[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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