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

[John Kitchin]

false alarm! I think it does work like this. Thanks Janne!


John

-----------------------------------
John Kitchin
Associate Professor
Doherty Hall A207F
Department of Chemical Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
412-268-7803
http://kitchingroup.cheme.cmu.edu




On Mon, Apr 2, 2012 at 9:39 AM, John Kitchin <jkitchin at andrew.cmu.edu> wrote:
> 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,
> <ase-users-request at listserv.fysik.dtu.dk> wrote:
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>>   1. Re: special setups in ase/Vasp (Janne Blomqvist)
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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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