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

[Zhenhua Zeng]

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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