[ase-users] special setups in ase/Vasp (Janne Blomqvist)

[John Kitchin]

hmm... That does not seem to work. the code runs with
setups={'Pd':'_new'}, but Pd_new is not used to create the POTCAR.

It looks like what happens is the try statement fails around line 330,
since m is a string, so nothing is added to special_setups. if I
uncomment the line print 'setup ' + m + ' is a groups setup', I get

"setup Pd is a groups setup"

when I run the code. What does that mean?

What does int(m) mean in line 332 if m is 'Pd' in this case?

Here is the short script I am testing:
!/usr/bin/env python
from ase import Atoms, Atom
from ase.calculators.vasp import Vasp

import os, sys
import torque

a=3.92
b = a / 2.
bulk = Atoms([Atom('Pd', (0.0, 0.0, 0.0))],
             cell=[(0,b,b),
                   (b,0,b),
                   (b,b,0)])

calc = Vasp(encut=300,
            xc='PBE',
            kpts=(4, 4, 4),
            setups={'Pd':'_new'})

bulk.set_calculator(calc)

calc.initialize(bulk)
calc.write_potcar()

Thanks,

John

On Mon, Apr 2, 2012 at 6:00 AM,
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>   1. Re: special setups in ase/Vasp (Janne Blomqvist)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Mon, 2 Apr 2012 09:58:00 +0300
> From: Janne Blomqvist <Janne.Blomqvist at aalto.fi>
> Subject: Re: [ase-users] special setups in ase/Vasp
> To: <ase-users at listserv.fysik.dtu.dk>
> Message-ID: <4F794DF8.7010108 at aalto.fi>
> Content-Type: text/plain; charset="UTF-8"; format=flowed
>
> On 2012-03-31 16:25, John Kitchin wrote:
>> Is this the right way to specify a special setup in Vasp with ase?
>>
>> a=3.92
>> b = a / 2.
>> bulk = Atoms([Atom('Pd', (0.0, 0.0, 0.0))],
>>               cell=[(0,b,b),
>>                     (b,0,b),
>>                     (b,b,0)])
>>
>> calc = Vasp(encut=300,
>>              xc='PBE',
>>              kpts=(4, 4, 4),
>>              setups={0:'Pd_new'})
>>
>> bulk.set_calculator(calc)
>
> No, you should have something like
>
>
>
>
> --
> Janne Blomqvist
>
>
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