error-1, iatom[3*(error-1)+1]+1, iatom[3*(error-1)+2]+1);
}
fprintf(stderr, "Inner product between old and new vector <= 0.0!\n"
error-1, iatom[3*(error-1)+1]+1, iatom[3*(error-1)+2]+1);
}
fprintf(stderr, "Inner product between old and new vector <= 0.0!\n"