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

[Jonas Björk]

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 
>> 
>> 
>> 
>> 
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