[ase-users] how to get the pressure

[陈冠宇]

thank you for your reply.
best wish
At 2011-04-28 09:41:41，"Hongliang Xin" <hxin at umich.edu> wrote:
>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