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

[Jonas Björk]

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
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