[Pw_forum] How to ascertain simulation completion

Rajesh creativeidleminds at gmail.com
Thu Aug 3 04:56:38 CEST 2017


Dear Users
 How can I ascertain that my simulation is completed (vc-relax)? I have set
energy convergence criterion to 1*e-6. But after looking at energy values
it doesn't seem to be achieved yet my simulation is completed without any
error message. Any help will be appreciated.

number of scf cycles    =   35
number of bfgs steps    =   33

Output energy values
!    total energy              =    -789.39365574 Ry
!    total energy              =    -789.49177968 Ry
!    total energy              =    -789.62197736 Ry
!    total energy              =    -789.70070336 Ry
!    total energy              =    -789.76165454 Ry
!    total energy              =    -789.79820295 Ry
!    total energy              =    -789.81420194 Ry
!    total energy              =    -789.83369878 Ry
!    total energy              =    -789.85088108 Ry
!    total energy              =    -789.86373707 Ry
!    total energy              =    -789.87746512 Ry
!    total energy              =    -789.88620742 Ry
!    total energy              =    -789.89540658 Ry
!    total energy              =    -789.90169502 Ry
!    total energy              =    -789.90688767 Ry
!    total energy              =    -789.91152422 Ry
!    total energy              =    -789.91704561 Ry
!    total energy              =    -789.92033481 Ry
!    total energy              =    -789.92335468 Ry
!    total energy              =    -789.92625503 Ry
!    total energy              =    -789.92912462 Ry
!    total energy              =    -789.93152571 Ry
!    total energy              =    -789.93323497 Ry
!    total energy              =    -789.93455816 Ry
!    total energy              =    -789.93582650 Ry
!    total energy              =    -789.93711389 Ry
!    total energy              =    -789.93869077 Ry
!    total energy              =    -789.94157723 Ry
!    total energy              =    -789.94706606 Ry
!    total energy              =    -789.94208274 Ry
!    total energy              =    -789.94816198 Ry
!    total energy              =    -789.94943496 Ry
!    total energy              =    -789.95109732 Ry
!    total energy              =    -789.95290316 Ry
!    total energy              =    -789.95488501 Ry

Thanks
Rajesh
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