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

[Martin Rahm]

Hi again,

I've found another missing INCAR parameter, namely "METAGGA". I hope this
is not too much trouble to add in.

Cheers,
Martin


On Thu, May 8, 2014 at 3:31 AM, Jonas Björk <jonbj at ifm.liu.se> wrote:

> Hi Zhenhua,
>
> thanks for reporting this. I've added the support for this.
>
> Cheers,
> Jonas
>
> On May 6, 2014, at 3:33 PM, Zhenhua Zeng wrote:
>
> > HI Jonas,
> >
> > I found the parameters "KPAR" may be not supported yet (I'm using a
> slight old ase version). It would be great if you could add it.
> >
> > As you may already know, it is similar to "NPAR", but support k-point
> parallelization starting from vasp5.3.
> >
> > Thanks!
> > Zhenhua
> >
> > On 5/6/2014 6:58 AM, Jonas Björk wrote:
> >> Hi,
> >>
> >> I've added support for PSTRESS to the VASP calculator. Please report if
> other INCAR parameters are not supported.
> >>
> >> Best wishes,
> >> Jonas
> >>
> >> ------------------------------
> >> Jonas Björk, PhD
> >> The Department of Physics, Chemistry and Biology (IFM)
> >> Linköping University
> >> 581 83 Linköping, Sweden
> >>
> >> Phone: +46 13 282 561
> >> Email: jonbj at ifm.liu.se
> >> Web: http://cms.ifm.liu.se/theomod/compphys/jonbj.xml
> >> ------------------------------
> >>
> >> On May 6, 2014, at 12:46 PM, Morten Nagel wrote:
> >>
> >>> 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
> >>>>
> >>>>
> >>>>
> >>>>
> >>>> _______________________________________________
> >>>> ase-users mailing list
> >>>> ase-users at listserv.fysik.dtu.dk
> >>>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
> >>> <unsupported_vasp.py>_______________________________________________
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> >>
> >> _______________________________________________
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> >
>
>
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