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

[Jonas Björk]

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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