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

[Zhenhua Zeng]

Hi,

A little bit off the topic, but it may be worth adding
line = line.replace("=", " = ")
line = line.replace("#", "# ")
below the line
line = line.replace("*", " * ")
in read_incar

As when postprocessing vasp results NOT calculated with ase, the INCAR 
format is not always "standard", such as no space before and after "=". 
Then the present "read_incar" can not parse the keys correctly.

Also, it may be useful  to add the magnetic moment information in the 
"xdat2traj".

Zhenhua

On 5/16/2014 3:05 PM, Martin Rahm wrote:
> 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 
> <mailto: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 <mailto: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
>     >>>>
>     >>>>
>     >>>>
>     >>>>
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>     >>>
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