[Pw_forum] help: about the unit of force

[Javad hashemifar]

It seems that the Total force is the square root of the sum of the
squares of all forces !

Total Force = sqrt ( sigme_i ( force_i ^ 2 ) )

Regards
Javad Hashemifar

On 4/25/07, hyello25 Qgrui <hyello25 at gmail.com> wrote:
> hi,
> what is the unit of "Total force"in the pwscf, and what does it mean?
> and does Ry/au equal ryd/bohr?
>
> for example:
>
> !    total energy              =   -15.19528681 ryd
>      estimated scf accuracy    <     0.00000010 ryd
>
>      band energy sum           =    -3.00278508 ryd
>      one-electron contribution =    -1.90959454 ryd
>      hartree contribution      =     1.92327670 ryd
>      xc contribution           =    -3.79218415 ryd
>      ewald contribution        =   -11.41678483 ryd
>
>      convergence has been achieved
>
>       Forces acting on atoms (Ry/au):
>
>      atom   1 type  1   force =    -0.00024330    0.00000000    0.00000000
>      atom   2 type  1   force =     0.00024330    0.00000000    0.00000000
>
>      Total force =     0.000344     Total SCF correction =     0.000001
>
>
>


-- 
======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
---------------------------------------------------------------------------