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

Dennis Trujillo dennis.trujillo at uconn.edu
Thu Dec 14 17:16:31 CET 2017


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)

Thanks, 
-Dennis 
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