[ase-users] Re: ASE for post processing ...

[dulak at fysik.dtu.dk]

Hi,

i think it would be nice to have some kind of general way
of accessing the results of already done calculations
also for siesta and abinit. Can we think of something like this,
including possibility of restarting?
This would make ase really a good tool,
if we decide about something general,
from my part I will take care (when I'm back from holidays)
about the abinit interface.
Anybody is invited to contribute with ideas.

Best regards,

Marcin

> Hi Chaitanya,
>
> I have made a small script which returns the forces from an already done
> vasp calculation. This is done in an indirect way and I agree that the
> post processing should also be directly accessed in the interface. I
> will do some work implementing it.
>
> I attach the script (read_force.py) and the newest version of the
> interface (vasp6.py, just put in the ase/calculators directory) which
> you'll need to run the script. Please let me know if you have any
> problems running it.
>
> Best regards,
> Jonas
>
>
> On Tue, 2008-09-16 at 13:16 +0200, Chaitanya Krishna wrote:
>> Hi Jonas,
>>
>> Please find the CONTCAR attached.
>>
>> It will be of much greater if we can also have the post processing
>> features for VASP.
>>
>> Regards,
>> Chaitanya.
>>
>
>> On Tue, Sep 16, 2008 at 1:13 PM, Jonas Björk <j.bjork at liverpool.ac.uk>
>> wrote:
>> > Hi Chaitanya,
>> >
>> > This is possible and shouldn't be to complicated to do. However as the
>> > interface looks now there's no direct way to do it. This will however
>> be
>> > implemented at some point.
>> >
>> > So at the moment you'll need to use some indirect way of doing it.
>> Could
>> > you attach the CONTCAR/POSCAR corresponding to the OUTCAR file, and
>> I'll
>> > put a simple script taking out the forces for the atoms?
>> >
>> > Cheers,
>> > Jonas
>> >
>> >
>> > On Tue, 2008-09-16 at 11:45 +0200, Chaitanya Krishna wrote:
>> >> Hi Jonas,
>> >>
>> >> Just need a clarification on a few things about the ASE module for
>> VASP.
>> >>
>> >> Suppose I want to use the vasp module from ase purely for post
>> >> processing and not to actually steer the calculation. That is what I
>> >> would like to do would be something like,
>> >>
>> >> - Read OUTCAR and define the system
>> >> - Get some properties that I need
>> >> - Do some further processing on what I get from OUTCAR.
>> >>
>> >> instead of the examples that we have for ASE like,
>> >>
>> >> - Define system
>> >> - Run calculation
>> >> - Get properties.
>> >>
>> >> If the above is possible can you send me a sample script, say just
>> get
>> >> the forces on the atoms from OUTCAR. I am attaching an OUTCAR that I
>> >> am using right now. Say, I want all the forces on the atoms. Can you
>> >> send me a sample script that can do this.
>> >>
>> >> Regards,
>> >> Chaitanya.
>> >
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