[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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