Hi, I am running a pw.x calculation on the oxygen vacancy formation energies on some doped perovskites. But my energies don't seem to converge with fluctuations in the total energies as shown below. Do l take them as already converged or the total energies are just oscillating. ! total energy = -1593.60308297 Ry ! total energy = -1593.60308507 Ry ! total energy = -1593.60307486 Ry ! total energy = -1593.60308297 Ry ! total energy = -1593.60308507 Ry ! total energy = -1593.60307486 Ry ! total energy = -1593.60308297 Ry ! total energy = -1593.60308507 Ry ! total energy = -1593.60307486 Ry ! total energy = -1593.60308297 Ry ! total energy = -1593.60308507 Ry ! total energy = -1593.60307486 Ry ! total energy = -1593.60308297 Ry ! total energy = -1593.60308507 Ry ! total energy = -1593.60307486 Ry ! total energy = -1593.60308297 Ry ! total energy = -1593.60308507 Ry ! total energy = -1593.60307486 Ry ! total energy = -1593.60308297 Ry ! total energy = -1593.60308507 Ry ! total energy = -1593.60307486 Ry ! total energy = -1593.60308297 Ry ! total energy = -1593.60308507 Ry ! total energy = -1593.60307486 Ry ! total energy = -1593.60308297 Ry ! total energy = -1593.60308507 Ry ! total energy = -1593.60307486 Ry ! total energy = -1593.60308297 Ry ! total energy = -1593.60308507 Ry ! total energy = -1593.60307486 Ry ! total energy = -1593.60308297 Ry ! total energy = -1593.60308507 Ry ! total energy = -1593.60307486 Ry ! total energy = -1593.60308297 Ry
-- Albert Aniagyei,PhD student Computational and Theoretical Chemistry Group Kwame Nkrumah University of Science and Technology Kumasi-Ghana _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
