[Pw_forum] etot_conv_thr and forc_conv_thr unit

[toufik esssakhri]

Dear all, 
In the input pw to the default value of etot_conv_thr is 1.0D-4 a.u, and for forc_conv_thr is 1.0D-3 a.u

etot_conv_thr
REAL


Default:
 1.0D-4
         

convergence threshold on total energy (a.u) for ionic
minimization: the convergence criterion is satisfied
when the total energy changes less than "etot_conv_thr"
between two consecutive scf steps. Note that "etot_conv_thr"
is extensive, like the total energy.
See also "forc_conv_thr" - both criteria must be satisfied
         

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forc_conv_thr
REAL


Default:
 1.0D-3
         

convergence threshold on forces (a.u) for ionic minimization:
the convergence criterion is satisfied when all components of
all forces are smaller than "forc_conv_thr".
See also "etot_conv_thr" - both criteria must be satisfied
         
a.u for the forc_conv_thr means Ry/bohr**3 and for etot_conv_thr is Ry??
in other words, is this mean that geometry optimization was performed until the remaining forces became 
smaller than 1.0D-3 Ry/Bohr**3, and the total energy during the structural optimization iterative process was 
converged to less than 1.0D-4 Ry??

i want just to check is this true or not.

cheers
taoufik
 		 	   		  
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