[Pw_forum] QE output about stress and pressure

[stefano de gironcoli]

Dear Tsung-Lung Li,
stress is given in Cartesian coordinates.
stefano

On 09/10/2016 05:40, Tsung-Lung Li wrote:
> Dear Stefano:
>
> Thank you for your answers.
>
> The crystal I am working on is monoclinic.
>
> Is the stress given in QE outout the components on the three adjacent
> planes of a monoclinic lattice?  or on the three perpendicular Cartesian
> planes of a cube?
>
> Tsung-Lung Li
>
> On 10/08/2016 09:12 PM, stefano de gironcoli wrote:
>> it's the current estimate of the pressure
>> 1/3 of the trace of the stress tensor
>> stefano
>>
>> On 08/10/2016 15:03, quantum wrote:
>>> Dear QE Friends:
>>>
>>> I am working on the high-pressure mechanical characteristics of
>>> crystals.
>>>
>>> At the end of a scf computation, the following lines are in the
>>> output file,
>>>
>>> ------------------------------------------------------------------------------------
>>>
>>>        entering subroutine stress ...
>>>
>>>             total   stress  (Ry/bohr**3) (kbar)     P=  241.85
>>>      0.00051810  -0.00000000  -0.00008740         76.22 -0.00    -12.86
>>>     -0.00000000   0.00304364   0.00000000         -0.00 447.74      0.00
>>>     -0.00008740   0.00000000   0.00137038        -12.86 0.00    201.59
>>> ------------------------------------------------------------------------------------
>>>
>>>
>>> Two questions:
>>>
>>> (1) What is the meaning of "P=  241.85"?
>>> (2) Could you please point me to the proper references to understand
>>> the meanings
>>>       of the above output lines?
>>>
>>> Thank you in advance.
>>>
>>> Sincerely,
>>> Tsung-Lung Li
>>>
>>>
>>> Tsung-Lung Li, Ph. D.
>>> Professor
>>> Department of Applied Physics
>>> National Chia-Yi University
>>> 300 Hsueh-Fu Road, Chiayi 60004, Taiwan
>>> Phone: 886-5-2717904.  FAX: 886-5-2717909.
>>> E-mail:quantum at mail.ncyu.edu.tw
>>> URL:http://web.ncyu.edu.tw/~quantum
>>>
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>>
>>