[ase-users] Is the VASP PSTRESS keyword missing in ASE?

[Morten Nagel]

Hi Martin,

the Vasp ASE calculator only supports the most common/not all INCAR
keywords.  To circumvent this limitation you would have to manipulate
the calculator object directly.  In it all parameters are stored in
different python dictionaries depending on their type.  I attach a
simple functions, which works for simple keywords like PSTRESS or
NCORE. 

Be warned that by using it you are abolishing the input validation of
ASE! Vasp will fail due to some typing error or other small mistake.

BR
 - Morten



On Mon, 2014-05-05 at 16:08 -0400, Martin Rahm wrote:
> Dear ASE users, 
> 
> 
> I want to use ASE to setup VASP calculations under pressure.
> Unfortunately it would seem like 
> the VASP PSTRESS keyword necessary is not recognized by ase. This is
> quite surprising. Have I done something wrong, or is there any way
> around this? 
> 
> 
> My input includes 
> 
> 
> calc=Vasp(prec = 'Accurate',
>           xc = 'PBE',
>           encut = 600,
>           ediff = 1E-4,
>           ibrion = 2,
>           isif = 3,
>           nsw = 100,
>           ismear=1,
>           sigma=0.2,
>           potim=0.1,
>           lwave=False,
>           lcharg=False,
>           ediffg=0.0001,
>           pstress=500,
>           kpts = (10,10,10))
> 
> 
> 
> 
> which results in the following error: 
> 
> 
> Traceback (most recent call last):
>   File "./test.py", line 31, in <module>
>     kpts = (10,10,10))
>   File "/usr/lib/python2.6/site-packages/ase/calculators/vasp.py",
> line 297, in __init__
>     self.set(**kwargs)
>   File "/usr/lib/python2.6/site-packages/ase/calculators/vasp.py",
> line 320, in set
>     raise TypeError('Parameter not defined: ' + key)
> TypeError: Parameter not defined: pstress
> 
> 
> Thankful for any help. 
> 
> 
> 
> Regards, 
> Martin 
> 
> 
> 
> 
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