[Pw_forum] QE output about stress and pressure

[stefano de gironcoli]

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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