[ase-users] Vasp Calculator sets ADDGRID='.TRUE.' when specified False

[Eric Hermes]

On Thu, 2017-12-14 at 11:16 -0500, Dennis Trujillo via ase-users wrote:
> Hello *, 
> 
> I have encountered a problem when running a relaxation utilizing Van
> der Waals corrections using the TSCS method. It seems the ADDGRID
> parameter is automatically set to True even if I specify False.
> Perhaps this is by design based on some of the other tags I’m using,
> but regardless this does not work for the type of calculation I need
> to perform. Any ideas? My calculator is specified below: 
> 
>         calc =
> Vasp(istart=0,xc='PBE',lreal='Auto',kpts=[4,4,1],nsw=900,
>                
> ismear=0,ispin=2,ivdw=20,ibrion=2,sigma=0.2,algo='fast',npar=12,
>                 addgrid='false',lvdwscs='.TRUE.',ldautype=2,ldaul=[-
> 1,2,-1],
>                
> ldauu=[0.0,2.0,0.0],ldauj=[0.0,0.0,0.0],ldauprint=2,lorbit=11)

Looking at this again, I've just seen the problem. addgrid expects a
bool in ASE, so it's trying to coerce the string 'false' to a
boolean... In Python, empty strings coerce to False, while non-empty
strings coerce to True. So, bool('false') is True. You need to set
addgrid=False, not addgrid='false'.

Eric

> 
> Thanks, 
> -Dennis 
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