[Pw_forum] help: about the unit of force

hyello25 Qgrui hyello25 at gmail.com
Wed Apr 25 11:31:56 CEST 2007


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
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