1. How to re-use the calculator object between a DFTB or GPAW?
> 2. How to re-use a DFTB calculation to start/continue a GPAW calculation?
>
> Nichols A. Romero, Ph.D.
> Argonne Leadership Computing Facility
> Argonne National Laboratory
> Building 240 Room 2-127
> 9700 South Cass Avenue
> Argonne, IL 60490
> (630) 252-3441
>
>
> ----- Original Message -----
> From: "Alex Eftimiades" <alexeftimiades at gmail.com>
> To: "gpaw-users" <gpaw-users at listserv.fysik.dtu.dk>
> Sent: Thursday, November 17, 2011 5:45:15 PM
> Subject: [gpaw-users] start a calculation using results from different
>  software
>
>
> I have been looking into hotbit, an ase compatible DFTB software, and I
> was wondering if there might be a way to start a calculation with hotbit
> and hand over the results to gpaw. I would like to be able to do something
> along the lines of:
>
>
> gpaw_calculator=GPAW{...}
> hotbit_calculator=Hotbit{...}
> atoms=....
> atoms.set_calculator(hotbit_calculator)
> atoms.get_potential_energy()
> gpaw_calculator.set_density_matrix(hotbit_calculator.get_density_matrix())
> gpaw_calculator.set_grid_spacing(hotbit.get_grid_spacing())
> ......
> atoms.set_calculator(gpaw_calculator)
> atoms.get_potential_energy()
>
>
> This is of course neither the correct syntax for gpaw nor hotbit, but I
> think it conveys the idea.
>
>
> What information would gpaw need to pickup where a calculator like hotbit
> left off? How might I set those parameters with gpaw?
>
>
> For more on what information hotbit can do see
> https://svn.cc.jyu.fi/srv/svn/hotbit/trunk/hotbit/aseinterface.py
>
>
>
>
> I am assuming this cannot possibly be as simple as resetting the
> calculator after hotbit (I was under the impression ase mainly stores the
> locations of atoms and the dimensions of the unit cell--not the results of
> calculations.) I would not be surprised to find that there is no easy way
> to do this and that it is probably worth the effort. However, I thought it
> would be worth asking the question since it would be a very useful
> procedure.
>
>
> Thanks,
> Alex
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