Hi list,
I want to ask about (for me) curious behaviour of ADF.After a geometry
optimization is complete and gradients,energy,steps are below the
threshold,restarting from TAPE21 gives again gradients quite highier
than one to which it was earlier converged and then running few more
steps before it converges below the threshold.I did'nt use DIIS for
earlier geometry optimization...so no question of loosing any
information about previous steps.In rerun I started at same level of
ACCINT and with FULLSCF so as to reproduce earlier gradients at same
level of grid accuracy and scf convergence.But still gradient is not
reproduced....
Can somebody among developers explain it please?
Thanks
-- Your's truly Masroor Ahmad -------------------------------------------------| Institute für Anorganische und Analytische Chemie| Friedrich-Schiller Universität Jena | Carl-Zeiss Promenade 10 | D-07743 Jena (Germany) | -------------------------------------------------| Tel: +49(0)3641-644028 | Fax: +49(0)3641-644036 | Mob: +49(0)1798880964 | -------------------------------------------------| Residence: | Apartment 605,Am Herrenberg 11 | 07745 Jena (Germany) | -------------------------------------------------| -- Your's truly Masroor Ahmad -------------------------------------------------| Institute für Anorganische und Analytische Chemie| Friedrich-Schiller Universität Jena | Carl-Zeiss Promenade 10 | D-07743 Jena (Germany) | -------------------------------------------------| Tel: +49(0)3641-644028 | Fax: +49(0)3641-644036 | Mob: +49(0)1798880964 | -------------------------------------------------| Residence: | Apartment 605,Am Herrenberg 11 | 07745 Jena (Germany) | -------------------------------------------------|Received on 2003-08-07 12:03:45
This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET