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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