[Pw_forum] QE output about stress and pressure

[Tsung-Lung Li]

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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>
>
>

-- 
Tsung-Lung Li, Ph. D.
Professor
Department of Electrophysics
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