[ase-users] how to get the pressure

[Hongliang Xin]

It just means that it has not been implemented in gpaw. I remembered
somebody said before that the mathematical expression of stress tensor
in paw formalism is very nasty.
But you can definitely do it using jacapo.
http://gilgamesh.cheme.cmu.edu/doc/software/jacapo/2-bulk/2.2-unitcell-optimization/2.2.0-unit-cell-optimization.html

Hongliang

2011/4/27 陈冠宇 <chende1633 at 163.com>:
> hi, my scribe like this:
>
> from ase import Atoms
> from gpaw import GPAW
> import numpy as np
>
> a= Atoms('H2', positions=[(0, 0, 0), (0, 0, 1.1)],
>            calculator=GPAW())
>  stress=a.get_stress()
> print  stress
>
> there is a NotImplementedError ,after i run this scribe.
> Traceback (most recent call last):
>   File "h2.py", line 10, in <module>
>     stress=a.get_stress()
>   File "/usr/local/lib/python2.6/dist-packages/ase/atoms.py", line 586, in
> get_stress
>     stress = self._calc.get_stress(self)
>   File "/usr/local/lib/python2.6/dist-packages/gpaw/aseinterface.py", line
> 78, in get_stress
>     raise NotImplementedError
> NotImplementedError
> what does it mean?  what should i do to get the pressure of system?
> Sincerely,
> chen
>
>
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-- 
Hongliang Xin
Ph.D. Candidate
Dept. of Chemical Engineering
University of Michigan
3166 HH Dow
2300 Hayward
Ann Arbor, MI 48109
Phone: (734) 647-8051
E-mail: hxin at umich.edu