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

Martin Rahm martinr at kth.se
Mon May 5 22:08:54 CEST 2014


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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