[ase-users] Vasp Calculator sets ADDGRID='.TRUE.' when specified False
Eric Hermes
ehermes at chem.wisc.edu
Thu Dec 14 22:34:58 CET 2017
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)
Could you please share a minimal example script that exhibits this
problem along with ASE-generated VASP input files (POSCAR, KPOINTS,
INCAR) and the VASP-generated OUTCAR file? If I understand correctly,
this should be causing VASP to exit with an error, as the TS-SCS is
incompatible with ADDGRID in VASP.
Eric
>
> Thanks,
> -Dennis
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