[ase-users] vasp calculator in ase

[Gaël Donval]

Le jeudi 13 mars 2014 à 18:00 +0000, Chaudhry, Anurag a écrit :
> Hello All,
> 
> At the moment ASE documentation for VASP calculator (https://wiki.fysik.dtu.dk/ase/ase/calculators/vasp.html#module-vasp) lists some keywords specific to VASP calculations.  However the list does not contain many of the incar keywords recognized by vasp.  For example, to run a hybrid functional calculation in vasp there are a bunch of incar keywords documented in the vasp manual but none of them is listed on the ASE documentation.  How to set those keywords while invoking the vasp calculator from ASE ?
> 
> I saw the vasp.py file in the <calculator> folder and it does recognize an extensive list of vasp keywords but I am not sure how to access them.
> 
> To give an example of simple case which fails.  I tried vasp_co.py testcase bundled with ase (../ase/test/vasp/) and simply added the keyword  "lreal=auto" while invoking the vasp calculator but I get an error.
> 
> > python vasp_co.py
> Traceback (most recent call last):
>   File "vasp_co.py", line 30, in <module>
>     lreal=auto,
> NameError: name 'auto' is not defined
> 
> Below is how I edited the section of vasp calculator :
> calc = Vasp(
>             xc = 'PBE',
>             prec = 'Low',
>             algo = 'Fast',
>             lreal = Auto
>             ismear= 0,
>             sigma = 1.,
>             istart = 0,
>             lwave = False,
>             lcharg = False)
> 
> Any suggestions/comment welcome.
> 
> Thank you.
> Anurag
> 
Hi,

ASE calculator for VASP uses lists internally to allow or reject a
keyword. Each list is associated with a type. For instance:

>>> import ase.calculators.vasp as vasp_calculator
>>> vasp_calculator.int_keys.append("nedos")
>>> vasp_calculator.int_keys.append("omegagrid")
>>> vasp_calculator.float_keys.append("omegamax")
>>> vasp_calc.bool_keys.append("lspectral")

>>> calc = vasp_calculator.VASP(xc="PBE", [...], lspectral = True, omegagrid = 1, omegamax = 500)

and you are set. You'll find everything there:

https://wiki.fysik.dtu.dk/ase/epydoc/ase.calculators.vasp-module.html

Regards,
Gaël

> 
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