[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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